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authorChristoph Helma <helma@in-silico.ch>2019-10-10 18:08:44 +0200
committerChristoph Helma <helma@in-silico.ch>2019-10-10 18:08:44 +0200
commit1035124b854e21998d3fd9de4935780a19a2d3d3 (patch)
treee5966915d254da63a0f1b0fafe373d70a940db04
parentb82b4e640a11f3821b2bcf78fbbeead5d80b9066 (diff)
Makefile update, obsolete scripts removedpa
Diffstat
-rw-r--r--10-fold-crossvalidations/confusion-matrices/lazar-all.csv2
-rw-r--r--10-fold-crossvalidations/confusion-matrices/lazar-high-confidence.csv2
-rw-r--r--10-fold-crossvalidations/confusion-matrices/lazar-padel-all.csv2
-rw-r--r--10-fold-crossvalidations/confusion-matrices/lazar-padel-high-confidence.csv2
-rw-r--r--10-fold-crossvalidations/lazar/lazar-crossvalidation.id1
-rw-r--r--10-fold-crossvalidations/summaries/lazar-all.csv1
-rw-r--r--10-fold-crossvalidations/summaries/lazar-high-confidence.csv1
-rw-r--r--10-fold-crossvalidations/summaries/lazar-padel-all.csv1
-rw-r--r--10-fold-crossvalidations/summaries/lazar-padel-high-confidence.csv1
-rw-r--r--Makefile57
-rw-r--r--data/mutagenicity.sdf617861
-rw-r--r--models/carcinogenicity.id1
-rw-r--r--models/mutagenicity-merged.id1
-rwxr-xr-xscripts/drop-database.rb5
-rwxr-xr-xscripts/export-fingerprints.rb7
-rwxr-xr-xscripts/export.rb7
-rwxr-xr-xscripts/lazar-crossvalidation.rb8
-rwxr-xr-xscripts/lazar-model.rb6
-rwxr-xr-xscripts/repeated_crossvalidation_summary.rb15
19 files changed, 617904 insertions, 77 deletions
diff --git a/10-fold-crossvalidations/confusion-matrices/lazar-all.csv b/10-fold-crossvalidations/confusion-matrices/lazar-all.csv
new file mode 100644
index 0000000..4123387
--- /dev/null
+++ b/10-fold-crossvalidations/confusion-matrices/lazar-all.csv
@@ -0,0 +1,2 @@
+3326,833
+583,3039
diff --git a/10-fold-crossvalidations/confusion-matrices/lazar-high-confidence.csv b/10-fold-crossvalidations/confusion-matrices/lazar-high-confidence.csv
new file mode 100644
index 0000000..339aa6a
--- /dev/null
+++ b/10-fold-crossvalidations/confusion-matrices/lazar-high-confidence.csv
@@ -0,0 +1,2 @@
+2816,571
+365,2138
diff --git a/10-fold-crossvalidations/confusion-matrices/lazar-padel-all.csv b/10-fold-crossvalidations/confusion-matrices/lazar-padel-all.csv
new file mode 100644
index 0000000..e7ca1d4
--- /dev/null
+++ b/10-fold-crossvalidations/confusion-matrices/lazar-padel-all.csv
@@ -0,0 +1,2 @@
+593,466
+1253,1777
diff --git a/10-fold-crossvalidations/confusion-matrices/lazar-padel-high-confidence.csv b/10-fold-crossvalidations/confusion-matrices/lazar-padel-high-confidence.csv
new file mode 100644
index 0000000..b88df93
--- /dev/null
+++ b/10-fold-crossvalidations/confusion-matrices/lazar-padel-high-confidence.csv
@@ -0,0 +1,2 @@
+593,466
+1251,1771
diff --git a/10-fold-crossvalidations/lazar/lazar-crossvalidation.id b/10-fold-crossvalidations/lazar/lazar-crossvalidation.id
deleted file mode 100644
index 0755ce8..0000000
--- a/10-fold-crossvalidations/lazar/lazar-crossvalidation.id
+++ /dev/null
@@ -1 +0,0 @@
-5d583ca55e370e382d838749
diff --git a/10-fold-crossvalidations/summaries/lazar-all.csv b/10-fold-crossvalidations/summaries/lazar-all.csv
new file mode 100644
index 0000000..e68ff79
--- /dev/null
+++ b/10-fold-crossvalidations/summaries/lazar-all.csv
@@ -0,0 +1 @@
+{"accuracy":0.818018249582316,"true_positive_rate":0.8508569966743412,"true_negative_rate":0.7848657024793388,"positive_predictive_value":0.7997114691031498,"negative_predictive_value":0.8390392048591938}
diff --git a/10-fold-crossvalidations/summaries/lazar-high-confidence.csv b/10-fold-crossvalidations/summaries/lazar-high-confidence.csv
new file mode 100644
index 0000000..a9f852e
--- /dev/null
+++ b/10-fold-crossvalidations/summaries/lazar-high-confidence.csv
@@ -0,0 +1 @@
+{"accuracy":0.8410865874363328,"true_positive_rate":0.8852562087393901,"true_negative_rate":0.7892211148025101,"positive_predictive_value":0.8314142308827871,"negative_predictive_value":0.8541749900119856}
diff --git a/10-fold-crossvalidations/summaries/lazar-padel-all.csv b/10-fold-crossvalidations/summaries/lazar-padel-all.csv
new file mode 100644
index 0000000..d8ce18a
--- /dev/null
+++ b/10-fold-crossvalidations/summaries/lazar-padel-all.csv
@@ -0,0 +1 @@
+{"accuracy":0.5796038151137197,"true_positive_rate":0.32123510292524377,"true_negative_rate":0.792242532322782,"positive_predictive_value":0.5599622285174694,"negative_predictive_value":0.5864686468646865}
diff --git a/10-fold-crossvalidations/summaries/lazar-padel-high-confidence.csv b/10-fold-crossvalidations/summaries/lazar-padel-high-confidence.csv
new file mode 100644
index 0000000..7ec0b1e
--- /dev/null
+++ b/10-fold-crossvalidations/summaries/lazar-padel-high-confidence.csv
@@ -0,0 +1 @@
+{"accuracy":0.5792697868169566,"true_positive_rate":0.3215835140997831,"true_negative_rate":0.7916852928028609,"positive_predictive_value":0.5599622285174694,"negative_predictive_value":0.586035737921906}
diff --git a/Makefile b/Makefile
index 47c6aad..421d75e 100644
--- a/Makefile
+++ b/Makefile
@@ -1,5 +1,5 @@
# Manuscript
-# please install pandoc-scholar (https://github.com/pandoc-scholar/pandoc-scholar) in the pandoc-scholar directory or point PANDOC_SCHOLAR_PATH to tour installation
+# please install pandoc-scholar (https://github.com/pandoc-scholar/pandoc-scholar) in the pandoc-scholar directory or point PANDOC_SCHOLAR_PATH to your installation
ARTICLE_FILE = mutagenicity.md
PANDOC_SCHOLAR_PATH = pandoc-scholar
@@ -13,7 +13,13 @@ include $(PANDOC_SCHOLAR_PATH)/Makefile
# Lazar
-LAZAR_DIR = "../lazar"
+LAZAR_DIR = ../lazar
+LAZAR_MODEL_DIR = $(LAZAR_DIR)/models/mutagenicity
+LAZAR_PADEL_MODEL_DIR = $(LAZAR_DIR)/models/mutagenicity-padel
+LAZAR_SUMMARY_DIR = $(LAZAR_MODEL_DIR)/crossvalidation/summaries
+LAZAR_PADEL_SUMMARY_DIR = $(LAZAR_PADEL_MODEL_DIR)/crossvalidation/summaries
+LAZAR_CONFUSION_MATRIX_DIR = $(LAZAR_MODEL_DIR)/crossvalidation/confusion_matrices
+LAZAR_PADEL_CONFUSION_MATRIX_DIR = $(LAZAR_PADEL_MODEL_DIR)/crossvalidation/confusion_matrices
# Experiments
@@ -21,16 +27,17 @@ SUMMARIES_DIR = 10-fold-crossvalidations/summaries
CONFUSION_MATRICES_DIR = 10-fold-crossvalidations/confusion-matrices
R_CV_DIR = 10-fold-crossvalidations/R
TENSORFLOW_CV_DIR = 10-fold-crossvalidations/tensorflow
-LAZAR_CV_DIR = 10-fold-crossvalidations/lazar
#tables = tables/R-SVM.csv tables/R-RF.csv tables/R-DL.csv
-SUMMARIES = $(SUMMARIES_DIR)/R-SVM.csv $(SUMMARIES_DIR)/R-RF.csv $(SUMMARIES_DIR)/R-DL.csv $(SUMMARIES_DIR)/tensorflow-all.csv $(SUMMARIES_DIR)/tensorflow-selected.csv $(SUMMARIES_DIR)/lazar-all.csv $(SUMMARIES_DIR)/lazar-high-confidence.csv
-# TODO lazar model/cv with PaDEL descriptors
+SUMMARIES = $(SUMMARIES_DIR)/R-SVM.csv $(SUMMARIES_DIR)/R-RF.csv $(SUMMARIES_DIR)/R-DL.csv $(SUMMARIES_DIR)/tensorflow-all.csv $(SUMMARIES_DIR)/tensorflow-selected.csv $(SUMMARIES_DIR)/lazar-all.csv $(SUMMARIES_DIR)/lazar-high-confidence.csv $(SUMMARIES_DIR)/lazar-padel-all.csv $(SUMMARIES_DIR)/lazar-padel-high-confidence.csv
+
+CONFUSION_MATRICES = $(CONFUSION_MATRICES_DIR)/R-SVM.csv $(CONFUSION_MATRICES_DIR)/R-RF.csv $(CONFUSION_MATRICES_DIR)/R-DL.csv $(CONFUSION_MATRICES_DIR)/tensorflow-all.csv $(CONFUSION_MATRICES_DIR)/tensorflow-selected.csv $(CONFUSION_MATRICES_DIR)/lazar-all.csv $(CONFUSION_MATRICES_DIR)/lazar-high-confidence.csv $(CONFUSION_MATRICES_DIR)/lazar-padel-all.csv $(CONFUSION_MATRICES_DIR)/lazar-padel-high-confidence.csv
DATA = data/mutagenicity.sdf data/mutagenicity.csv data/mutagenicity-fingerprints.csv
all: $(SUMMARIES) $(DATA) #$(tables)
+export: $(DATA)
# summaries
@@ -57,35 +64,33 @@ $(CONFUSION_MATRICES_DIR)/R-DL.csv: $(R_CV_DIR)/Sgl-Observations-DL.csv
scripts/cv-r-confusion-matrix.rb $< > $@
## lazar
-$(CONFUSION_MATRICES_DIR)/lazar-all.csv: $(LAZAR_CV_DIR)/lazar-crossvalidation.id
- scripts/cv-lazar-confusion-matrix.rb all $< > $@
+$(CONFUSION_MATRICES_DIR)/lazar-all.csv: $(LAZAR_CONFUSION_MATRIX_DIR)
+ cp $</all $@
+
+$(CONFUSION_MATRICES_DIR)/lazar-high-confidence.csv: $(LAZAR_CONFUSION_MATRIX_DIR)
+ cp $</high_confidence $@
-$(CONFUSION_MATRICES_DIR)/lazar-high-confidence.csv: $(LAZAR_CV_DIR)/lazar-crossvalidation.id
- scripts/cv-lazar-confusion-matrix.rb high-confidence $< > $@
+$(CONFUSION_MATRICES_DIR)/lazar-padel-all.csv: $(LAZAR_PADEL_CONFUSION_MATRIX_DIR)
+ cp $</all $@
-# TODO lazar model/cv with PaDEL descriptors
+$(CONFUSION_MATRICES_DIR)/lazar-padel-high-confidence.csv: $(LAZAR_PADEL_CONFUSION_MATRIX_DIR)
+ cp $</high_confidence $@
# exports
-data/mutagenicity-fingerprints.csv: $(LAZAR_CV_DIR)/lazar-crossvalidation.id
- scripts/export-fingerprints.rb $< > $@
+data/mutagenicity-fingerprints.csv: $(LAZAR_DIR)/models/mutagenicity
+ $(LAZAR_DIR)/bin/export-fingerprints.rb $< > $@
-data/mutagenicity.csv: $(LAZAR_CV_DIR)/lazar-crossvalidation.id
- scripts/export.rb $< training_csv > $@
+data/mutagenicity.csv: $(LAZAR_DIR)/models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv
+ cp $< > $@
-data/mutagenicity.sdf: $(LAZAR_CV_DIR)/lazar-crossvalidation.id
- scripts/export.rb $< sdf > $@
+data/mutagenicity.sdf: $(LAZAR_DIR)/models/mutagenicity/Mutagenicity-Salmonella_typhimurium.csv
+ $(LAZAR_DIR)/bin/export-sdf.rb $< > $@
# lazar models and crossvalidations
+$(LAZAR_SUMMARY_DIR):
+ make -C $(LAZAR_MODEL_DIR)
-$(LAZAR_CV_DIR)/lazar-crossvalidation.id: ../lazar/data/Mutagenicity-Salmonella_typhimurium.csv # adjust to match the location of your lazar libraries
- scripts/lazar-crossvalidation.rb $< > $@
-
-# import
-# TODO lazar model/cv with PaDEL descriptors
-
-# cleanup
-
-drop-database:
- scripts/drop-database.rb
+$(LAZAR_PADEL_SUMMARY_DIR):
+ make -C $(LAZAR_PADEL_MODEL_DIR)
diff --git a/data/mutagenicity.sdf b/data/mutagenicity.sdf
new file mode 100644
index 0000000..fc1413b
--- /dev/null
+++ b/data/mutagenicity.sdf
@@ -0,0 +1,617861 @@
+O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O
+ OpenBabel08191913453D
+
+ 68 78 0 0 0 0 0 0 0 0999 V2000
+ 0.9467 0.0563 -0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2176 0.0563 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9890 -1.2031 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3398 -2.4387 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0830 -3.5979 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4695 -3.5390 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1230 -2.3271 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3923 -1.1410 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0468 0.0743 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3177 0.0846 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3810 1.2639 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9809 1.3024 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3371 2.6162 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0833 3.0083 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0291 4.3628 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3533 4.8359 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1691 3.7193 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4437 3.5662 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0442 2.4348 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4369 2.4157 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1893 3.6786 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0290 4.5744 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7340 5.7741 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6009 6.0798 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7709 5.1750 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0609 3.9656 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2127 3.0828 -2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5447 2.0024 -2.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0346 3.2852 -3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1332 2.3240 -4.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9819 2.5322 -5.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7398 3.7049 -5.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6510 4.6557 -4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8024 4.4571 -3.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6942 5.4736 -2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3634 6.5534 -2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5983 6.2020 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5427 7.0898 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2349 6.6280 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0294 5.2768 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4661 4.7804 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4261 5.6132 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7545 3.2881 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3032 2.4355 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3514 1.0431 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0438 0.5348 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7515 1.3744 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4689 2.7619 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9156 7.6214 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1158 7.2037 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2708 -2.4849 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5898 -4.5474 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0373 -4.4459 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1925 -2.2963 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2736 2.3880 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9347 1.5255 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6052 6.4597 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1384 7.0050 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5570 1.4247 -4.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0557 1.7908 -6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3902 3.8568 -6.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2313 5.5519 -4.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6045 6.5659 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7342 8.1425 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9306 2.8512 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8182 0.4001 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0732 -0.5257 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5009 0.9694 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 51 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 52 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 53 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 54 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 19 2 0 0 0 0
+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 55 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 40 2 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 37 2 0 0 0 0
+ 17 18 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 56 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 26 2 0 0 0 0
+ 22 23 2 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 57 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 58 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 35 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 28 2 0 0 0 0
+ 27 29 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 34 2 0 0 0 0
+ 30 31 2 0 0 0 0
+ 30 59 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 60 1 0 0 0 0
+ 32 33 2 0 0 0 0
+ 32 61 1 0 0 0 0
+ 33 34 1 0 0 0 0
+ 33 62 1 0 0 0 0
+ 34 35 1 0 0 0 0
+ 35 36 2 0 0 0 0
+ 37 38 1 0 0 0 0
+ 37 63 1 0 0 0 0
+ 38 39 2 0 0 0 0
+ 38 64 1 0 0 0 0
+ 39 40 1 0 0 0 0
+ 39 49 1 0 0 0 0
+ 40 41 1 0 0 0 0
+ 41 42 2 0 0 0 0
+ 41 43 1 0 0 0 0
+ 43 44 1 0 0 0 0
+ 43 48 2 0 0 0 0
+ 44 45 2 0 0 0 0
+ 44 65 1 0 0 0 0
+ 45 46 1 0 0 0 0
+ 45 66 1 0 0 0 0
+ 46 47 2 0 0 0 0
+ 46 67 1 0 0 0 0
+ 47 48 1 0 0 0 0
+ 47 68 1 0 0 0 0
+ 48 49 1 0 0 0 0
+ 49 50 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNC(=O)CNC(=O)C=N#N
+ OpenBabel08191913453D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9803 -0.0809 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5070 0.1073 -1.3808 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3381 -0.9167 -2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7618 -0.7482 -3.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7053 -2.1769 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5197 -2.9030 -0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8321 -3.1532 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8912 -3.7809 0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1115 -2.6612 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2079 -2.0114 1.2926 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2229 -1.4097 0.9903 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6403 -0.9731 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0003 -0.0809 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7534 0.9530 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2403 -1.9114 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3205 -2.8012 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -3.2332 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1159 -2.8433 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 18 1 0 0 0 0
+ 10 11 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N1C(=O)C(=N#N)C=NC1=O
+ OpenBabel08191913453D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 0.3680 1.2920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.3530 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5525 0.7003 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0040 -0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9399 -1.8817 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8063 -2.7379 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4180 -1.3290 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3490 -0.3300 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9360 0.9720 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8043 1.9000 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6365 2.2760 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7161 -2.3566 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)CNC(=O)C=N#N
+ OpenBabel08191913453D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0924 0.0091 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3574 -0.0565 -1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9135 -0.0565 -1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1174 -0.1243 -2.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9625 1.0703 -2.7628 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4201 0.9287 -2.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1508 1.9615 -3.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0535 -0.4530 -2.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2971 -1.5222 -2.7521 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5968 -2.5121 -2.6364 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5824 0.0547 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1124 0.0091 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7325 -0.9997 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4221 -0.1662 -3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5375 1.9975 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1145 -0.5561 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CC(C1=CC(=N#N)C(=O)C=C1)O)N=O
+ OpenBabel08191913453D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9547 0.0597 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4480 -1.3727 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9547 -2.1259 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0220 -1.4467 2.5045 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7570 -2.1158 3.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6309 -1.1022 4.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6186 -0.4950 3.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4456 -1.2479 2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2549 -0.7013 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0654 -1.4720 1.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2564 0.6269 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0419 1.1248 0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4197 1.4405 2.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5961 0.9007 3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3409 -1.7486 5.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7320 -0.8003 1.4583 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9581 -0.8003 1.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5980 0.5379 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6220 -1.3727 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8047 -0.4383 2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3722 -2.8888 3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0617 -2.5432 4.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0157 -0.3292 4.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4631 -2.3066 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4141 2.4953 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9379 1.5228 3.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9158 -2.4710 4.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)COC(=O)C=N#N
+ OpenBabel08191913453D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ 0.4671 -1.1907 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0529 -1.1907 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5262 -0.1045 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1832 1.2275 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4525 1.4474 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6898 2.3902 -1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4462 2.1626 -2.9412 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1465 1.9518 -3.9153 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6171 0.1698 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4095 -2.1107 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4095 -1.0893 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4314 3.3939 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CC(C1=CC(=O)C(=N#N)C=C1)O)N=O
+ OpenBabel08191913453D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ -0.9100 -3.1161 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4771 -5.7641 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C
+ OpenBabel08191913453D
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
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+ 28 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc(N)nc(n1)N
+ OpenBabel08191913453D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0338 0.0940 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2988 1.1685 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8451 1.7592 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0513 2.9842 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2513 3.9460 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0625 3.5719 -4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913453D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8341 2.4847 0.0146 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC(=O)Nc1snc2c1cccc2)C
+ OpenBabel08191913453D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1C)C
+ OpenBabel08191913453D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12
+ OpenBabel08191913453D
+
+ 68 71 0 0 0 0 0 0 0 0999 V2000
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+ 30 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)CCC
+ OpenBabel08191913453D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br
+ OpenBabel08191913453D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
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+ 0.0176 -2.2274 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0834 -3.9884 5.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1958 -5.9204 6.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1968 -6.8568 5.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1396 -5.9100 3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)Nc1nc2c([nH]1)cccc2
+ OpenBabel08191913453D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0780 -0.0413 0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3430 0.7054 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9279 0.7054 -0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0780 1.4522 -2.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5480 1.4522 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2651 2.5413 -2.1892 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5852 2.0985 -2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6124 0.7238 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2826 0.3364 -1.8366 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7903 0.0199 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9631 0.7362 -1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9539 2.0968 -2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7778 2.8003 -2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5680 -0.5594 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0980 -0.0413 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5680 1.9703 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9278 -0.6110 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7953 -1.0330 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8999 0.2283 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8840 2.6136 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7805 3.8556 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](CCC(=O)c1cocc1)O
+ OpenBabel08191913453D
+
+ 24 24 0 0 1 0 0 0 0 0999 V2000
+ 0.9295 1.1941 -2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4229 1.2603 -0.7266 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9296 0.0536 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3833 0.1219 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9598 1.4798 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9568 1.5562 0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3439 2.7463 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0412 3.0493 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8255 4.2567 -1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0778 4.7519 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0232 3.8591 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9971 1.2603 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3585 0.4724 -2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9608 0.9088 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8241 2.1544 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.1563 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8696 0.1925 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5237 -0.9022 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9410 -0.6470 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4433 -0.0170 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2574 2.4087 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2778 5.7015 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0827 3.9738 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3304 0.4229 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)oc1c2cccc1
+ OpenBabel08191913453D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9813 0.0537 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2463 1.3213 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6520 2.4144 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0067 3.6052 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1005 3.7343 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5223 2.6240 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8141 1.4113 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5768 2.9729 1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9335 4.2478 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0090 4.8191 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1744 6.1576 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1788 6.8784 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0237 6.3414 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9297 5.0723 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4713 -0.8259 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0013 0.0537 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4883 2.3186 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3136 4.4393 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1109 0.5603 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 6.6032 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3072 7.9005 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7989 6.9572 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6214 4.6924 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)c1cc(C)ccc1cc2
+ OpenBabel08191913453D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0873 0.0074 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5806 -1.4083 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6713 -1.6406 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1181 -2.9113 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3073 -4.0017 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9656 -3.7613 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3945 -2.4485 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8052 -4.9085 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0714 -4.7377 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8295 -5.8432 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2136 -5.6607 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3408 -7.1253 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1059 -7.3172 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3116 -6.2111 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0294 -6.3856 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7440 -5.3299 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7306 0.6415 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7306 0.3698 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2935 -0.8110 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0837 -3.0753 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3559 -2.2587 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4499 -3.7544 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1335 -5.1271 -2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8275 -5.1072 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6540 -6.6193 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9408 -7.9726 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7442 -8.3094 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3350 -7.3761 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7093 -5.5015 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N
+ OpenBabel08191913453D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9862 -0.0198 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4795 1.1827 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9195 2.3766 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6623 3.5437 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0737 3.5289 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5925 2.2569 2.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3135 1.0756 2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7874 -0.1491 2.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5328 -0.1942 3.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8070 0.9656 4.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3436 2.1869 4.0017 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0600 -1.5280 4.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1583 -2.5063 4.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6149 -3.4214 5.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9576 -3.7869 5.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7942 -2.9693 4.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3458 -1.7619 4.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1749 4.8291 2.7905 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5568 5.6654 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0365 4.8277 0.8718 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8338 5.2409 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7375 7.1228 1.8991 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6295 0.0321 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6295 -0.9183 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0562 -0.0198 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4955 2.4292 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3839 0.9108 5.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1698 -2.5629 4.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9657 -3.8124 6.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2999 -4.7091 5.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8291 -3.2311 4.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0570 -1.0199 4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2702 5.9323 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7358 5.7097 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0755 4.3817 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3314 7.6529 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2690 7.6039 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(/C(=N/O)/C=O)N=O
+ OpenBabel08191913453D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0178 0.0714 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5112 -0.5377 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0012 0.2543 2.5023 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0459 0.8928 3.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4844 1.6016 4.4372 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4058 2.1966 5.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4485 0.7341 3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8721 0.0493 2.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3972 0.4026 2.7153 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8060 1.0632 3.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6612 1.0765 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6612 -0.5051 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0878 0.0714 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5588 -0.5377 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8678 -1.5429 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0725 2.7354 6.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1438 1.1988 3.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 12 1 0 0 0 0
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+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNc1nnc(c2c1cccc2)NN
+ OpenBabel08191913453D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9196 -0.0573 -0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4462 -1.3794 -0.2266 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3989 -2.0279 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2259 -3.2940 1.0873 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0478 -3.9124 2.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9889 -3.2155 2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2771 -1.8562 2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4606 -1.2307 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7426 0.1009 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8256 0.7460 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6279 0.1196 2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3513 -1.1580 2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8030 -3.8840 3.6117 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5548 -5.2429 3.9407 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5796 0.2862 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9396 -0.0573 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6927 -1.8790 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1191 0.6024 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0624 1.7402 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4598 0.6450 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9414 -1.6206 3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5462 -3.3719 4.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3919 -5.7958 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7833 -5.5946 3.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)NCNC(=O)C=C
+ OpenBabel08191913453D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ -1.8206 2.0519 0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9202 -0.1853 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1852 -1.3851 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5403 -2.5128 0.4406 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1528 -3.7207 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4598 -4.6957 0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4189 -3.8036 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0903 -2.7599 -2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8698 1.8879 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9402 -0.1853 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4437 -1.6218 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1332 -1.2008 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3617 -2.4572 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8648 -4.6828 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2776 -2.8183 -3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6445 -1.8807 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1cc2cccc3-c4c(-c(c1)c23)cccc4
+ OpenBabel08191913453D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1c1ccccc1
+ OpenBabel08191913453D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C
+ OpenBabel08191913453D
+
+ 64 72 0 0 0 0 0 0 0 0999 V2000
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+ -0.7288 1.6690 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 40 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nc(N)nc(n1)N
+ OpenBabel08191913453D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0570 0.0231 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8302 -1.8866 4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0119 -0.5814 5.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNc1nc(N)nc(n1)Cl
+ OpenBabel08191913453D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -0.7670 5.0892 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5582 5.8079 -2.9543 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0383 4.7416 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1485 3.7608 0.6710 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6688 1.1779 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2169 6.5303 -3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913453D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
+ -1.4310 0.3240 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4210 1.3820 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7030 2.3212 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4323 1.4285 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCB(CCCC)CCCC
+ OpenBabel08191913453D
+
+ 40 39 0 0 0 0 0 0 0 0999 V2000
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+ 0.4053 -0.8069 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1947 -2.8569 0.1683 B 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9947 -4.2387 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8686 -4.2255 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8563 -3.0735 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7302 -3.2472 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9947 -1.4752 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6275 -0.5870 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1331 -0.3100 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6099 -4.3609 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2994 -5.0496 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4036 -5.1495 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2534 -4.1032 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4715 -3.0642 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3213 -2.1495 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2652 -4.1712 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4255 -2.4362 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1150 -3.2564 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7362 -0.9815 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0467 -1.6702 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1625 0.3370 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8860 -1.0807 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3009 1.3153 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0244 -0.2339 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl
+ OpenBabel08191913453D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0066 0.0666 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4999 1.4370 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2307 2.1133 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2370 2.2982 4.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9402 0.9298 3.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5682 0.0006 3.4953 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6087 0.9638 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4435 0.4127 1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3315 1.2891 0.3740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6860 -1.2737 1.5896 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3360 2.6974 2.3274 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6499 -0.1601 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6817 1.8598 4.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C
+ OpenBabel08191913453D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
+ -1.0064 1.1525 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4398 1.2035 -0.8626 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.2572 1.1072 -2.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5145 4.7651 -3.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5135 4.9528 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3515 3.6787 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1997 6.1555 1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1411 1.8246 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6499 1.4400 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2465 0.1571 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0539 2.2814 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7800 3.5885 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0233 3.6991 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3137 7.0523 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8714 6.1758 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNN=NCC
+ OpenBabel08191913453D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0587 0.0798 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5521 -0.1900 -1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0421 -1.4993 -1.8487 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1193 -2.5189 -2.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1302 -2.2995 -2.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0855 -3.3550 -2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8701 -3.7516 -3.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7021 -0.6832 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7021 1.0328 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5179 -0.1900 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0449 -1.6754 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9339 -4.2073 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0840 -2.9918 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8715 -4.1148 -4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5654 -4.5199 -4.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0217 -2.8993 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8591 2.5035 -0.0021 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.0848 2.5349 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1441 3.6720 0.0119 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9463 0.0738 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3
+ OpenBabel08191913453D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0775 -0.0520 0.0360 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4475 -0.0520 0.0360 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.9867 -1.9609 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5846 -0.8981 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.7917 -3.3255 3.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccco1
+ OpenBabel08191913453D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+ 0.5545 1.1658 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0611 2.4638 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5465 3.6336 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1486 4.6113 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9819 3.9572 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9324 2.6058 0.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0278 0.0682 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9111 1.0793 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5155 1.1658 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1661 3.7945 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9781 5.6670 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5881 4.4246 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1
+ OpenBabel08191913453D
+
+ 33 35 0 0 1 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3066 1.1955 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6553 1.6122 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5405 1.0967 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0428 0.3371 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7122 -0.0026 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0323 1.3349 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3190 2.8257 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5635 3.5437 -1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -6.7705 5.0406 -1.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2741 4.0207 -2.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6863 1.4176 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9807 2.3998 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6990 0.0024 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3579 -0.6570 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3488 0.9586 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5641 0.8295 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3691 2.9934 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0024 3.2020 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7206 2.9157 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1316 3.8691 -3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3246 3.8558 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2c(c3c1cccc3)ccc1c2cccc1
+ OpenBabel08191913453D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+ -0.8635 -1.3267 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6344 -1.8674 1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2426 -1.6772 3.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0236 -0.9093 3.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0013 -2.2094 4.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1361 -2.9251 4.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5916 -3.1631 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8495 -2.6321 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2852 -2.8516 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4248 -3.5697 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1597 -4.0869 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7599 -3.8906 2.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1753 -1.4804 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1795 1.1111 4.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9017 0.2110 6.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1286 -1.0711 5.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6805 -2.0488 5.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6967 -3.3150 4.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7284 -2.4589 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7572 -3.7370 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0504 -4.6461 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3356 -4.2903 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1N=Nc1ccccc1)cccc2
+ OpenBabel08191913453D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7950 1.2130 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1043 0.0234 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9594 0.7134 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N
+ OpenBabel08191913453D
+
+ 41 42 0 0 1 0 0 0 0 0999 V2000
+ -2.4000 0.0030 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9860 -0.0260 -0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.2430 -1.2840 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2910 1.2440 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8552 0.8102 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8585 -0.8518 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9594 -0.0688 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3100 -1.3367 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6933 -2.1435 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O
+ OpenBabel08191913453D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0512 -0.0609 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0789 -3.8496 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3396 -7.3457 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4485 -5.8600 -4.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4489 -5.2696 -5.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5038 -6.9798 -5.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C(Br)C
+ OpenBabel08191913453D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9662 -0.0486 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2
+ OpenBabel08191913453D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC
+ OpenBabel08191913453D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C
+ OpenBabel08191913453D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[P@](=S)(Sc1ccccc1)OCC
+ OpenBabel08191913453D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)N)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ -2.4230 -0.9750 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCSCCSP(=O)(OC)OC
+ OpenBabel08191913453D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+ 12 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccccc1C
+ OpenBabel08191913453D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C
+ OpenBabel08191913453D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+ -2.0291 2.7321 -2.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccccc1
+ OpenBabel08191913453D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(N)c(cc1Cl)S(=O)(=O)O
+ OpenBabel08191913453D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O
+ OpenBabel08191913453D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 0.3340 2.7200 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2552 -2.1394 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1192 2.0063 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3863 2.8537 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5253 -1.9847 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.9723 -2.4214 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.2457 -1.6095 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.8902 2.4385 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.7400 0.2769 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 23 37 1 0 0 0 0
+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C
+ OpenBabel08191913453D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0492 0.0640 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5592 1.4461 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9108 1.4461 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4175 0.6398 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9275 1.2421 2.4764 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8827 1.7276 3.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4591 2.2484 4.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3771 1.6069 3.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2131 2.6806 3.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5780 2.5720 3.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0942 1.4061 2.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2876 0.3163 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9030 0.4213 2.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9775 -0.7188 2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7647 -0.5565 2.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5639 -1.9927 1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7955 -3.1404 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3037 -4.1940 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6226 -4.1627 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4353 -3.1180 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9310 -2.0250 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8559 -0.9198 1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0689 -1.0258 1.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0492 2.0484 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6925 -0.3744 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6926 -0.5036 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1192 0.0640 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2675 2.4522 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2675 1.0077 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4875 0.6398 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0608 -0.3663 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0754 1.3231 2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8075 3.5913 3.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2258 3.3965 3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1443 1.3396 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7985 -3.2018 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6810 -5.0314 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0026 -4.9553 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4683 -3.1360 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6926 1.4808 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1192 2.0484 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6925 3.0545 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 24 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)c2c(c1)c(N)sn2
+ OpenBabel08191913453D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0511 0.0741 0.0436 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8311 0.0741 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4944 1.2603 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8448 1.3184 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6712 2.8950 0.0664 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5891 0.1371 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9010 -1.1087 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4904 -1.1048 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8401 -2.0535 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5974 -3.5033 0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0292 -1.4692 0.0638 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8990 -0.1582 0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9334 2.1714 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9478 -2.0270 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6420 -3.8605 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3844 -4.1522 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 15 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl
+ OpenBabel08191913453D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9484 -0.0593 -0.0618 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7284 -0.0593 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5396 -1.5433 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4651 -0.2910 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8282 -2.2009 2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5632 -2.4382 2.5390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4535 0.7077 2.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8610 1.8875 1.6993 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1147 -0.3530 3.3941 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8634 1.2208 3.0793 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2682 2.1781 0.9453 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0850 -0.4528 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0850 0.9419 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3334 -2.6039 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6310 -2.2057 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5695 0.1107 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4594 -0.5306 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8214 -0.8315 3.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3768 -1.7126 3.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8364 1.2262 3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O
+ OpenBabel08191913453D
+
+ 58 63 0 0 0 0 0 0 0 0999 V2000
+ 0.9256 0.0509 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4189 1.4831 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9449 1.7288 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4120 3.0295 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8038 3.2854 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5079 4.0893 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8668 3.8412 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9787 5.4885 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2121 5.7731 0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3014 7.8904 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6656 8.2645 0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8383 6.7540 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7447 7.1546 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0879 6.8063 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3642 5.6055 -2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0416 3.7519 -5.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2651 4.4910 -2.7999 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5689 -0.4239 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9956 0.0509 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6320 0.9113 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4493 2.5236 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3627 2.3213 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3732 7.5608 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3942 9.8853 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6933 4.8182 -4.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4007 2.7835 -7.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6128 2.7614 -6.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3912 3.5330 -4.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5497 6.0049 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7515 10.4546 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 39 57 1 0 0 0 0
+ 40 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCl
+ OpenBabel08191913453D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9563 -0.0509 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4830 0.3219 -1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9563 1.6219 -1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3630 2.7841 -0.4695 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5996 -1.0304 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5996 0.6478 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0263 -0.0509 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0263 1.6219 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5996 1.9028 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCOCC1
+ OpenBabel08191913453D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9261 -0.0562 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1522 -0.0562 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8622 -1.2682 0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3368 -2.4102 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0867 -3.5731 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2800 -3.9395 1.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7553 -2.8339 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0854 -1.6506 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0492 -2.6968 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4196 -2.1293 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3513 -3.2801 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7413 -4.4108 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6465 -3.1336 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9995 -2.5444 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -1.9116 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4197 -0.8293 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N
+ OpenBabel08191913453D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2570 0.0005 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9665 1.2306 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8247 1.5258 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6754 2.6284 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4728 3.5325 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5625 3.2094 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7867 2.0806 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4169 4.0526 -2.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4747 3.7266 -3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5778 2.5207 -3.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6291 2.1979 -4.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5786 3.0774 -5.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4913 4.2839 -4.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4261 4.6040 -3.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6663 2.7632 -6.1241 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8427 0.9704 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5432 2.7374 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9930 4.4675 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0308 1.8847 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3888 1.8516 -3.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6949 1.2613 -5.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6925 4.9643 -4.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3442 5.5231 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0990 3.4062 -6.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7413 1.8825 -6.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Nc1ccccc1
+ OpenBabel08191913453D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3070 0.0006 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9851 0.5895 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3876 0.5997 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0824 1.2017 -2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3857 1.8164 -3.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9885 1.8167 -3.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3031 1.1942 -2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8138 -0.4447 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9260 0.1366 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1524 1.1953 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9222 2.2898 -3.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4536 2.2975 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2336 1.1717 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 16 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCOC(=O)C(=C)C
+ OpenBabel08191913453D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9947 -0.0836 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4880 -0.9285 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9947 -0.3485 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4880 1.0763 2.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0320 1.0763 2.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5053 0.2870 3.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1623 -1.0887 3.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4316 -1.6135 2.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6690 -1.9336 4.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4511 -1.3718 5.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3017 -3.4062 4.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6380 0.9194 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6380 -0.4919 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0647 -0.0836 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5820 -0.9285 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8447 -1.9316 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6380 -0.9433 3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0647 -0.3485 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8447 1.4846 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8447 1.6711 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3887 2.0794 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3887 0.6681 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8077 -1.9666 6.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7096 -0.3352 5.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6644 -3.9143 4.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2378 -3.5060 5.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7446 -3.8350 5.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccccc1
+ OpenBabel08191913453D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0192 0.0903 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3092 -0.6846 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9446 -1.3781 1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2108 -0.6846 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8903 -0.5597 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2693 -0.8639 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9564 -0.9091 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2269 -0.9625 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8622 -0.8043 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0192 0.0903 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4154 -0.2602 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7919 -1.0719 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0263 -0.9041 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7261 -1.1298 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3193 -0.7775 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N
+ OpenBabel08191913453D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0054 -0.0682 -0.0729 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3754 -0.0682 -0.0729 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1104 -1.0400 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2557 -0.5805 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1379 -1.6091 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8000 -2.8795 1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6233 -3.2566 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7698 -2.3228 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6721 -3.8693 2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9957 -3.9404 2.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5453 -5.0200 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.0710 -2.5840 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3635 -4.2937 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8220 -2.6321 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7806 -3.5475 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2142 -4.8362 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8791 0.2528 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3250 -4.0805 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2Cc3c4c2c(c1)ccc4ccc3
+ OpenBabel08191913453D
+
+ 25 28 0 0 0 0 0 0 0 0999 V2000
+ 3.5010 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8300 -1.5270 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4650 -1.5720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7402 -2.9112 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4610 -1.5730 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7320 -0.3820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7340 -0.3820 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8150 0.8690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6740 2.0640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4110 0.8570 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8140 0.8700 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5050 -0.3070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8370 -1.5270 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5709 -0.2977 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1233 -2.9890 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4593 -3.7036 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3448 1.7986 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1981 2.9974 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1976 2.9972 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3413 1.8010 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5749 -0.2910 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3977 -2.4383 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccccc1c1ccccc1
+ OpenBabel08191913453D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 2.1370 -0.0110 -0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7800 -0.0010 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1520 1.1880 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2340 1.1920 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9460 0.0020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2590 -1.1770 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1270 -1.1860 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8958 -2.4972 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7383 -3.4000 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2732 -4.6821 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1496 -4.9432 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3095 -3.9822 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7056 2.1035 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7604 2.1235 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0160 0.0082 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7951 -2.1029 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2559 -3.1506 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9447 -5.4966 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7048 -5.8577 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9073 -4.1921 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9098 -1.9893 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl
+ OpenBabel08191913453D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.3590 1.5630 0.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1290 0.7110 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3600 1.3890 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5460 0.6790 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5200 -0.6980 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -1.3940 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1320 -0.6850 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3530 -1.5630 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8286 -1.4679 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0894 -2.2845 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2683 -2.9973 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2253 -2.8793 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9704 -2.0530 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7695 -1.3474 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4441 -0.4047 -2.3212 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1753 -1.9020 -2.0532 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7567 -3.7806 0.3519 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3793 2.4583 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4818 1.1969 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3074 -2.4636 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3780 -2.3631 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4499 -3.6519 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C
+ OpenBabel08191913453D
+
+ 47 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0219 -0.0619 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5152 0.8306 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2669 1.9060 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7736 2.7985 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2669 4.2158 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1620 5.2661 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6858 6.5590 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4786 5.7883 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5254 2.1235 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8436 2.7985 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1597 5.1034 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2453 10.8612 -3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0809 8.3039 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5197 -0.4509 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9464 0.5468 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4396 1.2515 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C
+ OpenBabel08191913453D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0579 0.0413 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5512 -1.0818 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2791 -4.3285 -4.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2244 -6.4574 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7115 -6.4806 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3773 -5.1557 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1462 -5.6519 -3.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4529 -6.7444 -3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9864 -6.7621 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C
+ OpenBabel08191913453D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 0.2458 -0.6383 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2742 -0.6383 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8775 -1.5600 0.3940 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2742 -3.2646 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3763 -5.7794 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7109 -5.4530 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2092 -4.2332 0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8675 -6.7500 0.4347 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6611 -3.6843 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5280 -2.6104 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8386 -1.8305 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9226 -2.8854 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0270 -3.0520 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9946 -0.8264 2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9558 -0.0741 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6309 0.3694 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6309 -1.1011 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0294 -6.7915 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2806 -5.8957 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6098 -4.4123 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1224 -2.4761 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3115 -0.9049 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6256 -3.1795 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4132 -2.1826 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4057 -3.9124 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9992 -0.8552 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7772 0.1548 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3179 -1.0686 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2
+ OpenBabel08191913453D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 3.4330 -0.6400 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1190 -0.2260 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8600 1.1710 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5930 1.6520 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5140 0.7680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2780 -0.6380 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0640 -1.1370 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4080 -1.5000 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6860 -0.9940 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.3970 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2616 -2.5595 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5210 -1.6631 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9056 0.7803 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0228 2.3094 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
+ OpenBabel08191913453D
+
+ 68 72 0 0 0 0 0 0 0 0999 V2000
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+ 0.4982 -1.0864 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0739 -1.1355 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4608 -0.4720 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5334 -2.6142 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2310 -3.2347 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0711 -2.1964 -0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4189 -2.5840 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+> <Mutagenicity>
+mutagenic
+
+$$$$
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+> <Mutagenicity>
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+
+$$$$
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+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(C(C)(C)C)C(=O)Nc1ccccc1
+ OpenBabel08191913453D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9005 0.0061 -0.0079 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8605 0.0061 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3672 1.3979 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8872 1.3979 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3672 -0.3940 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0978 -1.4253 1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0120 0.4119 2.5452 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1669 1.6048 2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5175 2.7755 3.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4928 3.7510 3.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4446 3.7506 2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1909 2.5850 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0812 1.5392 1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2172 -0.6920 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2172 2.1079 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2172 3.3693 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7905 2.3896 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2438 0.6998 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2438 2.3776 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2438 1.1162 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2172 1.0999 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7905 1.7980 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2172 2.7777 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3520 0.1434 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4764 2.9283 3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5726 4.5440 3.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1728 4.6160 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7140 2.4858 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8979 0.6641 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC
+ OpenBabel08191913453D
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ 1.0418 -0.0262 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5351 -1.4392 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0251 -1.9226 1.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5351 -3.2891 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0418 -4.2024 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5118 -4.2024 0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2467 -5.4577 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5266 -6.6875 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0864 -6.6875 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3264 -7.9855 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6255 -8.8879 2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6537 -8.8505 3.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8143 -9.8568 4.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9646 -10.9651 4.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1822 -11.9428 5.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4099 -13.0358 5.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6684 -14.0330 6.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6245 -13.1859 4.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8959 -12.2149 3.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1098 -11.0674 3.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2930 -9.9787 2.2648 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1342 -9.6299 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7098 -8.3974 0.7096 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3079 -10.4472 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4951 -1.9226 1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0018 -2.8358 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6851 0.6167 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6851 0.3256 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1118 -0.0262 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5349 -1.4392 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8918 -2.0821 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8918 -3.6409 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5349 -3.2891 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6851 -5.1971 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6851 -3.8506 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0218 -3.3314 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0616 -7.6012 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5514 -5.7738 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9898 -11.8319 5.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0906 -14.8478 6.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2390 -14.0600 4.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7126 -12.3541 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9588 -11.4025 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0208 -10.5820 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7703 -9.9326 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8518 -0.9279 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8518 -2.2744 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6451 -2.4840 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0718 -2.8358 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6451 -3.8305 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 26 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cnc(s1)NC(=O)NCC
+ OpenBabel08191913453D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9228 -0.0631 0.0082 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2928 -0.0631 0.0082 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0278 1.0695 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6666 1.6082 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4926 2.8326 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4708 1.8404 -0.0154 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5199 3.8572 1.6379 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5856 4.0714 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4737 4.9572 0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5967 2.2365 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8474 2.5568 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8027 1.2932 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4932 4.4194 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3635 3.4097 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0632 1.2777 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9100 2.2241 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5341 2.5692 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0996 1.8111 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3810 3.5157 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 22 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O
+ OpenBabel08191913453D
+
+ 40 44 0 0 1 0 0 0 0 0999 V2000
+ 0.9361 -0.0672 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4628 0.5376 -1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1864 2.7385 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7203 5.8827 -3.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9693 7.1987 -3.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6332 7.9426 -4.6752 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.8336 7.8626 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0206 5.5451 -2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6924 4.1036 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6298 3.2680 -1.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3704 7.1985 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5794 -1.0745 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5794 0.4843 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0061 -0.0672 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0716 2.3686 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7662 4.7978 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8613 9.2092 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9403 8.0460 -5.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9025 6.3854 -5.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5443 8.1318 -6.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4851 8.6243 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2048 7.7512 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7165 7.8587 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8406 6.7500 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6012 6.2050 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 25 39 1 0 0 0 0
+ 26 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl
+ OpenBabel08191913453D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0929 -0.0162 -0.0332 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8729 -0.0162 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5544 -1.2133 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9460 -1.2266 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6070 -2.4035 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9513 -2.5029 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5531 -3.7548 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9402 -3.8575 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5741 -5.1838 -0.0429 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.8805 -6.1949 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9400 -5.2901 -0.0449 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 9.7360 -2.7067 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1546 -1.4712 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7633 -1.3564 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1170 -0.0290 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6403 -0.0080 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9439 1.2009 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5614 1.1930 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6624 2.7293 -0.0219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5099 -2.8535 -0.0457 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0122 -2.1357 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9504 -4.6389 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7646 -0.5922 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4767 2.1288 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C(=C)C
+ OpenBabel08191913453D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9811 0.0005 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5078 -0.9530 -1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8508 -0.8280 -2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5815 0.1371 -2.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3442 -1.8486 -3.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4379 -2.8818 -3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7114 -1.7149 -4.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6245 -0.2536 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6245 0.9730 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0511 0.0005 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7946 -3.6002 -3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6964 -2.9759 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3487 -0.7806 -5.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7754 -1.7531 -4.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2685 -2.5169 -5.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O
+ OpenBabel08191913453D
+
+ 38 43 0 0 1 0 0 0 0 0999 V2000
+ 0.9301 -0.0693 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4568 -1.3673 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2411 -2.0151 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9305 -3.1823 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9073 -3.6934 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)N
+ OpenBabel08191913453D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9116 -0.0392 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C
+ OpenBabel08191913453D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cnc2c(c1)c1ncccc1cc2
+ OpenBabel08191913453D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S
+ OpenBabel08191913453D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
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+ 26 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1c2ccccc2c(c2c1cccc2)C
+ OpenBabel08191913453D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1nc1CCCCc1c2
+ OpenBabel08191913453D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -4.0495 4.6761 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2748 3.0448 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5762 4.7192 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0477 3.3074 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9985 4.7001 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2403 2.4603 -3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C=C
+ OpenBabel08191913453D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0128 0.0019 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5395 -1.3306 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8825 -2.0972 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6132 -1.5908 -2.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3759 -3.5235 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4063 -4.0655 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6562 0.4189 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6562 0.5888 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0828 0.0019 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6343 -4.1012 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7629 -5.0696 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6647 -3.4879 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3
+ OpenBabel08191913453D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9323 -0.0091 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4257 1.4177 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3050 1.7420 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7808 2.4224 0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6259 2.0472 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3038 2.3847 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1340 3.1663 3.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0804 2.0022 4.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1704 1.2838 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1993 0.7059 5.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0711 0.0597 4.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6707 0.1737 3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5851 0.8751 3.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8341 1.2318 1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3005 0.8186 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5401 0.0105 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4170 3.4437 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913453D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ -4.0419 4.6265 -2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9863 9.3226 -2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7917 9.1097 -2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4091 0.7448 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2507 10.3167 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ -5.4433 -1.1323 6.5435 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1
+ OpenBabel08191913453D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O
+ OpenBabel08191913453D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+ 19 20 1 0 0 0 0
+ 19 24 1 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 37 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 27 1 0 0 0 0
+ 27 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1
+ OpenBabel08191913453D
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 1.0669 0.0565 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5769 -0.7924 1.0473 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8948 -2.0686 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5845 -2.5545 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1531 -3.7391 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0873 -4.6220 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8878 -5.7014 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9376 -6.0830 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8485 -7.3207 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0008 -7.6773 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9290 -6.8260 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9217 -5.5961 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8982 -5.2231 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9168 -7.1816 -2.3805 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8882 -8.5159 -2.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9331 -6.2030 -2.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7323 -6.5257 2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8536 -6.7038 3.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7424 -7.7752 4.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6032 -8.3379 4.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5170 -8.0684 3.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5843 -7.1293 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5079 -9.2074 5.9516 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7013 -9.4706 6.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2193 -9.8135 6.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0207 -4.1553 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4817 -2.9251 2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7103 1.0561 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7103 -0.3250 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1369 0.0565 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6542 -1.9560 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6776 -4.0839 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9865 -7.9499 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1291 -8.7085 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7248 -4.9142 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8749 -4.2308 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7397 -8.4183 -4.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8169 -9.0141 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0873 -9.0865 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4510 -5.3328 -3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5282 -5.9286 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5597 -6.6350 -3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7249 -6.0871 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6441 -8.1560 4.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6014 -8.5963 4.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7035 -6.8820 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5304 -9.1323 7.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9031 -10.5214 6.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5392 -8.9498 6.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5027 -9.0417 6.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8755 -10.4308 5.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3418 -10.4094 7.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6816 -4.8130 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2748 -2.6167 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 16 41 1 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 20 21 2 0 0 0 0
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+ 24 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 53 1 0 0 0 0
+ 27 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(COC(=O)C)N=O
+ OpenBabel08191913453D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9732 0.0297 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4665 0.4968 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9732 -0.4431 -2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4665 -1.8499 -2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0035 -1.8499 -2.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7385 -2.6848 -3.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5549 -3.6094 -2.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9632 -4.5473 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7030 -4.5592 -1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8371 -5.5370 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7135 -1.0434 -1.1437 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9396 -1.0434 -1.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6165 -0.9606 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6165 0.6913 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0432 0.0297 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6035 0.4968 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8232 1.4871 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6165 -0.1143 -3.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0432 -0.4431 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8232 -2.5115 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8232 -2.1786 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3537 -2.0624 -3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0432 -3.2181 -3.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5324 -5.0037 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3721 -6.1447 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2219 -6.1594 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 20 1 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1
+ OpenBabel08191913453D
+
+ 42 47 0 0 0 0 0 0 0 0999 V2000
+ 0.3680 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.3530 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0040 -0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4180 -1.3290 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3490 -0.3300 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9360 0.9720 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8318 -0.6639 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3519 -1.3720 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5454 -1.8269 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1173 -2.5550 3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4946 -2.8581 3.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3110 -2.4415 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7816 -1.6927 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5637 -1.2755 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0426 -0.5737 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6141 -0.2529 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0600 0.5284 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8822 0.9541 -3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3119 0.6423 -3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8873 -0.1046 -2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2525 -0.3914 -2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0305 0.0533 -3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4671 0.7883 -4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1238 1.0842 -4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4889 1.7400 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5318 1.8883 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8001 0.4865 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9230 0.5215 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3683 -1.3154 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4423 -1.3916 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2612 1.3214 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3557 1.4190 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4974 -1.6115 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5047 -2.8937 3.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9072 -3.4264 3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3530 -2.6837 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6082 -1.5079 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4648 1.5215 -3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6946 -0.9559 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0768 -0.1699 -3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0837 1.1285 -4.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6996 1.6512 -4.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 25 1 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(P(=O)(OCCC(=O)O)N)CCCl
+ OpenBabel08191913453D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9712 0.0189 0.0939 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7512 0.0189 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2579 0.3888 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7679 -0.5920 2.4576 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3612 -0.1589 4.0790 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4536 1.3256 3.6486 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0538 -1.2603 3.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7232 -0.1346 2.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0072 0.4005 2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1771 0.3564 0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0168 0.9497 3.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9545 0.2742 5.7003 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2979 -0.5920 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7912 0.7920 2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1079 -0.9553 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2242 0.6522 3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8615 1.3017 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0420 1.2880 5.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2959 -0.0599 6.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9412 -0.8523 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9412 -1.3059 3.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2788 0.7920 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1479 1.0523 3.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O
+ OpenBabel08191913453D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ -2.0200 0.4300 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2860 0.2980 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4740 1.4340 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8830 1.3770 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7339 2.6365 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4328 3.4420 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1576 3.9388 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8682 4.5074 -2.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4472 4.9741 -3.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4122 3.5750 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3807 4.3199 -4.6685 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5454 5.2187 -4.9902 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4580 0.1000 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6930 -1.0380 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2850 -0.9590 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4670 -2.1270 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3253 -2.3095 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3800 -3.7344 -0.0131 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4893 -3.7677 1.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5043 -3.7536 -1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4083 -5.1006 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0109 2.3876 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5092 3.2252 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7694 2.3674 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3878 3.8729 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6640 5.3896 -3.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3998 3.2041 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2612 5.3184 -5.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5964 5.5487 -5.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5239 0.0099 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4858 -2.0776 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0004 -3.0340 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8556 -5.9339 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 22 2 0 0 0 0
+ 20 23 1 0 0 0 0
+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1COCCS1
+ OpenBabel08191913453D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.7030 1.2470 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7420 1.1990 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7430 -1.1990 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7489 1.2149 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2774 2.0472 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2791 -2.0470 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7497 -1.2145 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7107 -1.2769 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1N
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.8640 1.4950 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 0.6740 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -1.3590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5560 -0.6570 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7102 2.4353 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8163 1.1966 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7584 -1.2450 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c1cccc2
+ OpenBabel08191913453D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+ -0.0190 -1.4840 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCCC2C(CC1)O2
+ OpenBabel08191913453D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1
+ OpenBabel08191913453D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N
+ OpenBabel08191913453D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCN(c1ccccn1)Cc1ccccc1)C
+ OpenBabel08191913453D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl
+ OpenBabel08191913453D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9863 0.0330 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4796 0.9327 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3025 2.0062 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8092 2.9059 1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0553 3.3318 2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5743 4.2598 3.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0912 5.1615 4.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9838 3.9305 4.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8009 3.4667 3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2600 3.3056 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8954 3.4718 0.6198 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0279 3.0864 1.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0157 3.2532 3.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9865 3.5618 4.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7439 3.9745 5.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6668 4.4258 4.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3535 2.3354 5.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9840 4.6733 5.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7325 2.3572 -0.9634 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6296 0.3964 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6296 -0.9637 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0563 0.0330 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7381 0.7217 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9652 3.0129 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9767 2.7893 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7829 4.9762 5.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3732 5.3234 4.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7861 4.6251 5.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3290 2.5815 6.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3373 2.0097 5.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6525 1.5515 5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7266 5.5384 4.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9672 4.3469 4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9602 4.9171 6.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
+ OpenBabel08191913453D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 1.0544 0.0369 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3444 -0.4377 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9799 -0.8625 2.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1756 -0.4377 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6822 0.9837 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1756 1.5369 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6822 0.6685 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4129 1.1749 -2.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3392 -0.7085 -1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6656 2.9116 -0.4702 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7103 4.0198 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1340 5.2084 -0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6092 4.5610 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5069 3.3486 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6309 2.5420 -1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2737 2.7241 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9494 3.0675 -0.6796 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8558 3.9615 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8088 3.0059 3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2997 3.7502 2.1314 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5510 3.6196 4.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7574 4.9495 4.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0452 2.8815 5.1726 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8292 1.5346 5.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0996 0.9116 4.2511 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3445 0.8294 6.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4855 1.8925 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0544 0.0369 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5322 -1.0490 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5322 -0.8271 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7522 0.9837 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3256 1.5950 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1056 1.5369 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6725 -1.2798 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6684 3.0965 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6551 5.1678 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0077 1.7577 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6053 2.0377 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5779 4.3709 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2918 4.7553 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7703 1.3145 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2972 5.4256 4.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.8824 1.3076 6.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1931 -0.1775 6.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0400 1.0050 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2604 1.9671 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5462 1.8503 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 33 54 1 0 0 0 0
+ 33 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNc1ccccc1
+ OpenBabel08191913453D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9969 -0.0685 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4902 -0.7572 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9802 -2.1428 -1.3604 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0249 -3.2598 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2396 -4.3454 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5582 -5.4722 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6505 -5.4356 -1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8402 -4.3070 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0229 -3.2130 -2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6402 -0.5922 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6402 0.9401 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0669 -0.0685 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5798 -0.7572 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8469 -0.2335 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9830 -2.3291 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9448 -4.3330 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2554 -6.4199 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3496 -6.2455 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6365 -4.2754 -3.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2328 -2.3151 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccccc1SCCSc1ccccc1N
+ OpenBabel08191913453D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1359 2.7750 -0.0557 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9167 2.4518 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3047 1.6812 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4068 0.1102 1.2211 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6260 0.4333 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2614 -0.6274 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6329 -0.3836 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1134 0.9284 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2234 1.9802 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1614 1.7567 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0256 2.7912 1.2394 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.0004 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1655 1.8746 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4475 3.3805 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3574 1.4901 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0558 2.2584 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1044 -1.6328 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3202 -1.2035 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1665 1.1154 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5947 2.9835 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0304 2.6164 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6746 3.7489 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONC(=O)c1ccccc1O
+ OpenBabel08191913453D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9272 -0.0395 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4705 0.9612 0.7606 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4258 1.8269 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0021 2.7553 2.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9202 1.6117 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7881 1.6192 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1396 1.4073 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6566 1.1725 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8276 1.1582 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4821 1.3979 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7234 1.3976 -1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9272 -0.0395 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5323 1.1056 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3961 1.7921 3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7884 1.4255 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7059 1.0000 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2334 0.9604 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1485 1.2433 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1N)O
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9595 -0.0867 0.0291 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3295 -0.0867 0.0291 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9426 0.9286 0.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0645 -1.3039 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1600 -1.7449 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8595 -2.8757 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4377 -3.5769 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3599 -3.1390 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6430 -2.0010 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5814 -1.5587 -2.2675 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9036 -3.7627 -2.9615 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4835 -1.1860 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7036 -3.2022 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9539 -4.4664 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3439 -2.0664 -3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0489 -0.7302 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1128 -3.3955 -3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 11 17 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C
+ OpenBabel08191913453D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0377 -1.1773 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5576 -1.1767 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2337 -2.0342 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8916 0.9274 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5030 -2.1041 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7556 -2.5570 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.9935 -3.4050 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.4148 -2.6330 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9929 -2.8432 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9572 -0.0550 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.3938 -0.9967 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9725 -1.7687 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9564 0.7431 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9712 -0.4088 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.3930 -0.1986 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O
+ OpenBabel08191913453D
+
+ 26 25 0 0 1 0 0 0 0 0999 V2000
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+ -0.0878 -0.1569 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3114 0.7304 1.4266 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.8180 -0.6841 1.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.3113 -1.1924 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9787 -0.3790 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3244 -2.5886 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3380 -0.6842 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8447 -2.0987 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5753 -2.6618 1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5016 -2.7910 -0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1520 1.5920 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5051 2.9272 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5528 3.2878 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0828 3.7717 1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4119 1.3593 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4613 -1.3221 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0718 -2.9317 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6947 -0.3264 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6947 -0.0462 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8350 -3.7216 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5820 1.0975 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1487 1.7561 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6572 4.6501 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2cccc3c2c(c1)CC3
+ OpenBabel08191913453D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ -2.4150 -1.1440 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2690 -1.8960 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0000 0.1420 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1750 0.9110 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3850 0.2710 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8510 2.4180 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3617 -1.6422 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3336 -2.9640 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2956 0.8329 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2154 2.8940 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO
+ OpenBabel08191913453D
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
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+ -0.4865 0.5579 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOc1ccc(cc1)N=O
+ OpenBabel08191913453D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9428 0.0820 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4362 -1.3084 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9838 -1.9097 2.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6938 -1.0551 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6819 -0.2841 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4868 0.4219 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1570 0.6504 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1279 -0.0956 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3785 -0.9083 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8585 1.6529 -1.2353 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5249 1.8382 -2.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6338 -1.3084 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7928 -2.6107 2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7928 -0.9309 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8235 -0.2274 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4282 0.7967 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9030 -0.0458 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5332 -1.4275 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(Cl)c(cc1S(=O)(=O)O)C
+ OpenBabel08191913453D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9459 -0.0591 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2109 1.0254 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0998 3.3387 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1483 2.9918 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6580 1.6908 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8689 0.6760 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3179 -1.0672 1.4975 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3220 -1.4344 2.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7116 -1.3016 0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1804 -2.0416 0.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8217 3.9989 2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6378 1.4655 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4284 -3.0047 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1239 4.3281 3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1545 4.8382 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6609 3.5394 3.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1=CCCN(C1)C
+ OpenBabel08191913453D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9125 0.0154 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8995 5.5250 -2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6626 4.4625 -2.6801 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1390 3.4233 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1671 3.9204 -3.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5559 -0.9351 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5559 0.1983 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8395 5.4566 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3773 6.3757 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6695 3.4296 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2608 2.5517 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3602 3.4747 -4.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9142 3.1809 -3.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5942 4.7112 -4.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)ON
+ OpenBabel08191913453D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9854 -0.0626 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4954 1.3126 -0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3497 1.6531 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7733 2.8421 -1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6927 0.6535 -2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4804 0.9709 -3.2723 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6288 -0.6714 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6288 -0.4549 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0554 -0.0626 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7418 2.0306 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0213 1.6917 -3.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6249 0.1394 -3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C=C
+ OpenBabel08191913453D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9286 0.0480 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2186 -0.1589 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8541 -0.3441 -2.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3014 -0.1589 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9816 0.0393 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9286 0.0480 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8364 -0.3149 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0516 0.0393 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4466 0.1952 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC(=O)O
+ OpenBabel08191913453D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+ 0.3474 1.2613 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9828 2.3193 0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1726 1.2613 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6793 0.9147 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4100 -0.1107 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3363 1.7366 -2.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0574 0.0792 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5293 0.5356 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5293 2.2311 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6696 1.5086 -3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC=O
+ OpenBabel08191913453D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9329 -0.0354 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4262 -1.3943 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9329 -2.4679 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4262 -2.1827 1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0938 -2.1827 1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7293 -3.0072 2.6926 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6438 -1.3943 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7829 -1.5951 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5762 -3.4245 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0029 -2.4679 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7828 -2.9384 2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7829 -1.2261 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6288 -1.4884 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccccc1c1ccccc1
+ OpenBabel08191913453D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ -0.9351 1.3023 3.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1992 0.0088 3.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2040 -0.8273 3.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3245 1.6281 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8613 2.6318 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5795 1.9576 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1413 -0.3647 3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3128 -1.8840 3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6674 -1.0046 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C
+ OpenBabel08191913453D
+
+ 57 61 0 0 0 0 0 0 0 0999 V2000
+ 2.1370 -0.0110 -0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7800 -0.0010 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2340 1.1920 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9460 0.0020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4660 0.0108 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9528 0.7010 1.2011 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6655 1.9639 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+SCC(C(=O)O)NC(=O)C(SC)(C)C
+ OpenBabel08191913453D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+ 0.4560 -0.5840 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0786 2.8677 -6.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[n+]1ccc(cc1)c1cc[n+](cc1)C
+ OpenBabel08191913453D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ -2.4270 0.0060 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9520 -0.0090 -0.0570 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 2 1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=NCC(C(C(C(C=O)O)O)O)O
+ OpenBabel08191913453D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCNc1snc2c1cccc2
+ OpenBabel08191913453D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
+ OpenBabel08191913453D
+
+ 74 73 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C
+ OpenBabel08191913453D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1)S(=O)(=O)O
+ OpenBabel08191913453D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(c(c1)C(C)(C)C)O
+ OpenBabel08191913453D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ -0.2122 -1.9688 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0937 -0.7350 -5.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0801 1.7225 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4505 3.6704 -5.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3445 5.0916 -4.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8579 3.8310 -4.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0847 3.1497 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6583 4.6917 -3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7643 3.2706 -4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2261 3.3779 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4027 3.6594 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7997 4.9199 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7139 2.8339 -5.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0762 -0.0184 0.0621 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8562 -0.0184 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3462 -1.2802 -0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9911 -2.5478 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4419 -2.6862 1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4552 -3.5555 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1245 -2.8987 -1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0825 -1.4496 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5677 -0.5482 -2.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7208 -3.5940 -2.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5961 -4.9728 -2.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9064 -5.6305 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3267 -4.9298 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2024 -5.7573 -4.0701 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 5.8117 -5.1900 -4.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0866 -7.1224 -4.0757 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.2129 0.8022 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2129 0.0796 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2572 -3.0873 -3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8232 -6.6969 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8002 -5.4337 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 16 1 0 0 0 0
+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C
+ OpenBabel08191913453D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0171 0.0785 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5105 0.8744 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5711 3.5723 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1237 -1.0763 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5568 1.0714 6.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4376 4.8173 7.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6605 0.5250 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2338 2.7388 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9371 4.2258 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5173 4.1031 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0501 -1.7054 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6260 4.1485 4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3979 5.1359 6.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4175 -0.2439 7.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cc2ccc3c4c2c(c1)ccc4ccc3
+ OpenBabel08191913453D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.9353 2.9757 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2533 5.5355 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C
+ OpenBabel08191913453D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9048 0.0206 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3982 1.3141 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0218 0.2455 -2.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4785 0.1441 -1.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5233 0.0565 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2988 0.0194 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7932 -0.0024 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2360 -0.8395 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9595 -0.0853 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2
+ OpenBabel08191913453D
+
+ 48 51 0 0 1 0 0 0 0 0999 V2000
+ 0.9438 0.0699 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3600 0.0699 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8875 -4.6317 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 22 1 0 0 0 0
+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccccc1C#N
+ OpenBabel08191913453D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.1270 2.0450 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1470 1.4520 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0730 0.6900 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2830 1.3590 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4200 -0.7550 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2120 -1.4080 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0120 -0.7130 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2470 -1.3970 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2560 -1.9430 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2935 2.4287 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4465 1.1582 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3224 -1.3299 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1963 -2.4775 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-]
+ OpenBabel08191913453D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 13 1 25 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C
+ OpenBabel08191913453D
+
+ 77 81 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 39 1 41 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1
+ OpenBabel08191913453D
+
+ 44 48 0 0 0 0 0 0 0 0999 V2000
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+ 25 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3
+ OpenBabel08191913453D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCOC(=O)C=C
+ OpenBabel08191913453D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(N=Nc1ccc(cc1)C(=O)O)C
+ OpenBabel08191913453D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(c1ccccc1)(Cl)Cl
+ OpenBabel08191913453D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
+ OpenBabel08191913453D
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+121120 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1
+ OpenBabel08191913453D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
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+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC([N+](=O)[O-])CC
+ OpenBabel08191913453D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9245 -0.0555 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6522 -1.4333 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6522 -3.1585 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9945 -4.1888 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5678 -5.1587 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5678 -3.9442 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 4 1 6 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC
+ OpenBabel08191913453D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0672 -0.0733 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1ccc(cc1)C
+ OpenBabel08191913453D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9265 0.0677 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1874 0.0677 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9346 2.1952 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8691 -2.0138 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0883 0.6374 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4718 0.7486 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3105 -0.8171 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0859 0.0033 0.0511 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4559 0.0033 0.0511 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 24 1 26 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nsc2c1ccc(c2)OCC1CO1
+ OpenBabel08191913453D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9638 0.0786 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4905 0.5900 -1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8335 1.9082 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0740 2.6506 -2.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1733 3.7511 -2.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6071 -0.9215 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6071 0.6933 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0338 0.0786 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3377 1.0434 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3442 2.4217 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3139 5.5205 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0991 3.3619 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6237 4.9864 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3312 4.7430 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5357 4.1284 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3500 3.6808 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl
+ OpenBabel08191913453D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0659 0.0609 -0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3559 1.0451 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6966 2.3977 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3052 2.9603 -0.2979 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0571 3.3346 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2239 2.9420 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5845 1.5191 2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7533 0.5991 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1948 -1.3106 1.3375 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6783 1.1155 2.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4366 2.0070 3.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0787 3.4296 3.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9865 3.8336 2.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6735 5.0653 2.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9125 4.3493 3.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5614 5.8282 3.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3082 6.6606 4.5245 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3989 6.2797 3.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0251 3.9238 4.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4020 2.5859 4.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6511 1.6063 3.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1492 -0.1014 4.0516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8781 2.1227 5.4991 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0414 5.1254 5.4083 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0659 0.0609 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2321 4.3644 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1678 7.2527 3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)NC(=N)N(N=O)CCCC
+ OpenBabel08191913453D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9588 -0.0300 0.0860 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 2.3038 1.6945 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8338 1.6945 1.8999 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1238 0.8471 1.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0588 0.8173 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3573 3.5914 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9532 2.4369 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0690 2.8599 4.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2189 2.1663 5.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7926 4.4999 4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3796 3.9962 4.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0691 4.1080 3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCON=O
+ OpenBabel08191913453D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9538 0.0402 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6229 0.8295 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5971 2.8156 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C
+ OpenBabel08191913453D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9853 0.0643 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2647 1.0015 1.0962 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7749 -0.4070 1.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7749 1.9772 2.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8961 1.8342 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0769 2.9849 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2503 3.0584 -3.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5817 1.5956 -0.7936 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1707 2.2047 -2.7311 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3
+ OpenBabel08191913453D
+
+ 39 44 0 0 0 0 0 0 0 0999 V2000
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+ -1.1693 -6.5354 -8.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9569 -0.6423 -8.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0846 -2.0297 -10.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl
+ OpenBabel08191913453D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
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+ 12 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2c2CCCc2cc1
+ OpenBabel08191913453D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCC#N
+ OpenBabel08191913453D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+ 4 5 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc2c1c1ccccc1o2
+ OpenBabel08191913453D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
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+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2
+ OpenBabel08191913453D
+
+ 32 35 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC
+ OpenBabel08191913453D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc(c1)O
+ OpenBabel08191913453D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(=O)OCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1ccccc1
+ OpenBabel08191913453D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=NCCC(C(=O)O)N
+ OpenBabel08191913453D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl
+ OpenBabel08191913453D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCOC(=O)/C=C\c1ccccc1)C
+ OpenBabel08191913453D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9532 -0.0025 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4465 0.2747 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9532 -0.8044 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4465 -2.1606 -1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9735 -2.1606 -1.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6835 -1.2346 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0480 -0.4059 -0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2035 -1.2346 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8837 -2.1218 -1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1237 -3.1130 -2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5231 -3.3157 -3.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9408 -4.4534 -4.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8641 -5.0730 -4.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4811 -4.7786 -2.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0894 -3.7681 -2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0735 0.2747 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5965 -0.9572 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5966 0.7572 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8032 1.2294 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8032 -2.9202 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8032 -2.3557 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7385 -0.5369 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9537 -2.1218 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2097 -2.6706 -4.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4052 -4.8385 -5.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3207 -5.7681 -4.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6965 -5.3432 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7263 -3.5067 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4301 1.0343 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4301 0.4698 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4301 -0.6800 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccccc1C(F)(F)F
+ OpenBabel08191913453D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4546 2.5138 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1511 3.2353 1.0300 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1322 3.1946 -1.1414 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7592 2.2551 -0.0517 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4767 0.0099 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNS(=O)(=O)c1ccc(cc1)C
+ OpenBabel08191913453D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0420 -0.0880 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5687 -0.0835 1.3609 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1913 -0.0835 1.3609 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7015 -1.3355 0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7015 -0.0786 2.8038 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7946 1.3915 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5312 1.3368 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8019 2.5115 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3715 3.7462 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6350 3.7635 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3531 2.6180 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6554 4.9995 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7020 0.7432 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0620 -0.0880 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9087 -0.9147 1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8878 0.3994 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3595 2.4665 -2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2830 4.6995 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7979 2.6611 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2067 5.6815 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7324 5.4524 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2296 4.7579 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(C(F)(F)F)F
+ OpenBabel08191913453D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9735 -0.0077 -0.0961 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3035 -0.0077 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8102 -0.9636 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3668 -0.5728 -2.3552 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1402 -0.9636 -1.1638 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3668 -2.1909 -0.9065 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7468 1.2196 -0.3534 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6602 -0.3221 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1S(=O)(=O)N
+ OpenBabel08191913453D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1780 2.7526 -0.0017 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8099 3.5478 -1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8047 3.5615 1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1576 1.8941 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4177 3.3172 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Sc1ncc(c(n1)O)C
+ OpenBabel08191913453D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9076 0.0346 -0.0166 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3043 -1.0586 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6020 -2.4020 -1.2152 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3375 -3.2383 -2.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2228 -2.8251 -3.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5475 -1.4945 -3.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2786 -0.5893 -2.4953 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1487 -1.0589 -4.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5131 -3.8259 -4.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2676 0.0346 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5830 -4.2738 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3811 -0.0942 -4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4011 -4.2840 -4.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1812 -4.5777 -4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9633 -3.3207 -5.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 13 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl
+ OpenBabel08191913453D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9174 0.0497 0.0265 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2874 0.0497 0.0265 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9004 0.1735 1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0224 -0.0988 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6279 0.6296 -2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3148 0.4835 -3.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3798 -0.3997 -3.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8147 -1.1051 -2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1103 -0.9542 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9872 -1.9883 -2.5784 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.3577 -2.6043 -1.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6661 -2.1231 -3.7608 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.2199 -0.5871 -5.1217 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7974 1.3013 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0253 1.0440 -4.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4116 -1.5024 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4cnc3
+ OpenBabel08191913453D
+
+ 25 28 0 0 0 0 0 0 0 0999 V2000
+ 3.4590 -0.0470 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7140 1.2190 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4020 1.2540 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6600 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6600 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4020 1.2540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6530 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6520 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3950 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8670 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7390 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7390 -2.4250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8670 -1.2220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4590 -0.0460 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7140 1.2190 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5284 -0.0121 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2575 2.1407 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1929 3.4538 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1929 3.4538 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4490 -2.1199 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2738 -3.3518 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2740 -3.3517 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4489 -2.1200 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2573 2.1408 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl
+ OpenBabel08191913453D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9999 -0.0914 -0.0407 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7799 -0.0914 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4601 -0.9182 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8954 -2.0146 -1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8708 -1.9678 -2.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8933 -3.1850 -1.6091 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2667 -2.4936 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4035 -3.0129 -1.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9909 -1.0524 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6378 0.1304 -2.1783 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7757 -0.7511 0.5529 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6699 0.9905 1.0574 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6881 -4.1833 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2)c2ncccc2cc1
+ OpenBabel08191913453D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ -3.5410 0.6920 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5420 -0.6900 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3730 -1.3890 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2040 -0.6990 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2030 0.6980 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3720 1.3900 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 1.3750 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2030 0.6980 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0000 -1.3790 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3740 -1.3890 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3782 -2.7818 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2018 -3.4821 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0191 -2.7660 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7628 -1.4061 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5420 -0.6900 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5410 0.6930 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3720 1.3900 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4477 1.2252 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4500 -1.2221 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3746 -2.4590 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3736 2.4600 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 2.3724 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0001 -2.3762 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2050 -4.5521 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0224 -1.6960 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7661 -2.4761 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4476 1.2265 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3733 2.4600 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 28 1 0 0 0 0
+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C
+ OpenBabel08191913453D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0030 0.0987 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4963 -0.4737 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9863 -1.8508 -1.4857 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0311 -2.9611 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4547 -4.1517 -1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7485 -2.6324 -1.5742 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6535 -4.1900 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2863 -4.8424 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9445 -4.1328 -4.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7196 -4.7852 -5.6685 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7398 -2.4480 -3.9366 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5247 -6.5742 -3.2329 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4316 -2.1178 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0606 -1.3701 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0606 -1.6494 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0237 -0.4737 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6463 -0.5008 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6463 1.1011 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0730 0.0987 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8530 0.1258 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3950 -4.8458 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7055 -3.9957 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5979 -3.1680 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8943 -0.3199 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1126 -1.5644 -2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6178 -1.6999 -3.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6178 -2.1756 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1126 -1.8437 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8943 -0.5991 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3804 0.5287 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3804 -0.8766 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3804 -1.0732 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 18 1 0 0 0 0
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+ 14 26 1 0 0 0 0
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+ 15 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)N
+ OpenBabel08191913453D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ -3.0980 0.4410 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6370 0.0710 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2250 -1.2280 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1380 -1.5520 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1480 -0.5570 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7020 0.7970 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6400 1.0680 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7270 1.9010 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4730 -0.8070 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3293 1.0252 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3104 1.0098 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6915 -0.4493 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9532 -2.0118 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4259 -2.5824 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9491 2.0924 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6002 2.5258 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5997 2.4850 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7090 1.4762 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1379 -0.0335 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8104 -1.7696 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(N=O)C[C@@H](CO)O
+ OpenBabel08191913453D
+
+ 19 18 0 0 1 0 0 0 0 0999 V2000
+ 0.9741 0.0639 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4841 1.3618 -0.4135 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3323 1.4234 -1.5737 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6285 0.3939 -2.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8392 2.5961 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3240 2.5203 1.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9531 1.3285 2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3651 1.4782 2.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6670 3.7126 2.4205 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6174 -0.7148 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6174 -0.1022 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0441 0.0639 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9032 2.7088 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3964 3.4351 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7400 2.4076 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5904 1.2752 3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6946 0.4301 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7040 1.5280 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6614 3.8180 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 5 1 0 0 0 0
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+ 6 15 1 6 0 0 0
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+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C
+ OpenBabel08191913453D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0609 -0.0760 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5876 0.0108 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0943 -1.1812 2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6555 -2.4644 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9387 -3.5712 2.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3556 -5.1259 1.9560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6945 -3.4942 3.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1456 -2.2202 4.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8396 -1.1043 3.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9799 -2.0825 5.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1638 -1.5593 4.9858 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3523 -1.2866 6.1526 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1534 -3.2812 5.8409 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0132 -4.6081 4.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0943 1.2958 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6043 2.4485 1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0943 3.6912 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6143 3.6912 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5876 4.8832 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5876 3.7842 3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0609 -0.0760 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4824 0.0108 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0884 -2.5740 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1796 -0.1482 3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6857 -5.5319 4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5749 -4.5020 5.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7376 1.3612 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1643 1.2958 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9443 2.3861 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9709 3.6258 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9709 4.5957 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9709 2.8521 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4824 4.8832 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9443 5.7877 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9443 4.8177 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4824 3.7842 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9443 2.9451 3.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9443 4.6887 3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
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+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl
+ OpenBabel08191913453D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0610 0.0086 0.0788 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8410 0.0086 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5009 1.1798 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5872 2.7038 -0.1116 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8668 1.2056 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4824 2.2880 0.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5830 0.0506 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0156 -1.1324 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5763 -1.2965 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0504 -2.3943 0.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9807 -2.5805 -0.5944 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2942 0.1738 -0.7713 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 9 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC
+ OpenBabel08191913453D
+
+ 41 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0698 0.0565 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3896 -0.3935 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1304 -0.3935 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7658 -0.8139 2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8404 0.0762 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2604 0.0762 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7671 -1.3444 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2604 -1.8918 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7337 -1.0759 2.5703 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3907 0.3013 2.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6600 0.8037 1.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8974 1.1746 3.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6795 0.6368 4.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2871 -1.3444 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7604 -0.8331 -1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4173 0.4851 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6867 1.2073 -0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9240 1.0325 -2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7061 0.2595 -3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2604 -2.2177 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7670 -1.6704 -2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5348 0.4105 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1398 0.0565 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9246 -0.7474 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6171 0.6910 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6170 0.4616 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6171 -2.8919 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1904 -1.8918 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6389 2.2124 3.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0361 1.2515 5.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9380 -0.4010 4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6437 -2.3445 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6437 -0.7297 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6655 2.0258 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0628 0.6448 -4.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9646 -0.7338 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1904 -2.2177 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6171 -3.2178 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4104 -0.6703 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4104 -2.2851 -3.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8370 -1.6704 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C
+ OpenBabel08191913453D
+
+ 54 58 0 0 0 0 0 0 0 0999 V2000
+ 1.0191 -0.0802 0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3091 0.4543 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9445 0.9327 -2.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2109 0.4543 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7178 1.8862 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7209 -0.3148 -2.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5455 -0.6482 -3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0708 -0.9779 -4.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0201 -2.4903 -4.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7208 -0.2178 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6914 -1.1639 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0917 -2.4598 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0965 -3.4817 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1971 -3.6425 3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5140 -4.3546 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5138 -3.0930 -6.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9138 -2.9393 -6.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3036 -4.3108 -5.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3
+ OpenBabel08191913453D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
+ -0.9083 -0.9863 0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5117 -0.9863 0.8082 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.2423 -0.1933 4.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2164 -0.3558 4.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4790 0.8585 3.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5117 0.6953 2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0183 -0.6725 2.2065 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.2308 1.8682 2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2293 3.2647 3.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8297 4.4702 4.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8903 3.9471 4.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9359 2.6557 4.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8805 2.2101 3.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9696 2.0076 5.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7742 2.7591 6.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6778 4.2356 6.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7536 4.8105 5.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5107 6.2582 5.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5383 6.6688 4.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6787 5.7699 3.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0351 -0.0603 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8683 -0.2443 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5300 0.7894 5.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9287 -1.3385 3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4008 3.9285 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0666 0.9421 5.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5219 2.2833 6.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3465 4.8205 7.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1067 6.9597 6.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3644 7.7218 4.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0877 6.1886 3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C
+ OpenBabel08191913453D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9369 -0.0573 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4302 0.8341 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1334 0.3259 -2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4001 1.1755 -3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1168 2.5342 -3.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4362 3.0420 -2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4770 4.8712 -4.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4535 5.7115 -4.3632 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3635 7.1088 -3.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3482 7.8553 -4.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2681 9.2148 -3.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0614 9.6581 -2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0461 8.9241 -2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3240 7.6951 -3.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4316 3.3973 -4.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6631 2.8913 -5.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5802 -1.0551 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8824 6.2619 -3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8556 10.6001 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6447 9.2591 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2566 7.2024 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4994 2.2240 -5.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8657 3.7120 -6.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)/C=C/c1ccc(cc1)Cl
+ OpenBabel08191913453D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9080 -0.0355 -0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1980 -1.0414 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3220 -1.0414 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0022 -0.0778 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5222 -0.0778 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2131 -1.2664 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6039 -1.2722 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2737 -0.0840 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6049 1.1193 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2107 1.1069 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0101 -0.1057 -0.1415 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9080 -0.0355 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8570 -1.7994 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4672 0.6802 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6759 -2.1750 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1469 -2.1793 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1445 2.0329 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6692 2.0178 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0446 -0.0879 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5380 -0.3209 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1875 -1.8045 -2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2842 -5.4924 -3.2052 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.6880 -0.8679 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6880 0.8562 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1146 -0.0879 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5320 -0.3209 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8946 0.4591 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8019 -2.6349 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3397 -4.8656 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6025 -3.1538 -3.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7569 -0.9389 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)CCCCC(=O)N
+ OpenBabel08191913453D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0733 -0.0647 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3383 1.0007 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9326 1.0007 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8338 1.2702 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8647 2.3719 -1.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5633 -0.8039 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7135 1.6715 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0761 -0.0312 0.0569 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4461 -0.0312 0.0569 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1811 -1.2827 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5601 -3.6423 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8431 0.0054 2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)c1ccccc1C(=O)OCCCC
+ OpenBabel08191913453D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
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+ -0.8470 -3.5273 3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6322 -6.7440 3.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2177 -6.0761 3.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0253 -6.1154 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1NCc2c(C1)c1ccccc1[nH]2
+ OpenBabel08191913453D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ -7.5004 1.2102 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8291 -1.0148 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1
+ OpenBabel08191913453D
+
+ 56 56 0 0 0 0 0 0 0 0999 V2000
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+ 28 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl
+ OpenBabel08191913453D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ -1.2994 0.7727 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2994 1.1582 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913453D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc(c1)N
+ OpenBabel08191913453D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=P1(OCc2c(O1)cccc2)Oc1ccccc1
+ OpenBabel08191913453D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913453D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913453D
+
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+ 5.3210 0.5655 -6.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 10 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(N=Nc1ccc(cc1)Br)C
+ OpenBabel08191913453D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9733 0.0601 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4833 -1.0963 0.8393 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3331 -0.8967 1.9839 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6401 0.2817 2.3478 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4852 0.4883 3.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2431 -0.2151 4.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0000 0.0051 5.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9800 0.9044 5.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2780 1.6352 4.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5252 1.4127 3.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0124 1.2521 7.3326 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8384 -2.4592 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6166 0.9625 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6166 -0.0007 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0433 0.0601 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4583 -0.9422 4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8014 -0.5413 6.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0697 2.3549 4.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7429 1.9458 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4758 -2.6321 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9024 -2.5714 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3956 -3.1662 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)C(=O)OC(C)(C)C
+ OpenBabel08191913453D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9031 -0.0180 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3964 0.0670 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3857 -0.9251 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7636 1.2605 -2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4942 2.1874 -1.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6333 2.4550 -4.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1181 3.7296 -3.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1448 2.5332 -4.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0042 2.2957 -5.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5464 -0.9201 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5464 0.8242 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9731 -0.0180 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7424 -0.8652 -2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6442 -1.7653 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5609 3.8417 -2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3766 4.5697 -4.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9459 3.6745 -3.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5074 1.6359 -5.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3669 1.3985 -6.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0598 2.2407 -5.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccccc1
+ OpenBabel08191913453D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0082 -0.0979 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5015 -0.2759 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4557 1.7879 4.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3688 3.0288 3.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8379 2.0993 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6515 0.8316 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6515 -0.9022 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5685 -0.2759 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1c(O)nc2c1nc(N)nc2O
+ OpenBabel08191913453D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+ 1.0922 -0.0478 2.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0922 -0.0478 2.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0588 0.0682 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9422 1.7125 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4845 0.7041 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2-c3c(-c4c2c1ccc4)cccc3
+ OpenBabel08191913453D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ 0.3405 1.0184 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7680 1.6283 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1174 4.9065 -5.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8991 4.3352 -3.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O
+ OpenBabel08191913453D
+
+ 58 59 0 0 1 0 0 0 0 0999 V2000
+ 1.0719 -0.0377 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8542 4.3269 -2.9563 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1219 4.5641 -3.1570 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3359 -1.4316 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3594 4.8423 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7825 0.0454 -7.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7292 0.3153 -7.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cc(ccc1N)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ -2.9590 0.5140 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8160 0.4700 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3880 0.3560 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7660 1.3560 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5780 -2.0460 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8309 2.4522 -0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0414 2.4633 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0608 -1.9991 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1427 -2.9685 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5941 -1.9615 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1c(C)cccc1N
+ OpenBabel08191913453D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ 0.3440 1.1621 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1074 3.4284 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4482 3.0969 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6722 1.8129 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7890 0.8758 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2476 3.7931 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5404 1.5945 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8192 -0.7025 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3147 -1.2181 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC
+ OpenBabel08191913453D
+
+ 38 37 0 0 1 0 0 0 0 0999 V2000
+ 0.9407 -0.0400 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3466 3.1723 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8533 3.7383 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7067 6.8331 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6234 7.5220 4.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1442 8.8301 4.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5840 0.5633 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5840 -1.0419 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6360 0.5260 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7033 2.1705 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4966 4.7402 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9233 3.7383 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2352 7.0535 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2c1nccc2
+ OpenBabel08191913453D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.0480 0.3840 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0057 1.7572 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7076 -0.5889 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0294 -2.3589 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C
+ OpenBabel08191913453D
+
+ 82 85 0 0 0 0 0 0 0 0999 V2000
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+ 48 82 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCCNCCC#N
+ OpenBabel08191913453D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9965 -0.0927 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2575 -0.0927 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2842 1.2844 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC(C)C
+ OpenBabel08191913453D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+ 2.2502 0.8340 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5147 -0.9302 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3544 -0.2196 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2042 -1.4187 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2042 2.4419 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3543 2.0461 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5147 1.3355 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 5 12 1 0 0 0 0
+ 5 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1sc2c(n1)cc(c(c2)Cl)Cl
+ OpenBabel08191913453D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0092 0.0942 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2742 1.2441 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6205 1.8041 -1.6653 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2573 2.7582 -1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1963 2.7743 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8118 1.8165 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2506 3.6998 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3350 4.5731 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4086 4.5162 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3977 3.6347 -2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5437 5.6415 -4.3872 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6570 5.7621 -2.1002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4992 -0.7037 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0292 0.0942 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9733 3.7373 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3086 3.6200 -3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 11 1 0 0 0 0
+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)C=C
+ OpenBabel08191913453D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9942 0.0940 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5209 1.0739 -0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8639 2.4396 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1100 3.4151 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4045 4.7299 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6247 5.0839 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5227 4.0695 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1200 2.7561 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0099 6.5407 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0867 7.5210 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6375 -0.8705 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6375 0.3200 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0642 0.0940 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1566 3.1945 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2397 5.4901 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5540 4.3019 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8250 1.9813 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0072 6.7952 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3579 8.5465 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0894 7.2665 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC
+ OpenBabel08191913453D
+
+ 73 76 0 0 0 0 0 0 0 0999 V2000
+ 0.9994 -0.0679 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4928 0.5043 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9994 1.9282 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1736 2.8880 1.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3955 2.1860 1.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8688 3.5163 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8033 3.2854 2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7395 1.8340 3.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3978 4.2118 4.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2191 5.5005 3.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4842 3.7385 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4217 3.2055 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6130 4.0229 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8853 5.4371 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9002 5.3875 -2.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3497 6.3278 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2802 6.7069 3.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2773 7.1407 2.1026 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9019 8.4342 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5103 10.3000 3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9360 4.6832 2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4991 6.0868 2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9814 5.7752 4.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7699 5.4481 4.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9639 5.8041 5.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5772 0.5043 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8494 -0.0954 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4458 8.1234 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3603 6.7921 5.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7019 3.8418 5.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 36 72 1 0 0 0 0
+ 36 73 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccnc2c1cccc2
+ OpenBabel08191913453D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 2.4710 -0.9560 0.0160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1760 0.2030 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4530 1.5350 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3700 2.4380 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9070 2.0920 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1840 0.7510 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1820 -0.2580 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5540 -1.6330 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8720 -1.9910 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8860 -0.9960 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5560 0.3320 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4634 1.8872 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5984 3.4832 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2027 -2.3888 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1425 -3.0261 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9155 -1.2874 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3319 1.0680 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2
+ OpenBabel08191913453D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9223 0.0082 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4490 -1.3216 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7920 -2.0672 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3386 -3.3412 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5353 -3.9666 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9589 -5.1568 -0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9025 -3.1685 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3045 -1.8801 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6659 -1.4418 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0895 -0.2516 -2.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5020 -1.0395 1.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2940 -1.4908 3.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8807 -2.8087 3.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6776 -3.6741 2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2876 -4.8754 2.6471 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1994 -4.9257 3.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5744 -3.6023 4.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5617 -3.3955 5.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2050 -4.4200 6.7003 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1383 -5.6341 6.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1503 -5.9082 4.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5657 0.4084 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5657 0.6101 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9923 0.0082 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5971 -3.9031 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8051 -0.0773 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4470 -0.8370 3.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8293 -2.4441 6.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4114 -6.4066 6.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4290 -6.8836 4.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 23 1 0 0 0 0
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+ 20 29 1 0 0 0 0
+ 21 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC1=C(Br)C(=O)OC1
+ OpenBabel08191913453D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9247 -0.0406 -0.0517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7047 -0.0406 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2114 -1.1312 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7414 -0.9836 2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3075 0.5425 2.9666 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8320 -2.2952 2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1988 -2.6215 3.8021 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0614 -0.2235 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0613 0.9100 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4831 -2.9072 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9256 -2.7301 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2
+ OpenBabel08191913453D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0180 -0.0020 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3520 1.1660 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.2070 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 -1.1640 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1373 -0.0263 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1007 0.5441 0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3988 0.6754 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4710 0.6554 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7674 0.8975 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0274 1.1754 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9826 1.2014 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6933 0.9589 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6412 1.0817 2.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9975 -0.1269 3.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2418 -0.7015 2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6127 -1.9225 2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7164 -2.5059 3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4468 -1.9204 4.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5542 -0.0011 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3903 1.1114 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1425 1.3441 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5830 2.0392 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1029 -1.2916 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5783 -2.0447 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3752 -1.1130 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2876 0.4504 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5731 0.8691 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0287 1.3690 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1728 1.4076 3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0526 -2.4051 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5033 -2.3819 5.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6906 -0.2758 5.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC
+ OpenBabel08191913453D
+
+ 88 94 0 0 1 0 0 0 0 0999 V2000
+ 0.9622 0.0691 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 88 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O
+ OpenBabel08191913453D
+
+ 56 61 0 0 0 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0180 -0.0020 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.2070 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1373 -0.0263 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2852 -0.6417 2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5118 -0.7062 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5786 -0.1255 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4425 0.5182 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1988 0.5702 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6804 1.0023 0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5096 0.6505 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9268 -0.0376 2.3104 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9911 0.9895 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5224 1.7566 2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.8660 2.0700 2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.6503 1.5876 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.1272 0.8327 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7717 0.5270 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.1449 0.4743 -0.6084 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.2273 1.0103 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.0094 1.6676 1.0694 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.5998 0.8985 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -15.2765 2.0349 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.5298 1.9431 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -17.1140 0.7128 -1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.4295 -0.4711 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -15.1624 -0.3417 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -18.3528 0.6852 -2.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1425 1.3441 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5830 2.0392 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1029 -1.2916 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5783 -2.0447 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3752 -1.1130 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4302 -1.0770 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6289 -1.1847 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0714 1.0593 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3895 -0.4201 3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8777 2.1146 3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.2795 2.6601 3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3488 -0.0506 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.7103 2.1341 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.8310 2.9952 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -17.0462 2.8307 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.8636 -1.4334 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.6217 -1.2198 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -18.8150 1.5404 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O
+ OpenBabel08191913453D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -1.3420 1.9950 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9590 0.8360 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0230 -0.2940 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2020 -0.0000 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5430 -1.6630 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2310 -1.9410 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8070 -0.9190 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4600 0.4490 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4560 1.4100 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7940 1.0580 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1440 -0.3000 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1480 -1.2920 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2764 -3.6784 0.0028 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0567 -3.9715 -1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1657 -3.9600 1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1098 -4.6776 0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2470 -2.4639 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1859 2.4453 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5517 1.8109 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1751 -0.5843 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4185 -2.3198 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8294 -5.6374 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 13 14 2 0 0 0 0
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+ 13 16 1 0 0 0 0
+ 16 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)S(=O)O
+ OpenBabel08191913453D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0419 -0.0736 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3069 0.9469 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0088 0.9469 -0.7079 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2119 2.2035 -1.6449 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1C)cccc2
+ OpenBabel08191913453D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br
+ OpenBabel08191913453D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9192 -0.0589 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CP1(C)NP(C)(C)NP(N1)(C)C
+ OpenBabel08191913453D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
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+ 12 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCOC(=O)COCCC(C)C
+ OpenBabel08191913453D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
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+ 13 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl
+ OpenBabel08191913453D
+
+ 18 18 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1
+ OpenBabel08191913453D
+
+ 40 45 0 0 0 0 0 0 0 0999 V2000
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+ 25 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C
+ OpenBabel08191913453D
+
+ 44 47 0 0 1 0 0 0 0 0999 V2000
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+ -0.5999 0.5702 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C
+ OpenBabel08191913453D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)CSP(=S)(OC)OC
+ OpenBabel08191913453D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0544 0.0249 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-]
+ OpenBabel08191913453D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 21 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C
+ OpenBabel08191913453D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0765 -0.0588 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2798 2.6177 7.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccccc1C(=O)N
+ OpenBabel08191913453D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9544 0.0641 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9928 -3.0485 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1066 -1.5884 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2884 0.7379 0.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5977 -0.0155 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6223 -1.1165 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5241 -5.0144 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0466 -3.2152 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0361 -1.0566 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5177 -0.6778 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7385 1.0061 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O
+ OpenBabel08191913453D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
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+ -6.3509 1.2163 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.9183 4.7978 2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0551 3.7279 3.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -10.6788 5.9601 2.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.4871 7.6499 3.9661 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.5215 8.8288 4.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5919 -2.0600 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.3801 1.7447 3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -10.5891 6.7493 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)S(=O)C
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2164 0.0126 0.0616 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7598 -0.7089 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4766 2.2230 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4335 2.2257 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCC/C=C\CCCCCCCCN
+ OpenBabel08191913453D
+
+ 56 55 0 0 0 0 0 0 0 0999 V2000
+ 0.9550 -0.0859 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4483 -0.2904 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0717 3.0879 4.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5784 4.4185 3.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8802 7.9908 4.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2474 7.8496 6.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.7162 10.3548 8.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4283 3.1030 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6483 1.9618 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2217 1.0251 3.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4284 2.9439 5.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8508 8.5007 5.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4152 7.2627 4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2994 8.0032 6.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9889 6.8683 6.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6075 11.4774 6.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8840 9.7680 6.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7682 10.5085 8.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4577 9.3736 8.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2276 11.2604 10.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9784 11.2087 8.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCNCCCN
+ OpenBabel08191913453D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0228 -0.0435 -0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5328 0.7236 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0395 2.1538 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5328 2.7909 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9372 2.7909 -0.3067 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4272 3.4069 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9205 2.6137 -2.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4272 1.1835 -2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8972 1.1835 -2.6516 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5372 0.7236 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6828 2.7122 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2772 1.8311 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4972 3.4069 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0705 4.4138 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2772 3.0622 -3.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1495 2.6137 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0706 0.6251 -3.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0706 0.7351 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2372 0.2238 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2372 1.7158 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCNCCO
+ OpenBabel08191913453D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ 0.4949 -0.7377 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0016 -2.1693 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5116 -2.9147 -0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0016 -4.2993 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5216 -4.2993 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9949 -3.6819 0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6449 -0.6157 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0049 -0.0985 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5751 -0.7377 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8516 -0.1951 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6449 -2.6346 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0716 -2.1693 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8516 -2.4713 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6449 -4.8419 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6449 -4.7645 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8782 -5.3071 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8782 -3.7567 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6616 -2.7400 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C
+ OpenBabel08191913453D
+
+ 31 32 0 0 1 0 0 0 0 0999 V2000
+ 1.0730 -0.0318 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5996 -0.6672 1.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9427 -2.0195 1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6733 -2.6613 0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4360 -2.6996 2.6435 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.5009 -3.4605 4.9366 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.2591 -4.6392 4.6636 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0060 -5.0861 3.2219 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3755 -3.9444 2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6166 -3.6900 2.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3308 -4.4337 5.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0877 -5.4936 5.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7639 -4.5983 6.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1453 -6.2393 4.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7163 0.9766 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2592 -4.7231 6.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2409 -4.2347 5.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4571 -6.1975 6.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3945 -3.8944 6.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3539 -5.1968 7.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0195 -4.0734 7.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6692 -6.8695 4.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7352 -6.8379 5.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7759 -5.5354 4.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOS(=O)(=O)OCC
+ OpenBabel08191913453D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0680 -0.0650 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5613 -1.4740 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0346 -1.9205 1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7446 -1.9205 1.4897 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2548 -2.8579 0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2548 -0.5018 1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3146 -2.4582 3.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7346 -2.4582 3.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2413 -3.3892 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7113 0.5904 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7113 0.2715 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5087 -1.4740 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9180 -2.1294 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0913 -1.4663 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0913 -2.7946 3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8846 -3.0527 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3113 -3.3892 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8846 -4.3811 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O
+ OpenBabel08191913453D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9156 0.0108 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4423 0.7928 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1789 3.1010 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7973 5.3588 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5588 6.6818 -1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5945 7.5502 -2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0622 9.4217 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5590 -0.9929 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9856 0.0108 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1862 2.7877 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4100 5.3221 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1912 5.0617 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5803 7.1696 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8881 9.5990 -3.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2501 9.7915 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1135 10.8664 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1182 10.4733 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8421 1.8222 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4817 3.6127 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0183 8.4732 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
+ OpenBabel08191913453D
+
+ 51 54 0 0 1 0 0 0 0 0999 V2000
+ -2.6934 -2.7022 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2654 -1.4732 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7587 -0.0433 -0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.3387 -0.0433 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2654 0.7540 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7587 0.1214 2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2387 0.1214 2.4144 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.2354 -1.0842 4.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0446 -3.7107 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1480 -0.6360 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9087 1.7606 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3354 0.7540 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1154 0.6827 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1154 -0.8852 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3054 -1.0826 4.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0820 1.0341 4.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0816 0.1902 6.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0894 1.4134 4.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3001 2.6703 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6838 4.8380 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2545 7.0178 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1867 3.5047 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 51 1 1 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)OC[C@@H]1OC1
+ OpenBabel08191913453D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2187 0.0136 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9254 1.2452 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5823 2.0408 1.1918 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.7604 3.5610 1.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3549 2.9543 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6472 1.8060 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9776 1.0524 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9305 1.2333 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4903 3.0506 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7371 3.0330 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9801 -0.0970 0.0137 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3501 -0.0970 0.0137 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=C(C)C(=O)c2c1cccc2
+ OpenBabel08191913453D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+ -0.1980 -1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC
+ OpenBabel08191913453D
+
+ 72 73 0 0 0 0 0 0 0 0999 V2000
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+ 29 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ -2.4790 -0.0020 -0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7370 -0.0090 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0760 1.2020 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5972 -2.1344 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6246 2.1206 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1
+ OpenBabel08191913453D
+
+ 22 24 0 0 1 0 0 0 0 0999 V2000
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+ 3.9595 -0.0843 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=O)OC1CCCCC1
+ OpenBabel08191913453D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0948 -0.0158 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9786 -1.8289 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C
+ OpenBabel08191913453D
+
+ 46 49 0 0 0 0 0 0 0 0999 V2000
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+ 22 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O
+ OpenBabel08191913453D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCC=O
+ OpenBabel08191913453D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(CCS(=O)(=N)C)N
+ OpenBabel08191913453D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSCNc1ccccc1OC
+ OpenBabel08191913453D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+ 1 2 1 0 0 0 0
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+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1cccc(c1)Cl
+ OpenBabel08191913453D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9780 0.0866 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2489 0.0866 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1383 -3.4514 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C
+ OpenBabel08191913453D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+ -1.7414 -5.1086 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5015 -5.9608 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2694 -5.7302 3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8270 -4.5189 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCn1sccc1=O
+ OpenBabel08191913453D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
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+ -1.2135 -4.7099 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9567 -5.8855 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C
+ OpenBabel08191913453D
+
+ 86 87 0 0 0 0 0 0 0 0999 V2000
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+ 34 86 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
+ OpenBabel08191913453D
+
+ 79 82 0 0 1 0 0 0 0 0999 V2000
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+ 43 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cnnc2
+ OpenBabel08191913453D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 2.4930 0.6980 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4920 -0.7100 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3120 -1.4040 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0930 -0.6900 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2040 1.3470 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3290 0.6740 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3180 -0.7040 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1730 -1.3320 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4233 1.2225 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4194 -1.2423 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3142 -2.4728 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3354 2.4797 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2505 2.4143 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1913 -2.4014 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913453D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
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+ -0.7490 7.7948 -2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC(=O)c1ccccc1
+ OpenBabel08191913453D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ -0.1058 4.3403 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913453D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 11 12 1 0 0 0 0
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+ 12 13 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 14 15 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C/C(=C\c1ccccc1Br)/C(=O)OC
+ OpenBabel08191913453D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9724 -0.0405 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2334 -0.0405 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7534 -0.0405 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4336 -0.8060 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6736 -1.6612 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0504 -1.6931 3.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3155 -2.4665 4.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2572 -3.2132 3.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8958 -3.1829 2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5902 -2.4262 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0931 -2.3387 -0.4189 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5134 0.8147 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8779 1.5298 -1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9334 0.8147 -1.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6434 1.6137 -2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5036 -0.8060 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8950 -1.1299 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5737 -2.4792 5.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7070 -3.8253 4.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0659 -3.7616 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3849 1.3141 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3849 2.6424 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6954 1.4867 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 2 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 19 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 21 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0376 0.0405 0.0833 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4076 0.0405 0.0833 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0207 -0.6079 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1426 0.8179 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6670 0.6995 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3457 1.3296 3.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5142 2.0457 3.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9619 2.0897 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2899 1.5109 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1450 2.7911 1.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4518 3.2091 3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4854 2.8041 3.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6296 3.1815 5.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7362 3.9403 5.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7033 4.2877 4.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5785 3.9299 3.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8936 4.3795 7.0176 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.8683 5.0483 7.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9513 4.0415 7.9529 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.7854 0.1273 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9817 1.2669 4.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6409 1.5968 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9014 2.8928 5.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5623 4.8459 4.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3149 4.1974 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 20 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 14 15 2 0 0 0 0
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+ 15 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+M CHG 4 1 -1 2 1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913453D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9812 0.0979 0.0075 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3512 0.0979 0.0075 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9643 -0.3976 -0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0862 0.6920 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6608 0.3903 2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3815 0.8710 3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9156 0.5669 4.8523 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5629 0.9989 5.8570 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.7776 1.8026 5.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8819 1.5228 6.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0370 2.2881 6.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0727 3.3054 5.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9398 3.5702 4.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7740 2.8309 4.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5521 3.1617 3.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9724 4.6672 3.5876 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.9929 5.3320 3.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8626 4.9468 2.8346 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 8.2216 2.0101 7.0734 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.1931 1.1075 7.9028 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3575 2.7596 6.9153 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.1287 0.7154 7.1251 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.5309 1.6316 3.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9362 1.9102 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2413 1.4492 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1428 2.7212 1.7999 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.5129 2.9753 0.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8537 3.1930 2.8717 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.2740 2.1637 4.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7863 -0.2068 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8613 0.7229 7.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9636 3.8809 5.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2604 2.3062 3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7549 3.4397 4.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7702 3.9752 3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5802 1.6670 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2823 1.8062 4.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2742 3.2333 4.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7952 1.8308 5.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 25 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 7 8 2 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 31 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 19 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 15 35 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 21 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 23 29 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 25 36 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+ 29 37 1 0 0 0 0
+ 29 38 1 0 0 0 0
+ 29 39 1 0 0 0 0
+M CHG 8 1 -1 2 1 8 1 16 1 18 -1 19 1 21 -1 22 -1
+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1NCCS1
+ OpenBabel08191913453D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ -0.1280 -1.2060 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3470 -0.6720 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4060 0.7920 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0130 1.2960 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1580 -0.0370 0.1090 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0777 -2.1872 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1998 -1.2860 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3955 -0.9035 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0526 1.0544 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7870 1.2370 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1043 1.6146 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2286 2.1250 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCc1cn(c2c1cccc2)N=O
+ OpenBabel08191913453D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0640 -0.0549 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5906 0.9127 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0973 0.5728 2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6173 0.5728 2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3899 0.3172 3.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6615 0.3987 3.0818 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7364 0.7188 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3942 0.8310 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1651 1.1624 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2190 1.3650 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4984 1.2505 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7787 0.9405 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7648 0.1846 3.9497 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9096 0.2887 3.5230 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0640 -0.0549 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9473 1.8811 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4794 0.9127 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7406 1.3018 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7406 -0.3956 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0314 0.0781 4.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1659 1.2525 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0423 1.6218 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3043 1.4098 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7954 0.8652 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 13 14 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(Cc1cccc(c1)C)C
+ OpenBabel08191913453D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0405 0.0675 -0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2667 0.0675 -0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9767 -0.8394 -0.8921 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2417 -1.7784 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2792 -1.0974 -2.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5694 -1.8035 -3.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2837 -1.1770 -4.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4460 0.2065 -4.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2318 0.9350 -3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0918 0.2768 -2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0361 2.4386 -3.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 -0.8394 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6690 -2.4157 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9485 -2.3286 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6984 -2.8632 -3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8232 -1.7429 -5.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0987 0.7055 -5.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6283 0.8442 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3227 2.9014 -4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9932 2.6511 -3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6410 2.8219 -2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8033 0.1226 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8033 -1.0574 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8033 -1.5835 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(CO)(C)C
+ OpenBabel08191913453D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9465 -0.0684 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4732 -1.1321 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9798 -2.4551 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4998 -2.4551 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9732 -2.2828 1.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4732 -3.5937 1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4732 -2.6394 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9465 -0.0684 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8298 -1.0023 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5968 -1.1321 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8565 -3.3863 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8565 -1.6536 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6398 -1.4125 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5968 -3.5937 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8298 -4.5249 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8299 -3.4639 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5968 -2.6394 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8298 -1.8379 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8298 -3.5707 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1n(Cl)c(=O)[nH]c(=O)n1Cl
+ OpenBabel08191913453D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0641 -0.0724 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3350 -0.0724 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0335 1.1183 -0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1693 2.6170 -0.0218 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3573 1.1261 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9707 2.2391 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0569 0.0038 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4236 -1.2240 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1025 -2.2983 -0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0370 -1.2691 -0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2018 -2.7842 -0.0360 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0760 0.0452 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 7 12 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C/C(=C\c1ccco1)/C(=O)OC
+ OpenBabel08191913453D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0145 0.0624 -0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2754 0.0624 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7954 0.0624 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4756 0.3539 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7156 0.6797 -2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6608 1.5056 -2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2546 1.5129 -3.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0979 0.6909 -4.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0304 0.1667 -3.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6854 -0.5678 2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4269 0.1398 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4269 -1.5531 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7374 -0.5194 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C
+ OpenBabel08191913453D
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 26 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1)N
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 0.2382 0.2810 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8737 0.5819 2.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2818 0.2810 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9782 -0.7771 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3563 -0.7652 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0747 0.2758 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3593 1.3291 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9763 1.3359 1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4227 0.2697 1.1318 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4446 -1.5921 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8867 -1.5628 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8894 2.1364 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4412 2.1493 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9344 1.0372 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9310 -0.5024 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C
+ OpenBabel08191913453D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ -0.4080 -0.3815 -4.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1672 -1.1032 -5.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2150 -1.9858 -5.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1650 -2.3888 -4.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3080 -1.6764 -3.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3983 -0.7083 -3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.0524 -2.2672 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8562 -3.4260 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4486 -4.5726 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0979 -4.7284 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2381 -3.6795 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5394 -6.0814 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7008 -0.7458 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2392 -2.3523 -6.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7893 -3.2277 -5.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4886 -0.2133 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8278 -0.9534 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4574 -1.2891 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8645 -3.3694 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1383 -5.3384 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1921 -3.8030 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8128 -6.8156 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9394 -6.3587 -3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4730 -6.0225 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)/C=C/c1ccccc1
+ OpenBabel08191913453D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ 0.3534 0.2613 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1666 0.2613 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8468 -0.0623 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3668 -0.0623 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0463 0.5239 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4254 0.2097 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1124 -0.2742 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3830 -0.7769 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0182 -0.6243 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7016 0.5158 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3118 -0.3168 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5714 1.1569 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9479 0.3758 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1824 -0.2730 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8821 -1.2965 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4754 -0.9615 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3283 2.4763 0.0183 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1003 -2.1467 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4141 -0.0236 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2887 2.1378 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C
+ OpenBabel08191913453D
+
+ 44 48 0 0 0 0 0 0 0 0999 V2000
+ 1.0610 0.0309 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0198 -2.9489 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7284 -1.1802 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C
+ OpenBabel08191913453D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+ 7.4364 0.2522 -5.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc(cc1)[N+](=O)[O-])CC
+ OpenBabel08191913453D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C
+ OpenBabel08191913453D
+
+ 47 47 0 0 0 0 0 0 0 0999 V2000
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+ -1.4438 -1.2280 0.9515 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4885 -0.3795 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2013 -0.7057 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2013 0.4310 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9248 0.9925 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C(=C\C)/CCl
+ OpenBabel08191913453D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0419 -0.0641 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5352 -1.2029 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2469 -2.1759 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6141 -2.1242 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6781 -2.0729 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2514 -3.0041 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1712 -1.2592 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1O)CC1CO1
+ OpenBabel08191913453D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.1993 1.3216 2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2524 -0.7263 5.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2672 -1.8166 5.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3071 -1.9345 4.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3224 -3.0790 4.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1082 -1.7827 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5616 1.8778 5.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9456 3.0591 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5829 1.5225 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3767 -1.1642 6.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6768 -0.0253 6.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2210 -1.6388 6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3725 -1.8511 4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2160 -1.3350 3.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C
+ OpenBabel08191913453D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+ -0.7424 -2.9680 2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1546 -1.3803 3.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5957 -2.2999 4.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1833 -4.0072 3.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5588 -6.8927 6.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1231 -5.8986 5.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5957 -4.5903 5.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5958 -4.2080 6.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9856 0.0644 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2165 -0.8605 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3709 -2.4700 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1986 -4.1363 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5766 -0.4894 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0142 0.5102 2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5214 -0.3780 3.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2941 -2.0085 5.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0063 -5.5749 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0098 -7.8908 3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8046 -9.5146 4.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4120 -8.9049 6.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2644 -6.6518 6.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4838 -4.7942 6.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1682 -4.3906 7.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8396 -3.1701 6.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCCO
+ OpenBabel08191913453D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0755 -0.0632 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6022 1.2721 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0755 1.8551 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5689 1.0500 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0422 -0.2853 2.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7189 -0.5025 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7189 -0.6299 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1455 -0.0632 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1455 1.8551 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7189 2.8612 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9256 1.4893 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5011 1.0500 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7089 -0.6959 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 12 1 0 0 0 0
+ 5 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cc2ccccc2c2c1cccn2
+ OpenBabel08191913453D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9391 -0.0088 0.0788 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2691 -0.0088 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9292 1.1676 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3420 1.2211 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0185 2.4492 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3824 2.4706 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1154 1.2899 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4867 0.0774 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0912 0.0222 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3739 -1.2563 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9611 -1.2422 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2632 -2.4594 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9516 -3.6379 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3424 -3.6523 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0558 -2.4748 0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3711 2.0806 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4670 3.3661 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8951 3.4097 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1846 1.3312 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0605 -0.8257 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1932 -2.4637 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4141 -4.5631 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8627 -4.5872 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 11 2 0 0 0 0
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+ 13 22 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1
+ OpenBabel08191913453D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9304 0.0018 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4237 0.4923 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0591 -0.4199 -2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4196 -0.0091 -3.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3135 1.3494 -3.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1868 2.3060 -2.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5529 1.8379 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0714 5.2597 -2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8140 4.5919 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2951 3.5977 -3.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0517 4.0102 -4.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5516 3.0539 -5.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6611 1.7717 -5.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9286 3.5407 -6.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4096 2.6570 -7.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7575 3.1269 -9.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6362 4.4751 -9.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1653 5.3652 -8.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8042 4.9116 -7.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3027 5.8540 -6.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0603 5.4295 -4.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5737 -0.9917 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5737 0.6500 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0004 0.0018 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1442 -1.4552 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7826 -0.7191 -4.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4366 5.9595 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8184 4.5166 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0669 5.3349 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0411 4.0784 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0269 1.0759 -5.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5080 1.6161 -7.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1239 2.4469 -9.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9116 4.8261 -10.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0751 6.4029 -8.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2151 6.8903 -6.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4237 6.1369 -4.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1ccc(cc1)C1(C)OC1
+ OpenBabel08191913453D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2180 -1.1910 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5910 -1.2060 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3470 -0.0150 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6060 1.1960 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2330 1.2040 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8629 -0.0272 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8985 -1.4102 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6540 1.2686 -0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5471 0.6338 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1003 -2.1467 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1317 2.1279 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2887 2.1378 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3427 -2.0933 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4650 -1.3683 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9129 -1.7425 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2261 0.9709 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4048 0.1755 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNc1ccc(c(c1)O)C
+ OpenBabel08191913453D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0534 0.0799 -0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5800 1.0593 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0867 0.7373 2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5567 0.7373 2.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2917 1.6685 3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8450 1.7836 4.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5810 2.5164 5.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7573 3.1573 5.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1861 3.0647 3.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4532 2.3125 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3362 3.7158 3.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5559 3.9607 5.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0534 0.0799 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9367 2.0239 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4900 1.0593 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7300 1.4752 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7300 -0.2274 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0667 0.0911 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9355 1.3083 4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2306 2.5932 6.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7917 2.2330 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8302 4.2441 4.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5436 3.5559 6.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6108 4.9779 5.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0809 3.9193 6.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1Cc2c(C1)cccc2
+ OpenBabel08191913453D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 2.3410 0.0160 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5470 1.1830 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1370 0.6880 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1620 -0.6840 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5590 -1.1930 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0080 -1.4120 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2420 -0.7250 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2300 0.7090 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0420 1.4120 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7306 1.7840 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7633 1.7975 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8136 -1.8988 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7118 -1.7097 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9814 -2.4659 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1596 -1.2622 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1567 1.2435 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0313 2.4725 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F
+ OpenBabel08191913453D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0702 -0.0707 -0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3312 -0.0707 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8512 -0.0707 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5314 0.4685 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7714 1.0710 2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4516 1.6103 3.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6916 2.2128 4.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0910 3.4363 4.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5087 3.7522 6.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4320 3.1683 6.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0491 1.9975 6.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6573 1.5562 4.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6112 -0.6732 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6188 -1.5753 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4048 -1.9479 -1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0448 -1.7792 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9985 -0.9282 -3.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2646 -0.4195 -2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6666 -2.4036 -4.2508 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6014 0.4685 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7014 1.0710 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5216 1.6103 3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7776 4.0838 4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9731 4.5175 6.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8886 3.5888 7.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2644 1.4165 6.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2943 0.6756 4.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7875 -1.9559 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3570 -2.3976 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7476 -0.6544 -4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4060 0.1865 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccn(c(=O)n1)CC(CN=N#N)O
+ OpenBabel08191913453D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.5768 -3.3227 -7.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4295 -2.3424 -5.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(C)C)C
+ OpenBabel08191913453D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+ -0.9294 -1.1825 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9473 -2.2274 4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4794 -2.2893 3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2861 -1.2444 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2861 -2.0236 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2861 -0.2795 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2
+ OpenBabel08191913453D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ -4.9680 -0.7000 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8150 1.3960 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5810 0.7240 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8330 -2.4711 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4119 2.4358 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1333 3.3343 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0793 0.9781 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
+ OpenBabel08191913453D
+
+ 31 32 0 0 1 0 0 0 0 0999 V2000
+ 0.9524 0.0787 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ccccc1
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ -0.0104 -1.1927 -3.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0791 -2.1006 -4.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6039 -3.3515 -3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9533 -2.5215 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3165 -1.0374 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(=O)O)C(=O)O
+ OpenBabel08191913453D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+ 2.2280 0.0432 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3
+ OpenBabel08191913453D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
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+ -2.3930 -0.9370 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7430 1.4670 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0910 1.2520 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7588 2.0880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6682 -0.1832 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1906 -2.1125 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 29 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 30 1 0 0 0 0
+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C
+ OpenBabel08191913453D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0026 0.0960 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4959 0.4133 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2348 1.4348 1.6197 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8389 -0.4318 2.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3656 -0.1354 3.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9789 0.2299 3.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4183 0.5691 5.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6020 0.5570 6.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7503 0.2080 6.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2020 -0.1446 4.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5285 0.2232 7.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8813 0.6227 8.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8383 0.9352 8.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2644 2.3773 8.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4735 -1.4829 9.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0004 -0.3399 9.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5182 1.8742 9.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6459 0.8364 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6459 -0.8676 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0726 0.0960 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6538 0.2490 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4415 0.8405 5.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2252 -0.4203 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5118 3.0344 7.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1883 2.5584 7.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3929 2.5542 9.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5398 2.6425 8.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9461 2.2078 9.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5171 1.6532 9.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 14 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 17 27 1 0 0 0 0
+ 17 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C
+ OpenBabel08191913453D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0768 -0.0635 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5701 -1.4964 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0435 -2.1467 1.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4396 -2.2727 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9514 -3.4867 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2845 -3.4136 2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1148 -2.4190 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5556 -1.2695 1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2296 -1.2247 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6806 -0.0055 0.6164 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.4052 0.9655 0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3593 0.0458 0.2579 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.5624 -2.5413 2.2941 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1215 -3.7961 2.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3731 -3.9018 3.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2029 -4.9672 3.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7201 0.4551 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7201 0.4265 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1468 -0.0635 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4999 -1.4964 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9268 -2.0150 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3896 -4.3971 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6449 -4.2202 2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1594 -0.3921 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1788 -1.7555 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4881 -4.6743 3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6916 -5.2640 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7825 -5.7876 3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 2 21 1 0 0 0 0
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+ 16 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/1\C[C@H]2C[C@@H]1C=C2
+ OpenBabel08191913453D
+
+ 21 22 0 0 1 0 0 0 0 0999 V2000
+ 1.0570 -0.0730 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5503 1.1198 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2318 0.9245 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7198 -0.4009 -2.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5887 0.0173 -3.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.2474 1.3291 -3.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8617 2.0055 -2.8640 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.1638 1.8041 -4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5942 0.6250 -4.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7003 -0.9771 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7003 -0.0085 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1270 -0.0730 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1130 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0902 -1.0374 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2978 -0.9521 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2247 -0.7502 -4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9479 1.8539 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8409 1.1641 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8431 3.0055 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5361 2.4732 -4.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2937 0.1956 -5.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 14 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 19 1 1 0 0 0
+ 8 9 2 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2
+ OpenBabel08191913453D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0982 -0.0130 -0.0136 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4682 -0.0130 -0.0136 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0813 0.7973 -0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2032 -0.9845 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7760 -2.2283 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3302 -3.2857 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2909 -3.0502 2.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8319 -1.6837 2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2804 -0.6177 1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7540 0.6012 1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8367 0.9040 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3229 -0.0468 3.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7872 -1.4162 3.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3423 -2.4750 4.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8073 -3.8427 4.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8409 -4.1133 3.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3019 -2.1724 5.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8433 -0.8120 5.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4003 0.1912 4.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9627 -0.5506 6.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4419 -1.5666 7.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5613 -1.3052 8.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8702 -3.2640 6.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9917 -2.4804 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9388 -4.2781 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3566 1.3773 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2239 1.8988 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2033 -4.6202 4.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4557 -5.1090 3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8183 1.1693 4.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3737 0.4326 6.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0309 -2.5498 6.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4055 -1.9154 7.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8425 -0.2737 7.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2821 -4.0426 5.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6378 -2.8528 6.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 17 18 2 0 0 0 0
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+ 18 20 1 0 0 0 0
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+ 21 22 1 0 0 0 0
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+ 22 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+ 23 35 1 0 0 0 0
+ 23 36 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9658 0.0670 -0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2308 0.7773 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5624 2.0211 1.3997 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2004 2.7028 2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3334 2.1749 2.8089 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7355 0.8932 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9383 0.1712 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5449 -1.0010 1.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6376 -1.0324 2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7677 0.0922 2.7385 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8571 0.4151 3.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0657 -0.3468 4.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0321 -0.0423 5.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8251 0.9980 5.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6735 1.8042 4.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6745 1.5104 3.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8802 1.3002 6.4384 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -7.0210 0.5894 7.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7061 2.3759 6.2446 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.6055 -2.2022 2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1699 -3.4427 2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0059 -4.4669 2.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2814 -4.3424 2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7860 -3.1303 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9363 -2.0371 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1728 -5.5074 2.3923 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.7325 -6.5866 2.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4955 -5.3873 2.0561 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.4558 -0.4259 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9858 0.0670 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1037 3.6823 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4392 -1.1930 4.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1751 -0.6527 6.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3183 2.6444 4.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5375 2.1152 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1451 -3.5777 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6408 -5.4187 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8189 -3.0359 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2992 -1.0876 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 31 1 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 2 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 25 2 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 36 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 23 26 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 38 1 0 0 0 0
+ 25 39 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+M CHG 4 17 1 19 -1 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ON=C1CCCCC1
+ OpenBabel08191913453D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0760 0.0141 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3910 1.1296 0.4677 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9247 1.1296 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8119 -0.0429 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6760 -0.4016 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5617 0.6421 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7452 1.8422 2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8129 2.3033 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0760 0.0141 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3996 0.2430 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1975 -0.8799 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0479 -0.6200 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2646 -1.2415 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1852 0.2897 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1723 0.9370 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1665 1.5619 2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4059 2.6403 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2026 3.1115 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3946 2.6339 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2
+ OpenBabel08191913453D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9379 0.0575 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4646 -0.7742 1.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8076 -2.1519 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3542 -2.9487 2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5197 -2.3642 3.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9433 -3.1086 4.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8869 -0.8895 3.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2943 -0.3113 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1052 -1.9920 -0.9108 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6381 1.0379 1.9921 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5716 1.8134 3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1573 1.2532 4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8055 -0.1229 4.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4433 -0.4383 5.6297 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5122 0.6119 6.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9750 1.7658 5.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1306 3.0001 6.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8500 3.0882 7.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4245 2.0187 8.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2519 0.8087 7.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5813 1.0555 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5813 -0.3137 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0079 0.0575 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6127 -3.9869 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9423 1.4496 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8362 2.8490 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4656 3.8591 5.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9679 4.0294 8.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2177 2.1461 9.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0864 -0.0070 8.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)NNc1ccc(cc1)N=NC(=S)N
+ OpenBabel08191913453D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0413 -0.0669 0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3063 1.0075 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0093 1.0075 0.7447 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0413 2.0818 1.4277 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4613 2.0818 1.4277 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1963 3.1562 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3418 3.7224 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1280 4.4251 2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6940 4.8392 3.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5212 4.2929 4.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7626 3.4908 3.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4319 5.8341 4.4875 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9828 6.2085 5.6159 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7208 7.2033 6.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1066 7.8225 5.8414 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2012 7.6363 7.7126 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5313 -0.8123 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0613 -0.0669 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5193 0.2620 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5313 2.8273 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9713 1.3364 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6081 3.6362 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1450 4.6357 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1895 4.4927 5.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8137 3.1326 3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3287 7.2464 8.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7133 8.3266 8.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1c2ccc3c(c2cc2c1cccc2)cccc3
+ OpenBabel08191913453D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9158 0.0516 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4092 -1.0901 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9158 -2.4110 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1816 -3.5217 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9869 -3.4139 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7177 -4.4619 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3180 -5.7994 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1982 -5.9831 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3148 -3.7899 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7545 -1.5306 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0554 -2.7854 2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3786 -3.8814 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1436 -7.2896 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5625 -8.3740 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6579 -8.1941 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0102 -6.9339 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5592 -0.0745 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6608 -1.0901 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7658 -0.9639 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2874 -2.4372 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5820 -4.3132 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8709 -5.8692 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5283 -0.4257 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3120 -0.6726 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8350 -2.8776 3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6411 -4.8356 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9865 -7.4462 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2731 -9.3595 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2195 -9.0381 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8444 -6.8073 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cnc2c(n1)ccc1c2nc(n1C)N
+ OpenBabel08191913453D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0586 0.0439 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5519 -0.8942 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8685 -2.2376 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5958 -3.1404 1.8706 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0038 -2.6992 3.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3260 -1.3311 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0372 -0.4346 2.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9563 -0.8984 4.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2124 -1.7899 5.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9073 -3.1295 5.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3154 -3.6155 4.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1251 -4.9818 4.3005 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6458 -5.3181 5.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1030 -4.1556 6.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7129 -4.0248 7.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6698 -6.6493 6.2526 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7019 1.0346 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7019 -0.2863 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1286 0.0439 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3289 -2.5755 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2111 0.1310 4.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6736 -1.4500 6.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5897 -4.6359 7.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0133 -4.3406 8.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9797 -3.0029 7.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2977 -7.4547 5.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0586 -6.7675 7.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(=C)C=O
+ OpenBabel08191913453D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0194 -0.0816 0.0545 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9794 -0.0816 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6596 0.7046 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7394 -0.9600 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1039 -1.6944 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7296 0.7046 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1246 1.3229 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8094 -0.9600 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 2 0 0 0 0
+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccnc2c1cccc2
+ OpenBabel08191913453D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0747 -0.0602 -0.0282 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4447 -0.0602 -0.0282 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1797 -1.1216 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1884 -0.8801 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7489 -1.9754 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3649 -3.2270 2.0900 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3568 -3.4704 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7109 -2.4361 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8991 -5.1012 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -4.8149 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5452 0.1144 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5443 -1.7777 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1708 -1.9933 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4606 -4.2997 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5815 -6.1137 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4079 -5.6073 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 19 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc2c(n1C)cc1c(n2)nccc1
+ OpenBabel08191913453D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9647 -0.0044 0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2297 0.8682 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3346 2.0536 -2.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0699 2.4435 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6834 1.6905 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2151 1.7718 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0190 3.4417 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1057 4.3775 -2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4734 4.2053 -3.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5045 2.7553 -4.0244 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5969 5.1558 -4.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3438 6.2986 -4.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9760 6.4802 -3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8616 5.5298 -2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4547 -0.6098 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9847 -0.0044 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0379 2.7508 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2673 1.5781 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7270 1.0458 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7205 3.5024 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4321 7.0395 -5.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5566 7.3623 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3549 5.6768 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 23 1 0 0 0 0
+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O
+ OpenBabel08191913453D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9005 -0.0081 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4272 -0.9759 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2328 -4.9369 2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0235 -5.7802 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5750 -5.5608 3.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2
+ OpenBabel08191913453D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9898 0.0880 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1002 -2.4962 2.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1679 -3.0636 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7289 -1.5369 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1841 -4.3365 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0072 -4.5984 1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0036 -4.0274 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1138 -4.8092 -0.6287 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8332 -4.3347 -1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6522 -3.5608 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0567 -3.1899 -3.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7422 -2.6017 -3.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0323 -2.3925 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1726 -2.9697 -5.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7546 -3.3977 -4.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9491 -3.9849 -4.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4844 -4.4655 -3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0018 -1.1160 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6815 -5.2656 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8450 -4.3115 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8956 -5.4219 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2929 -2.3201 -3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4815 -2.6742 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7000 -3.1245 -6.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4867 -4.0670 -5.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4305 -4.9630 -3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCO
+ OpenBabel08191913453D
+
+ 33 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9015 -0.0161 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3949 0.6361 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9015 2.0673 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1251 2.8463 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6318 3.4985 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1252 4.9297 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6318 5.7087 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1518 5.7087 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6585 6.3609 1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4818 3.3946 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4818 1.8388 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7018 3.4985 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2751 2.9501 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4818 5.3888 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0552 4.9297 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2752 6.7162 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2752 5.2495 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5085 6.2570 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5085 4.7012 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7285 6.3609 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3018 5.8125 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1852 7.6979 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9797 0.0120 0.0972 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3497 0.0120 0.0972 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.2316 -0.4635 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1137 -1.4821 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7431 -2.2188 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6063 -3.8825 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9504 -3.6453 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0265 -2.9974 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3362 -4.1771 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1871 -4.5934 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9010 -3.9441 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1974 -2.8937 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 16 1 18 -1 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1)C(=O)Cl
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8588 2.5282 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1296 2.5380 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9568 4.0626 0.0343 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O
+ OpenBabel08191913453D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0748 0.0299 0.0593 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8548 0.0299 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3360 4.0447 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3360 4.0447 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3360 4.0447 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3360 4.0447 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3360 4.0447 -1.9808 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3360 4.0447 -1.9808 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2115 0.5047 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0048 0.3129 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7538 1.6866 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7228 5.3299 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1snc2
+ OpenBabel08191913453D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0300 -0.0953 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2950 1.0623 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7362 1.5882 -1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0561 2.6508 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0686 3.1804 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5281 2.6631 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8432 1.5961 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5670 1.2907 1.3107 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5732 2.1107 1.3971 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5915 2.9699 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5200 -0.8985 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0500 -0.0953 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6038 1.1788 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4113 3.0575 -3.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5889 3.9899 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3129 3.7402 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2ccccc2[n+](c2c1cco2)[O-]
+ OpenBabel08191913453D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0616 0.0347 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 1.3068 0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9313 1.8059 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0505 2.2449 2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3727 2.3330 1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3594 2.7856 2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1065 3.1693 4.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8572 3.1085 4.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2132 2.6485 3.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5124 2.5712 4.3043 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.1898 1.7156 2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3217 1.3206 1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 16 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3
+ OpenBabel08191913453D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
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+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C
+ OpenBabel08191913453D
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+M CHG 1 19 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(OC2C(O)CC3(C(C2(C)C(=O)O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)O
+ OpenBabel08191913453D
+
+103108 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913453D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1
+ OpenBabel08191913453D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOP(=O)(OCCCC)OCCCC
+ OpenBabel08191913453D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)/C(=C/c1ccc(o1)Br)/C#N
+ OpenBabel08191913453D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C(C(=O)NCCC(=O)O)O)(C)C
+ OpenBabel08191913453D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.5113 -0.1577 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5113 -1.7705 3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9154 -1.0037 3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5113 -2.5981 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913453D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)nccn2
+ OpenBabel08191913453D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ -2.4080 0.6910 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3900 -0.7200 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CC1=Cc2c3c1cccc3ccc2
+ OpenBabel08191913453D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1
+ OpenBabel08191913453D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+ -0.0539 0.0959 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C1CCC2CC1C2(C)C
+ OpenBabel08191913453D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)NS(=O)(=O)c1ccc(cc1)N
+ OpenBabel08191913453D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C
+ OpenBabel08191913453D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C
+ OpenBabel08191913453D
+
+ 75 79 0 0 0 0 0 0 0 0999 V2000
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+ 29 75 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1
+ OpenBabel08191913453D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 5 1 7 -1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCBr
+ OpenBabel08191913453D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0463 -0.0886 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5730 -1.2064 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0397 -2.4877 0.0970 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0463 -0.0886 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4970 -1.2064 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C
+ OpenBabel08191913453D
+
+ 76 79 0 0 0 0 0 0 0 0999 V2000
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+ -0.5852 1.3557 -3.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0878 2.3234 -4.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2742 2.1744 -5.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1085 -2.3491 -6.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4438 -1.6976 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(nn1)NN)C[C@H](O)C
+ OpenBabel08191913453D
+
+ 29 29 0 0 1 0 0 0 0 0999 V2000
+ -0.8887 -0.9454 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)c1ccccc1
+ OpenBabel08191913453D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ -4.1137 -0.4958 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4927 -0.6498 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3752 0.6079 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0099 0.6847 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6659 -0.8019 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0480 -1.3366 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2111 0.0359 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8449 1.0337 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4362 1.2310 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)/C=C\C1=C(C)CCCC1(C)C
+ OpenBabel08191913453D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C
+ OpenBabel08191913453D
+
+ 73 77 0 0 1 0 0 0 0 0999 V2000
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+ 40 73 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1N)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9028 -0.0117 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1913 -0.3668 -3.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1912 -0.6597 -3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7883 -0.0957 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-]
+ OpenBabel08191913453D
+
+ 51 53 0 0 1 0 0 0 0 0999 V2000
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+ -0.9582 0.8895 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5634 2.7354 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3593 3.2196 1.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.8923 3.7816 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 26 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C
+ OpenBabel08191913453D
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+ 33 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/N=C/C1N(CCCN(C)C)C=CN1C
+ OpenBabel08191913453D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+ -0.9357 -0.3711 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1245 -4.1817 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9339 -0.5794 3.6897 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6715 -5.7372 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4278 -4.4595 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2363 -6.0928 3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5079 -7.2664 4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8400 -4.3164 3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2510 -4.3011 2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1117 -5.4900 4.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2947 -3.8541 3.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3058 0.4428 5.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5661 1.3816 4.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC12OOC2(C)c2c(O1)ccc1c2cccc1
+ OpenBabel08191913453D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C
+ OpenBabel08191913453D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ -1.0036 0.6690 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5103 1.4810 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9755 3.9765 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.2451 7.5602 -3.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCCCl
+ OpenBabel08191913453D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1
+ OpenBabel08191913453D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC[C@@H](CO)O
+ OpenBabel08191913453D
+
+ 19 18 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCC(=O)O
+ OpenBabel08191913453D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913453D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(N)cccc1N=Nc1cccc(c1C)N
+ OpenBabel08191913453D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0512 -0.0854 0.0093 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4212 -0.0854 0.0093 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0342 -0.8386 0.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1562 0.8175 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7091 2.1151 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2512 2.9946 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2289 2.5691 -2.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7274 1.2515 -2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1566 0.3877 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8077 0.8021 -3.5624 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.2244 -0.3487 -3.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3490 1.6691 -4.4746 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.7039 3.4662 -3.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9378 2.4458 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9095 4.0080 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5024 -0.6228 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3319 4.3942 -3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 12 1 0 0 0 0
+ 13 17 1 0 0 0 0
+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)C(Cl)(Cl)Cl
+ OpenBabel08191913453D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4869 -0.8231 1.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5585 -0.8276 -1.3825 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5136 1.6919 0.0663 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1ccc([nH]1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0321 -0.0904 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5255 1.3024 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2052 1.4820 -1.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8927 2.4804 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1751 2.7133 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1779 3.9856 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8959 4.4905 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1461 3.5815 0.8380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4355 5.8027 1.9505 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.7291 6.1443 1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3076 6.6438 2.5899 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6755 -0.7863 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6755 -0.3750 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1021 -0.0904 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0086 2.0462 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0096 4.4691 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8439 3.6946 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ncnc2c1cnn2CC(CN=N#N)O
+ OpenBabel08191913453D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9419 0.0591 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2069 1.1926 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5324 1.7684 -1.7311 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1475 2.8997 -2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1647 3.4490 -1.4277 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5064 2.8691 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8138 1.7324 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3657 1.3934 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3846 2.3011 1.7738 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5008 3.1813 0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4618 4.2931 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8772 3.7411 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0696 2.9475 2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8477 3.8256 3.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7234 4.3967 3.4308 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6459 4.9441 3.5824 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8055 4.8151 0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4319 -0.7274 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9619 0.0591 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1206 3.3439 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0631 0.5697 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3003 4.9323 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3263 4.8518 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0387 3.1020 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0660 2.5590 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3701 2.1383 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6546 5.4125 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 15 16 3 0 0 0 0
+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)c1cnccn1
+ OpenBabel08191913453D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0425 0.0280 0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3075 1.2923 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9634 1.2923 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0675 2.5997 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1416 2.8191 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8269 3.9736 -0.3648 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4193 4.8455 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3595 4.5866 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6646 3.4607 1.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5325 -0.8493 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0625 0.0280 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4208 2.0815 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9348 5.7786 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0882 5.3160 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2cccc1
+ OpenBabel08191913453D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9957 -0.0268 -0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5224 -0.9870 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0049 -0.2156 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5735 1.1373 -1.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5076 0.8372 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3562 -0.6724 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6451 -1.8568 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2574 -1.8317 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1545 -1.3547 0.9886 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2956 -3.0669 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6382 -3.1050 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3917 -1.9181 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7448 -0.6823 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4997 0.5004 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8403 0.4485 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4771 -0.7657 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7767 -1.9325 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9957 -0.0268 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2316 -1.6464 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2936 -0.6087 -3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7982 1.3740 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1043 -2.8177 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5261 -0.4278 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7317 -3.9760 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1212 -4.0410 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0236 1.4392 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4131 1.3522 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5319 -0.7806 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2789 -2.8570 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
+ OpenBabel08191913453D
+
+ 43 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0542 -0.0496 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3740 -0.1285 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1460 -0.1285 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7815 -0.2022 2.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8560 -0.0461 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2760 -0.0461 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7827 -1.3324 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3094 -1.4221 1.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8894 -1.4221 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3827 -2.6124 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8560 -2.5227 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2760 -2.5227 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7827 -3.8090 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3094 -3.8986 1.6819 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8894 -3.8986 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3827 -5.0889 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8560 -4.9993 -0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2521 -4.9819 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0780 -5.0466 0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7588 -4.8859 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8747 -4.8166 -3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6327 0.7918 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6327 0.0215 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8527 -1.3324 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4260 -2.1703 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5327 -0.5166 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5327 -1.4896 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3127 -2.6124 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7394 -3.5178 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6327 -1.6848 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6327 -2.4551 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8527 -3.8090 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4260 -4.6469 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5327 -2.9932 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5327 -3.9662 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3127 -5.0889 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7394 -5.9944 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8108 -4.8728 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2314 -4.7490 -4.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8228 -4.8297 -2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl
+ OpenBabel08191913453D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -2.2750 0.5720 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1630 0.1070 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7800 -1.3810 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1660 0.0960 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0020 0.8670 -0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5992 3.0536 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6367 4.4371 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3567 5.3488 1.9720 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0799 5.0582 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5520 4.2770 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6163 2.9068 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1456 6.7584 -0.5297 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1507 -1.8883 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1909 -1.9071 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2073 -1.8806 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1100 -1.8009 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0196 2.5721 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1195 2.3117 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 15 1 0 0 0 0
+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSc1cc(SC)c(c(c1N)C)N
+ OpenBabel08191913453D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccccc1)N
+ OpenBabel08191913453D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+ -1.1620 3.3636 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOCCOCCOCC
+ OpenBabel08191913453D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C
+ OpenBabel08191913453D
+
+ 43 43 0 0 0 0 0 0 0 0999 V2000
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+ -0.1379 -3.4347 2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3233 -1.9862 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7634 -3.5044 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1053 -4.3528 -3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OOC(C)(C)C)(C)C
+ OpenBabel08191913453D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
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+ -1.4134 2.4542 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4134 0.7671 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C
+ OpenBabel08191913453D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ -0.1460 -1.0304 -1.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2
+ OpenBabel08191913453D
+
+ 36 39 0 0 1 0 0 0 0 0999 V2000
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+ -0.8107 -3.1549 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4120 -1.9154 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0001 -0.7592 1.3640 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -2.3744 -1.7585 3.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7897 -2.8294 3.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2731 -4.1015 3.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1787 -4.2391 2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4370 -5.4383 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7818 -6.4948 3.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9764 -6.4804 4.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8114 -5.3350 4.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1229 -5.4800 4.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5112 -6.6307 5.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6053 -7.6589 5.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3443 -7.5915 5.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9603 0.0666 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4621 -4.2803 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5687 -0.7792 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7069 0.4693 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8052 -0.7930 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5137 -2.6778 4.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4173 -5.5111 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1614 -8.4765 4.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9580 -7.6903 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8279 -4.6886 4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5255 -6.7399 5.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8976 -8.5078 6.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6428 -8.3786 5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N/C(=N\OS(=O)(=O)O)/c1ccccc1
+ OpenBabel08191913453D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0170 -0.0811 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2820 -1.0884 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0337 -1.0884 -0.7225 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7187 -0.1496 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4287 -0.1496 0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9388 0.0436 -1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9388 -1.4846 0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9987 1.1261 0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0420 -2.1300 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6288 -2.2703 -2.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2119 -3.3719 -3.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2980 -4.0049 -3.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6937 -3.7717 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0866 -2.8022 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5070 0.6179 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0370 -0.0811 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9987 1.1261 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0680 -1.6058 -3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7400 -3.7159 -4.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8392 -4.6649 -3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4875 -4.3526 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4591 -2.5868 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3
+ OpenBabel08191913453D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0552 -0.0629 -0.0547 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8352 -0.0629 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3419 -1.4013 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2811 -1.5091 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6647 -2.8141 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6280 -2.9432 2.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0471 -3.9792 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0704 -3.8697 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7073 -2.5489 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0911 -3.6367 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1176 -3.5356 -2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4741 -4.6622 -3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1243 -5.9180 -2.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4591 -5.0347 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4618 -1.4708 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1602 -2.5757 -2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2169 -4.5796 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6007 -6.7897 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O
+ OpenBabel08191913453D
+
+ 22 22 0 0 1 0 0 0 0 0999 V2000
+ 2.4860 0.3540 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2600 -0.1620 -0.2410 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.3080 -2.1400 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3640 -1.3140 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2920 0.2430 -0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.0840 0.7720 0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -2.3340 0.7160 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4926 -3.6441 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6097 -4.1195 -0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5830 -4.5180 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6151 1.2687 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2629 -0.2202 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8448 -2.2346 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0874 -1.5353 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2818 -1.7607 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4080 0.6228 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0849 0.7869 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2654 2.0479 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2185 0.3569 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4615 -5.5075 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 12 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C
+ OpenBabel08191913453D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0543 -0.0811 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3203 3.9453 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0228 5.2200 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2946 4.9456 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4518 3.4457 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1531 2.8746 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7195 1.5790 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6339 2.9843 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1436 5.9769 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7337 7.2897 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4732 7.5723 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6171 6.5478 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6712 8.4241 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6277 3.1209 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3635 0.7600 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7065 1.9176 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5334 3.4187 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4938 3.2918 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1198 5.7611 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1603 8.5894 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3575 6.7708 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2202 9.0172 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8589 9.0347 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5944 8.0188 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4
+ OpenBabel08191913453D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9850 0.0671 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4783 -1.2477 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2524 -1.2498 1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1720 -3.7018 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6787 -3.5383 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7853 -2.1967 -1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4703 -1.1032 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6013 0.2138 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0305 0.2896 -2.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1823 1.5707 -3.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6199 1.5717 -4.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9669 0.3404 -5.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8629 -0.8443 -4.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3825 -0.9438 -3.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2676 -2.1065 -3.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6180 -3.3425 -3.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4920 -4.4958 -3.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0077 -4.5930 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0987 -3.2515 -5.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2148 -2.0754 -5.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6283 0.8774 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5287 -4.6274 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5287 -2.8915 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3457 1.1056 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9389 2.4916 -3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7277 2.5091 -5.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3149 0.4115 -6.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7502 -5.3926 -3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9184 -5.5622 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3547 -4.1422 -5.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5661 -2.0163 -6.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O
+ OpenBabel08191913453D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9183 -0.0512 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4116 1.2995 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3191 2.0097 -0.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7667 1.7844 1.7939 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6470 -3.0257 6.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5316 -0.5897 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9672 -1.4534 5.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4607 -4.4908 7.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0197 -4.5462 8.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)ONC(=O)NC
+ OpenBabel08191913453D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9692 -0.0675 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4792 -0.2531 -1.3064 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3660 -1.4101 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7896 -1.5706 -2.8226 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7090 -2.3484 -0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4967 -3.4267 -0.9325 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9867 -3.6123 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7173 -4.6126 -2.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6315 -2.6410 -3.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7864 -1.4840 -3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7431 -4.1006 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9715 -2.7698 -4.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1053 -1.5143 -3.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3214 -0.5810 -3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5279 -1.5146 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=S1(=O)CCCO1
+ OpenBabel08191913453D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9133 0.0498 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4438 0.0498 0.0021 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9924 1.2022 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4171 0.7047 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2451 -0.8136 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9903 -1.2295 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9860 2.1518 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3958 1.3368 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8168 1.1980 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1014 0.8993 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1435 -1.0470 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1024 -1.3382 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc2c(n1C)ccc1c2cncc1
+ OpenBabel08191913453D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9607 -0.0488 -0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2257 0.7568 -1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7656 1.6660 -0.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1593 2.3671 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3460 1.8130 -2.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4296 0.0733 -3.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4370 2.2541 -4.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3052 3.2305 -4.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1333 3.8321 -3.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0998 3.4279 -2.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9730 4.0940 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8258 5.0900 -1.8463 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8224 5.4329 -3.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9911 4.8093 -4.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4507 -0.6078 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9807 -0.0488 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4093 0.2396 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1847 -0.9654 -3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4061 0.3690 -4.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1888 1.8125 -4.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3586 3.5473 -5.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9914 3.8419 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4805 6.1967 -3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9985 5.0826 -5.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C1=C(Cl)C(=O)OC1O)Br
+ OpenBabel08191913453D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9598 -0.0241 0.0883 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7398 -0.0241 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2465 -1.3339 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6220 -2.4521 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2197 -2.6007 -0.6672 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2463 -3.6045 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7433 -4.7504 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6328 -3.0800 1.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3905 -1.5523 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0963 -1.0701 2.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3931 0.1711 -1.7492 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0965 0.7914 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2639 -1.0282 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2824 -1.5333 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913453D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7851 -0.6773 -1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2683 0.0149 -2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2371 -1.8089 -2.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3306 -2.5987 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7790 -3.1446 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9447 -3.8378 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6039 -3.9974 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1280 -3.4796 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9932 -2.7795 -1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5238 -2.2891 -3.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6502 -0.9422 -3.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2180 -0.5308 -4.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6829 -1.4094 -5.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5747 -2.7583 -5.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9831 -3.1991 -4.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6949 -0.4900 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6921 -1.4882 -3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8034 -3.0155 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3167 -4.2552 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9411 -4.5236 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1047 -3.6176 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3093 0.5002 -4.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3493 -1.0658 -6.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1733 -3.4547 -5.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 -4.2296 -3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Sc1ccccc1
+ OpenBabel08191913453D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6470 0.0007 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2496 1.7074 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0354 2.1633 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6639 3.4052 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2964 4.2509 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4646 3.7582 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9147 2.5041 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1561 1.6251 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4949 3.6780 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6315 5.2670 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2387 4.3578 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2102 2.1663 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N(c1ccc2c(c1)cccc2)O
+ OpenBabel08191913453D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9615 0.0184 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4549 -1.3149 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2758 -1.3521 1.6551 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5937 -1.6663 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3135 -2.4727 -3.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6980 -4.0683 -5.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8586 -3.2785 -5.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1506 -2.5053 -4.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3533 -3.7629 0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6049 0.8080 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC
+ OpenBabel08191913453D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9323 -0.0669 -0.0306 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3023 -0.0669 -0.0306 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 7.5417 3.0080 3.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2449 3.8450 2.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8440 2.7314 4.8107 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0307 1.7634 5.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9349 -1.3511 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7269 -0.5680 4.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8555 1.1958 4.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1680 2.4944 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6182 3.2112 5.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6555 0.9688 5.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5731 2.2526 6.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2716 1.3641 4.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9609 -0.0324 -0.0861 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3309 -0.0324 -0.0861 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0659 -0.9043 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5745 -2.7576 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1413 -4.0444 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1568 -3.1539 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2194 -2.6719 2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6667 -1.3423 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0865 -0.4406 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5605 0.8885 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5442 1.3367 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1431 0.4601 3.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6893 -0.8733 3.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2563 -1.7380 4.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7864 -3.0662 4.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8007 -3.5146 3.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2732 -1.2531 5.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7070 0.0505 5.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1553 0.9075 4.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6361 2.2932 4.1619 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.5248 2.6880 4.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1385 -2.1103 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3637 -4.4011 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3433 -5.9065 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1092 -5.1380 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1351 1.5495 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8867 2.3464 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2112 -3.7253 5.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4605 -4.5251 3.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7140 -1.8944 6.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4873 0.4065 5.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 26 1 0 0 0 0
+M CHG 4 1 -1 2 1 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1
+ OpenBabel08191913453D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9482 0.0242 -0.0821 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3182 0.0242 -0.0821 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9313 0.5243 0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0532 -0.5754 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6696 -0.3136 -2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2810 -1.0006 -3.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2943 -1.9213 -3.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6630 -2.1054 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0486 -1.4708 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9951 -3.4085 -3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1582 -2.7986 -4.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3008 -3.1308 -5.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1239 -4.6061 -4.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9971 -4.2964 -3.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9095 0.4115 -2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9826 -0.8277 -4.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3301 -1.6644 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6691 -2.6858 -6.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3861 -4.3366 -6.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8892 -5.2890 -5.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6407 -4.7220 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 23 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC(=O)N
+ OpenBabel08191913453D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9185 -0.0478 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4119 0.5847 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9185 -0.2127 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4119 -1.6426 -2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1081 -1.6426 -2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6148 -1.0101 -3.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3455 -1.6819 -4.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2597 0.3787 -4.0259 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5619 -1.0544 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5619 0.5135 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6581 0.5847 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5619 0.2326 -3.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9885 -0.2127 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7685 -2.2039 -3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7685 -2.0878 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4648 -2.6492 -2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4648 -1.0812 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6733 0.9179 -3.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5997 0.8032 -4.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(NC)ccc2c1nccn2
+ OpenBabel08191913453D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9451 -0.0605 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4385 0.4479 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1368 -0.3514 -2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4153 -1.7449 -1.7592 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0448 -2.2340 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4849 0.1035 -3.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6917 1.4953 -3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7260 3.8118 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1651 4.2976 -2.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3762 3.5691 -3.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5885 -1.0562 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0151 -0.0605 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8656 -2.3726 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9219 -2.5693 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6446 -3.0467 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4126 -1.4422 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5950 -0.5693 -4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4267 1.8930 -4.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3577 4.4432 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3544 5.3159 -2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1
+ OpenBabel08191913453D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9261 0.0408 0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1970 0.0408 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9570 -0.8576 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9446 -1.6401 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7480 -2.3305 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4169 -2.5363 -2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3883 -1.7804 -3.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6405 -0.9814 -2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9570 0.9391 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2768 1.7431 1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0368 2.6415 2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6068 2.8492 4.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1441 4.0112 4.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2107 4.6563 4.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6262 4.3569 3.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0611 3.3200 2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9371 5.6769 5.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3888 5.3766 6.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6313 6.5145 7.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7815 7.7419 6.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3795 7.9585 5.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0034 6.9129 4.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0871 -1.7156 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6893 -2.7123 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9263 -3.2560 -3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0270 0.9391 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cnc2c(c1C)cccc2
+ OpenBabel08191913453D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0708 0.0525 -0.0472 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8508 0.0525 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4949 -1.0970 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8154 -1.1648 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8906 1.1915 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7411 2.5280 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9277 -0.0698 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9304 -2.0059 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0000 3.1005 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6889 2.3333 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1583 3.2735 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4579 1.0863 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9713 0.0428 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2422 0.0428 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0022 -0.9261 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5708 2.4877 3.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6290 2.2419 3.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5928 1.4541 4.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9025 1.5026 5.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8475 2.8038 3.7100 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0541 2.6402 4.9229 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CS(=O)(=O)OCCCCOS(=O)(=O)C
+ OpenBabel08191913453D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.5046 -3.5732 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3113 -0.7339 3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3113 -2.0373 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1046 -5.0120 6.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5313 -5.3279 5.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1046 -6.3155 5.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC[C@H]1CO1
+ OpenBabel08191913453D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ 1.1890 0.8384 4.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8394 1.7478 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 3.3928 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9771 3.3684 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2
+ OpenBabel08191913453D
+
+ 33 38 0 0 1 0 0 0 0 0999 V2000
+ -4.3870 0.6460 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 6 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl
+ OpenBabel08191913453D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=O)(OC)OC
+ OpenBabel08191913453D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9056 -0.0193 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5356 0.9386 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2559 3.6182 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2
+ OpenBabel08191913453D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl
+ OpenBabel08191913453D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cccc(c1)CCl
+ OpenBabel08191913453D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Nc1snc2c1cccc2)Nc1ccccc1
+ OpenBabel08191913453D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C
+ OpenBabel08191913453D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2
+ OpenBabel08191913453D
+
+ 90 92 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/c1cc(OC)ccc1OC
+ OpenBabel08191913453D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O
+ OpenBabel08191913453D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+n1ccc2c(c1)cnnc2
+ OpenBabel08191913453D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C=C/C
+ OpenBabel08191913453D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2
+ OpenBabel08191913453D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C
+ OpenBabel08191913453D
+
+ 40 39 0 0 0 0 0 0 0 0999 V2000
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+ 8.0524 1.9207 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6257 2.5765 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1337 3.6102 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5423 3.2092 5.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6690 3.7029 4.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6690 2.0553 4.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9456 3.3744 5.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)c1ccc2c(c1)cccc2
+ OpenBabel08191913453D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0565 0.0820 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5498 -0.1514 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1808 -1.1596 -1.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9170 0.8209 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2414 1.2915 -2.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5817 2.0256 -3.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6553 2.2717 -4.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3089 1.8067 -4.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0245 1.0920 -3.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6140 2.0805 -5.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2191 2.7403 -6.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0963 3.2031 -7.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0122 2.9472 -5.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6998 -0.6978 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6998 1.0262 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1265 0.0820 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9745 1.0743 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5716 2.4245 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0306 0.7567 -3.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6311 1.7617 -5.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9314 2.9128 -7.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3836 3.7393 -7.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0231 3.2758 -6.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(=O)c1ccccc1
+ OpenBabel08191913453D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0778 -0.0091 -0.0621 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8578 -0.0091 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3645 -1.4390 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0952 -1.7901 -1.1365 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9973 -2.4489 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9290 -3.3964 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3623 -4.5389 1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1410 -4.5927 2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2880 -3.5901 2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7394 -2.5050 1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2145 0.5525 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2145 0.4359 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9817 -3.2754 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9652 -5.4206 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8353 -5.3787 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2541 -3.6515 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0712 -1.6978 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0405 0.0721 -0.0562 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4105 0.0721 -0.0562 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0236 0.9460 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -0.9755 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8326 -2.3492 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6666 -3.2993 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8108 -2.8910 1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1220 -1.5451 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2447 -0.8259 2.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8904 0.7365 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2809 -0.5896 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6301 2.0064 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6451 2.8777 2.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9696 1.5526 2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1336 1.1216 3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3029 -0.1988 3.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3459 -1.2011 3.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1586 2.1042 3.7309 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 10.1584 1.7419 4.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9968 3.4247 3.4037 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9464 -2.6704 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4325 -4.3403 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4347 -3.6157 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7661 2.1989 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2902 4.0384 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2601 3.7101 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1874 -0.4874 4.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4802 -2.2159 3.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 22 1 0 0 0 0
+M CHG 4 1 -1 2 1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl
+ OpenBabel08191913453D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0361 0.0677 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3070 0.0677 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0670 1.2952 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4274 1.2952 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1874 0.0677 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4583 0.0677 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4774 -1.0790 0.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3174 2.7327 -0.9681 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3070 2.5227 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2837 2.0857 -2.2761 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2837 3.1356 0.4344 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8420 -0.7964 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9774 -1.8866 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0024 3.2811 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1c(O)nnc2O
+ OpenBabel08191913453D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9928 -0.0837 -0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2578 0.2646 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6231 1.2955 1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0871 1.6526 3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4413 1.2466 3.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7272 0.0139 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8369 -0.4759 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1106 -1.7114 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2490 -2.2598 -0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1971 -2.3666 1.3395 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0059 -1.8707 2.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7852 -0.7015 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6898 -0.2140 3.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4828 -0.3254 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0128 -0.0837 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4789 1.8669 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3670 2.2156 3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1937 1.8477 3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4570 -3.1493 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4922 -0.7547 4.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)Nc1snc2c1cc(C)cc2
+ OpenBabel08191913453D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0649 0.0237 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5582 1.1063 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0649 2.4608 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2390 3.3738 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5101 2.7147 0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4654 1.6587 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3591 0.3950 0.4366 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3478 -0.3220 0.9308 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1309 0.4856 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5477 1.7815 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1685 2.8467 2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2940 2.6120 2.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9555 3.7607 3.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8491 1.3731 3.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2960 0.3138 2.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7082 0.2152 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7082 -0.9297 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1349 0.0237 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5118 1.1063 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9149 0.9149 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8501 3.6236 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7517 3.8314 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2341 4.5234 3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2698 4.1645 4.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8283 3.4030 4.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7468 1.2326 3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7492 -0.6526 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N
+ OpenBabel08191913453D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0736 0.0671 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6003 -0.9248 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1070 -0.6222 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1070 -0.6222 -2.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1070 -0.6222 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1070 -0.6222 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1070 -0.6222 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1070 -0.6222 -2.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1070 -0.6222 -2.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0736 0.0671 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9570 -1.8853 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4697 -0.9248 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 18 30 1 0 0 0 0
+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N
+ OpenBabel08191913453D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0418 2.7801 0.0357 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9386 2.8757 -1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9043 2.8498 1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9282 4.0777 0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0377 -1.1773 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2782 -2.4939 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1845 -2.6736 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4922 -3.8649 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8889 -4.9168 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9895 -4.7193 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6747 -3.5180 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0831 -3.2768 -1.9705 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6221 -3.4382 -3.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC
+ OpenBabel08191913453D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)Oc1ccccc1OC(C)C)C
+ OpenBabel08191913453D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.1858 1.4071 3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1449 5.4517 4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-]
+ OpenBabel08191913453D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ -1.1526 -3.9093 4.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5809 -3.8634 3.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6403 -4.7691 2.7349 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C
+ OpenBabel08191913453D
+
+ 39 40 0 0 1 0 0 0 0 0999 V2000
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+ -0.1014 -3.5673 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4797 -1.7351 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9919 -0.5649 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(c1ccccc1)C
+ OpenBabel08191913453D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9972 0.0633 0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2233 0.0633 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1983 -1.4875 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4669 -2.8255 -2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6984 -2.8141 -3.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4489 -1.5103 -3.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4033 -0.6987 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1429 -3.4000 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3243 -0.9766 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9176 0.1212 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7600 0.2996 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C
+ OpenBabel08191913453D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9879 0.0444 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4979 -1.1749 0.7476 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9721 -1.1749 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4788 -1.1345 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC
+ OpenBabel08191913453D
+
+ 49 49 0 0 1 0 0 0 0 0999 V2000
+ -0.9212 -3.5501 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0710 -2.5948 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6261 -2.8572 1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5307 -2.6423 2.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1740 -0.8760 4.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3807 1.4593 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3807 1.5617 4.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl
+ OpenBabel08191913453D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
+ OpenBabel08191913453D
+
+ 47 46 0 0 0 0 0 0 0 0999 V2000
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+ 26 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1
+ OpenBabel08191913463D
+
+ 29 33 0 0 0 0 0 0 0 0999 V2000
+ 3.4590 -0.0470 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7140 1.2190 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6600 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6600 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4020 1.2540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6530 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2740 -3.3517 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4489 -2.1200 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0118 2.1802 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0322 -0.6079 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4124 -0.8011 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1032 -0.1713 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3777 0.4680 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0125 0.5844 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6232 -0.1579 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3250 -0.6874 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7029 -0.6606 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.4161 -0.1423 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6952 0.3840 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3122 0.3823 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.7641 -0.1385 -0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5534 -0.9048 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9325 -1.5067 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8804 0.8837 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4725 1.1505 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7957 -1.1112 -2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2373 -1.0414 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2212 0.7913 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7728 0.7948 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2718 0.2502 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2763 -0.5244 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9186 -0.0311 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4453 -0.8042 1.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1096 -0.2441 2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4168 -1.0068 3.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2709 1.0077 4.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9347 1.7326 3.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5842 -2.7564 9.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6507 -3.6389 9.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7328 -2.4692 10.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6551 -1.5613 9.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4368 -0.9585 8.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4083 -0.0364 8.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2087 0.5208 6.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1136 -2.5425 5.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5089 -3.2040 4.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2025 -2.0543 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7349 1.4946 5.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1302 2.7841 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4436 1.4184 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4689 -2.3263 7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8931 -2.9289 11.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3245 -4.1858 4.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4993 -0.6084 10.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[Si](O[Si](C)(C)C)(C)C
+ OpenBabel08191913463D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9118 0.0418 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2718 -3.4228 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5815 -1.7169 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9382 -1.1523 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9382 -1.2752 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCC(=O)N
+ OpenBabel08191913463D
+
+ 57 56 0 0 0 0 0 0 0 0999 V2000
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+ -2.9786 -5.6466 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1286 -8.0877 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1OC(Nc2nc3c(n2C)ccc2c3nc(C)cn2)C(C(C1O)O)O
+ OpenBabel08191913463D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
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+ -1.2717 -1.1399 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[Si](CC)(Cl)Cl
+ OpenBabel08191913463D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0681 -0.0611 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5614 0.2649 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1848 1.9523 1.8662 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5614 3.2386 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9586 3.2386 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4748 2.4091 3.8217 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3148 1.9523 1.8662 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7114 0.6749 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7115 -1.0266 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1381 -0.0611 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5086 0.2649 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9181 -0.4711 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9181 4.2041 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9181 3.0091 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3152 3.4681 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3152 3.9746 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3152 2.2731 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 16 1 0 0 0 0
+ 5 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6086 0.0146 -0.0510 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5940 1.6319 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0914 3.0483 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4569 3.3533 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9062 4.6433 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9850 5.6912 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9701 1.1092 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9333 1.1480 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1685 2.5544 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9563 4.8485 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3304 6.7036 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9217 6.2301 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1496 3.9094 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C
+ OpenBabel08191913463D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3
+ OpenBabel08191913463D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
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+ -0.0541 3.1832 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2783 2.9931 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6919 1.8697 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6842 3.8771 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5395 4.7389 1.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2475 3.9698 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8556 5.0342 2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7110 5.8961 2.6207 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C
+ OpenBabel08191913463D
+
+ 89 95 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC
+ OpenBabel08191913463D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCCCCC2C(CCCC1)O2
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 12 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCc1ccc(cc1)N(C)C
+ OpenBabel08191913463D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ -3.7547 4.3668 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1096 4.5469 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC
+ OpenBabel08191913463D
+
+ 65 68 0 0 0 0 0 0 0 0999 V2000
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+ 33 65 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0736 0.0450 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9433 -3.8450 -2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2214 -5.1546 -3.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6084 -6.3473 -4.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2652 -7.5337 -3.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8648 -6.2733 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7170 0.0569 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6333 -2.6124 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4803 -4.2598 -4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1872 -6.3861 -5.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5713 -8.4730 -4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6907 -1.2131 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7085 -5.7603 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cc(O)c2c(n1)c(O)ccc2
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0909 -0.0315 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3809 0.0129 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0164 0.0526 -2.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1391 0.0129 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7832 0.7958 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1036 0.8433 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7470 1.7054 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8257 0.0924 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1788 -0.7631 -2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7884 -0.7765 -2.0503 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9228 -1.5478 -2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2908 -2.5883 -3.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2038 -1.3531 -3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8300 -0.3443 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2159 0.1041 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0909 -0.0315 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2187 1.4139 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2015 2.2751 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8285 -3.1659 -4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7713 -1.9803 -3.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7461 0.0849 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7832 0.4298 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCN1C
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -1.4620 -1.2180 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3940 -0.6270 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9930 -1.2510 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9470 -0.1000 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1040 1.1700 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2640 0.6940 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3940 1.6220 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1460 -1.7101 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1320 -2.0221 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7791 -0.1201 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3477 -0.1524 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3188 1.6865 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3009 1.8668 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3704 2.1814 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3287 2.2923 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3096 1.0712 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 7 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9873 2.4358 0.0512 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.3982 3.5111 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3568 2.4048 0.0671 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.8695 -2.5341 0.0473 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.2265 -3.5780 0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2388 -2.5727 0.0624 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9463 0.0738 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 13 1 0 0 0 0
+M CHG 4 8 1 10 -1 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(O)(C)C
+ OpenBabel08191913463D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0369 -0.0073 -0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2979 -0.0073 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8179 -0.0073 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2912 0.9867 -0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3245 0.2920 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3245 -1.3707 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9579 0.7898 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9679 -0.4570 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3945 0.2920 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9679 1.2518 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9679 -2.1197 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9679 -1.5814 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3945 -1.3707 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 4 7 1 0 0 0 0
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+ 6 11 1 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C[C@H](N)C)C
+ OpenBabel08191913463D
+
+ 22 21 0 0 1 0 0 0 0 0999 V2000
+ -1.0879 -4.2760 2.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5946 -4.1047 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0879 -2.7868 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4321 -2.7868 0.4095 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9221 -2.3039 -0.8895 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9388 -4.1998 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0879 -5.2512 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0179 -4.2760 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4446 -5.2037 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4446 -3.4690 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6646 -4.1047 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4446 -2.6662 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4446 -1.9798 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7888 -2.1437 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9007 -2.5571 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8251 -1.2892 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0088 -4.1998 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5821 -4.5514 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5821 -4.8429 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4446 -6.1789 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4446 -5.1306 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0179 -5.2512 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCc1c[nH]cn1
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9832 -0.0656 0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4932 -0.9222 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9999 -2.3407 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4932 -2.8736 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0119 -2.1305 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2073 -3.0097 2.5934 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1770 -4.2528 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5932 -4.2148 0.9002 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6432 -0.4232 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0032 -0.0656 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5768 -0.9222 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8499 -0.5471 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6432 -2.9641 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0699 -2.3407 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1615 -1.0747 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5800 -2.7847 3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(NC(=O)CCC(=O)O)C
+ OpenBabel08191913463D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)cccc2O
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 86 91 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CCCN(C(=O)OCC)N=O
+ OpenBabel08191913463D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(C(=O)C(O)O)C
+ OpenBabel08191913463D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(COC(=O)C=C)O
+ OpenBabel08191913463D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
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+ -0.0038 2.0391 5.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2374 3.0850 7.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4143 5.7527 5.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)Nc1ccc2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ -3.8295 0.9838 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3306 -1.8688 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.7820 -2.2599 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1341 -4.2456 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9118 -5.8595 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3532 -5.3627 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC
+ OpenBabel08191913463D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9986 -0.0153 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0715 -0.4970 3.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O
+ OpenBabel08191913463D
+
+ 49 50 0 0 1 0 0 0 0 0999 V2000
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+ -2.9269 2.6982 -3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C
+ OpenBabel08191913463D
+
+ 37 37 0 0 1 0 0 0 0 0999 V2000
+ 6.8708 3.7398 -2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C
+ OpenBabel08191913463D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC
+ OpenBabel08191913463D
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+ 24 25 1 0 0 0 0
+ 25 42 1 0 0 0 0
+ 25 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1OC)CC1CO1
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0061 -0.0475 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5328 -1.2449 -0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8758 -1.5504 -1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1338 -1.9374 -2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3328 -2.4219 -3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5457 -2.2121 -4.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4817 -1.7649 -3.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1249 -1.3964 -2.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1007 -0.8457 -1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7388 -0.4626 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6289 -3.2407 -4.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0572 -4.4770 -4.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2830 -4.7239 -2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7825 -4.4202 -2.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6494 0.0128 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6494 0.7944 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0761 -0.0475 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1724 -1.8755 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7833 -2.3829 -5.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5069 -1.7011 -3.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9775 0.2880 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3696 -1.3153 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5968 -0.0718 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4900 -2.6502 -5.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1433 -3.5375 -5.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2915 -4.9911 -4.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3426 -5.5093 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4218 -3.9983 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0129 0.0762 0.0635 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7929 0.0762 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4731 -0.9788 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7131 -2.1576 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0783 -2.6537 2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3025 -4.0046 3.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4236 -2.0160 3.1310 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3444 -2.8294 0.3037 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2531 -0.9788 0.5878 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6979 1.4799 -0.6342 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7625 1.1362 -0.4634 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6675 2.5399 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8570 2.3953 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5199 3.6175 -2.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9486 4.8067 -2.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7422 4.8714 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0941 3.7289 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7538 3.8238 -0.4209 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.2191 4.9189 -0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1020 2.6886 -0.0167 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 8.2400 1.4454 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5560 3.5752 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4054 5.6731 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2963 5.8254 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 20 1 0 0 0 0
+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9589 -0.0809 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4522 -0.9168 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2784 -1.9335 -0.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8194 -0.5369 -2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0766 -0.2030 -2.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3762 0.2405 -4.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3268 0.6019 -5.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1020 0.2800 -4.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1717 -0.4368 -3.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0339 0.6819 -5.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0709 2.1463 -5.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0092 3.0938 -6.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6128 1.3442 -6.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3129 4.4014 -6.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5778 4.8193 -5.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4203 3.3292 -5.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5876 3.1435 -4.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9514 6.0524 -5.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0841 7.0630 -6.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1947 6.7019 -6.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5712 5.4229 -6.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6022 -0.4962 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6022 0.9230 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0289 -0.0809 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8461 -0.2678 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3916 0.2983 -4.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1240 -0.9059 -3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8780 0.2466 -6.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9624 0.3343 -5.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9330 6.3077 -5.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3900 8.0883 -6.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8692 7.4560 -7.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5495 5.1602 -7.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1
+ OpenBabel08191913463D
+
+ 47 50 0 0 1 0 0 0 0 0999 V2000
+ 0.9396 -0.0655 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2105 -0.0655 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9455 0.6055 1.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5585 0.4395 2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3579 1.8292 3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3487 2.2067 3.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5333 2.6444 2.9012 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9732 2.7394 1.4981 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1307 1.3994 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2676 3.4728 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8078 3.5564 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9951 4.2406 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6334 4.8393 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0930 4.7567 2.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9038 4.0691 2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3434 3.9763 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2168 3.2945 3.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9705 -0.7593 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7673 -1.9089 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8647 -2.8963 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0279 -3.4836 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1606 -2.3977 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0679 -1.3144 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6528 -0.1253 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3376 -0.0774 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2271 3.3154 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8657 0.9370 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4272 1.4353 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5389 4.0822 4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4743 2.5592 4.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6010 -0.0308 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3987 -2.3483 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3687 -1.5338 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2176 -2.3990 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4390 -3.6745 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3990 -4.2224 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6364 -3.9435 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5193 -1.9657 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5637 -2.8283 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4703 -0.5261 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6709 -1.7364 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9264 0.0655 0.0170 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2564 0.0655 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9467 -1.1325 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3251 -1.1406 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0297 0.0646 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4868 0.3455 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6928 1.7224 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3377 2.3859 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3255 1.2660 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9469 1.2639 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1580 3.2947 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9743 2.2333 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0610 1.3776 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8666 0.0090 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5890 -0.5113 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2954 1.8725 -0.0150 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4086 -2.0573 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8548 -2.0703 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2244 2.9919 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4109 2.1899 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1834 3.7356 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8992 4.0661 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2647 2.7222 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1277 3.2922 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7101 -0.6492 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4428 -1.5713 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9833 -0.0985 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2483 -1.3431 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6207 -2.1832 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0521 -3.3457 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1365 -3.7012 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5122 -2.8440 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8033 -1.6607 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6475 -3.2254 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0685 -2.4216 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1353 -2.8213 -3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8028 -4.0104 -2.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4102 -4.8119 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3221 -4.4361 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8969 -5.2512 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8534 -4.8992 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4733 0.7651 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0033 -0.0985 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4468 -1.9144 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2466 -3.9837 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0827 -1.0061 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5653 -1.5012 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4539 -2.2116 -3.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6352 -4.3005 -3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9313 -5.7254 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4139 -6.1665 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5618 -5.5410 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
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+ 27 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
+ OpenBabel08191913463D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9857 -0.0789 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 9 1 11 -1 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCOS(=O)(=O)C
+ OpenBabel08191913463D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1C)N
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cnc2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+ 0.0153 1.0982 3.3154 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0182 0.3408 3.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4595 -0.6439 2.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7824 -0.7745 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5264 -1.4354 3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCCCC1SCC2C1NC(=O)N2
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ -3.2371 0.8289 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2371 0.8289 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2371 0.8289 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2371 0.8289 -1.4275 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2371 0.8289 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2371 0.8289 -1.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5671 -1.2038 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5671 -1.3112 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7871 0.6763 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3604 1.1260 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5671 2.4746 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1404 1.4678 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3604 1.3860 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3604 -0.1780 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 16 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)OOC(C)(C)C
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 2.3204 0.0836 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0961 0.1680 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3551 2.2027 -3.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3054 2.7347 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6509 2.0024 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0304 -0.5780 1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8237 -1.2983 2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3437 -1.2983 2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2471 -0.6377 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6737 -1.1805 4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6737 0.3701 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6737 -3.1950 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6737 -3.2728 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2471 -2.7300 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7004 -1.7634 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7004 -0.2905 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7004 -1.8411 2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)C1(CCNCC1)c1ccccc1
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0523 -0.0814 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5456 -1.2956 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1850 -2.1541 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9128 -1.4830 -2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1096 -0.7614 -3.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4632 -1.4326 -2.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3663 -2.8410 -3.3922 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4762 -3.5492 -2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9296 -2.9747 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5896 -1.1436 -2.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6956 -0.1181 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2049 0.2467 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8081 -1.3865 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1490 -0.9268 -3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2925 -3.2675 -3.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4356 -4.5784 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8547 -3.4556 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N
+ OpenBabel08191913463D
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
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+ -0.9601 -2.6082 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4668 -2.8684 -2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9601 -4.2190 -2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7860 -5.1294 -3.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3067 -5.6028 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9261 -5.8052 1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0789 -3.2734 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1615 -1.3758 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6687 -1.2916 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9811 -0.3743 0.8837 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2017 -3.8582 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4915 -7.5752 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1145 -0.9279 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0564 -2.2637 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9925 -0.3178 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5561 -0.7210 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5347 -2.8123 -7.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2768 -3.0431 -3.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2768 -3.6001 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9486 0.0368 -0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2195 0.0368 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2418 1.2354 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1
+ OpenBabel08191913463D
+
+ 48 52 0 0 0 0 0 0 0 0999 V2000
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+ -0.9816 1.2137 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7795 1.3079 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1cnc2c1ccc1c2cccn1
+ OpenBabel08191913463D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0818 0.0512 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5918 1.4116 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5442 1.7747 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6172 3.1713 0.9351 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4457 3.6865 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5281 2.8673 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9071 4.1006 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1997 5.1790 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9622 5.0401 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2553 6.1697 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7649 7.4238 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9834 7.5703 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7252 -0.2773 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7252 -0.6107 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2813 1.0984 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1475 2.0691 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8390 4.2716 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6818 6.0621 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2205 8.2906 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3695 8.5506 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913463D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3893 -0.6778 1.2675 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8433 0.0835 2.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9290 -2.1106 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5178 -2.3687 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6419 -2.9035 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3206 -3.1131 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1417 -2.7938 2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7121 -2.2714 3.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0522 -2.0619 2.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9929 -1.5446 3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7240 0.0074 4.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7499 -0.5611 5.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9084 -1.6181 6.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0334 -2.1100 5.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3064 -0.4929 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2794 1.0216 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3129 -3.0467 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3523 -3.5249 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1711 -2.9541 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3437 -2.0276 4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3768 0.8232 4.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4230 -0.1836 6.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9372 -2.0551 7.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3854 -2.9259 5.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9920 2.5233 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8486 2.8058 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5400 3.9978 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3713 4.9509 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5066 4.6509 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8276 3.4467 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0357 6.1231 -0.1609 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.8878 6.9419 0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8763 6.3995 -1.2067 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.8789 -2.4805 -0.0198 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.2665 -3.5427 -0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2489 -2.4795 -0.0247 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.0004 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 14 1 16 -1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C
+ OpenBabel08191913463D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 0.9420 0.0738 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2618 -0.7552 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4070 0.7258 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0120 0.0738 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8082 -0.7552 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7968 -1.4072 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0292 -0.5619 0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3862 -0.4265 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7279 0.2651 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2709 0.7568 -1.2799 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0530 0.4935 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0670 0.0109 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7214 -0.6837 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4078 -0.9016 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5179 0.2587 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4550 1.4095 -2.3095 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8514 2.8137 -2.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8783 0.6745 -3.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1534 1.5273 -2.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5017 -1.0641 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1776 -1.4276 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7014 1.3123 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7390 -0.1726 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1409 -0.1881 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3755 2.0334 -3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCN1[C@H](O)[C@H](N(C1=O)CO)O
+ OpenBabel08191913463D
+
+ 22 22 0 0 1 0 0 0 0 0999 V2000
+ 1.0329 -0.0338 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5596 -1.0409 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0496 -0.7713 -2.1535 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4844 0.5856 -2.7598 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0306 1.7071 -2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8985 0.5192 -4.1954 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0951 -0.9520 -4.6174 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1912 -1.7721 -3.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3552 -3.0289 -3.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1750 -1.4689 -5.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0281 -1.1655 -6.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5315 1.4288 -5.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0329 -0.0338 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9163 -1.9960 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5104 -1.0409 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5504 0.6749 -2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0326 1.6858 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1397 0.7780 -4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0009 -1.0132 -6.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3138 -2.5296 -5.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7999 -1.5914 -6.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5107 1.2297 -5.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9898 -0.0919 -0.0380 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3598 -0.0919 -0.0380 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9729 -0.7423 -0.8775 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0948 0.6877 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2537 1.3752 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0579 1.6968 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6351 1.6962 3.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4494 1.0594 3.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6704 0.6011 2.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9864 0.8556 4.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8075 1.9557 5.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6993 1.6333 6.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4251 0.4290 7.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5548 -0.6090 6.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7907 -0.3788 5.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4403 -1.9911 6.9618 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.2299 -2.2065 8.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5687 -3.0385 6.0880 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0174 0.2230 8.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5170 1.6391 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0796 1.9587 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1906 2.1686 3.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7131 0.1706 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7559 2.9585 5.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8502 2.4200 7.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8169 -1.2017 4.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8164 -0.7009 9.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 19 27 1 0 0 0 0
+M CHG 4 1 -1 2 1 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1c(N)cccc1N
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0792 0.0388 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3692 0.6869 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0046 1.2670 2.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1508 0.6869 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8390 -0.5461 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2139 -1.6843 0.5614 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2778 -0.4866 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9424 0.6860 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2727 1.8611 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8413 1.9240 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2160 3.0418 1.6947 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0792 0.0388 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1945 -1.7190 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7505 -2.5285 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8385 -1.3772 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0119 0.6930 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8394 2.7518 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1972 3.0605 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7510 3.8878 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 4 10 2 0 0 0 0
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+ 8 9 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 18 1 0 0 0 0
+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9829 0.0357 0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2729 -0.3660 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8496 -1.1704 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5009 -1.6253 2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9907 -1.3329 3.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0236 -0.3092 3.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6627 0.1011 2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2663 0.3181 4.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1102 1.3361 4.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3093 1.9546 6.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1726 3.0596 6.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3558 3.6468 7.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7033 3.1851 8.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8451 2.1315 8.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6088 1.4816 7.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2268 0.4476 7.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3971 -0.1536 6.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2503 -1.3498 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3842 -2.0328 4.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7397 -3.3729 4.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4180 -3.8383 5.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5879 -3.0263 7.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9493 -1.8048 7.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9829 0.0357 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2169 -1.4427 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3970 -2.2022 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4888 0.7761 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6299 1.6608 4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6815 3.4354 5.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0172 4.4841 7.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8822 3.6720 9.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3527 1.7990 9.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7579 0.1048 8.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4874 -4.0456 4.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8151 -4.8319 5.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2071 -3.3435 7.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9900 -1.2090 8.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)Br
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 4.2960 -0.0330 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7920 0.0080 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0810 1.2140 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6800 1.2100 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0060 0.0030 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6860 -1.2010 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0740 -1.1810 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8960 -0.0030 0.0140 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7266 0.4748 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6030 0.4482 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6254 -1.0510 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6103 2.1432 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1371 2.1320 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1537 -2.1284 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 -2.1091 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CN1CC(OC1=O)C)O
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9029 0.0233 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3962 -1.2217 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9029 -2.4588 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4129 -2.4511 1.3942 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1732 -3.6659 2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1154 -3.2599 3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9512 -1.7448 3.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0207 -1.2309 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4220 -0.0347 2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2961 -4.0394 4.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0238 -1.2217 -0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5463 0.0289 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5463 0.8942 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9729 0.0233 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7529 -1.2273 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5462 -3.3352 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9729 -2.4588 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0812 -4.5928 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9933 -3.8047 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9850 -3.4575 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1834 -3.7061 4.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3820 -5.0827 4.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4501 -3.8783 5.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3571 -1.2164 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNS(=O)(=O)c1ccccc1C
+ OpenBabel08191913463D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0916 0.0113 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5849 0.6890 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0749 -0.0409 -2.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4883 0.7437 -3.8646 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9984 2.1859 -3.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9984 -0.0162 -5.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3217 0.7437 -3.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9861 -0.3429 -4.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3812 -0.3453 -4.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0863 0.7316 -3.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3896 1.8212 -3.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0023 1.8562 -3.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2753 3.0650 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7349 -0.9970 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7350 0.5426 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1616 0.0113 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4851 0.6890 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9416 1.6973 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0949 -0.0409 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4408 -1.1855 -4.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9073 -1.1856 -4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1563 0.7238 -3.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9368 2.6616 -3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6412 2.7807 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6817 3.4848 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9849 3.7911 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1N=Nc1ccccc1)cccc2
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 3.4330 -0.6400 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1190 -0.2260 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8600 1.1710 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5930 1.6520 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5140 0.7680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2780 -0.6380 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0640 -1.1370 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3243 -2.5836 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5199 -3.0138 0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7801 -4.4604 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7051 -4.9971 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0388 -6.3453 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3208 -7.1577 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3768 -6.5722 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0866 -5.2340 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4080 -1.5000 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6860 -0.9940 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.3970 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8470 1.2540 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6539 -1.6357 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1849 0.0492 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6812 1.8560 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4272 2.7090 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1288 -4.4426 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9351 -6.7335 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4699 -8.2172 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8564 -7.1645 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2947 -4.8115 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2616 -2.5595 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5210 -1.6631 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9056 0.7803 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0228 2.3094 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 21 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 31 1 0 0 0 0
+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)cccn2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -3.2680 0.3340 -0.0430 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5550 -0.0500 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1980 -1.3960 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1270 -1.7210 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1230 -0.7190 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7450 0.6460 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6530 0.9580 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7750 1.6200 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0720 1.1840 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3740 -0.2060 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4320 -1.1180 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9474 -2.1596 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4164 -2.7510 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9802 1.9766 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5467 2.6645 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8674 1.8983 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3963 -0.5158 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1
+ OpenBabel08191913463D
+
+ 29 31 0 0 1 0 0 0 0 0999 V2000
+ 0.9346 0.0156 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4279 -0.2140 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3028 -1.2214 -1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7709 0.6972 -2.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2976 0.4827 -3.6958 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.8043 -0.8572 -4.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2239 -1.9787 -3.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5328 -3.2634 -4.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4251 -3.3314 -5.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0148 -2.2103 -5.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8579 -2.5702 -6.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8674 -3.9964 -6.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2224 0.4827 -3.6958 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.9876 -0.5402 -4.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9874 0.9370 -4.9406 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5779 -0.7659 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6543 1.2642 -4.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4560 -1.8662 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0892 -4.1435 -3.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1742 -0.0815 -5.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2225 0.7637 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7356 -1.4576 -5.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8793 -0.9902 -4.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)C=C
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0865 0.0493 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5799 0.8808 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5799 -1.1408 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8401 -1.1408 -2.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5501 -0.6302 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9147 -0.1732 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0701 -0.6302 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7503 -1.1194 -2.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7299 -0.9549 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7299 0.4682 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4901 0.8808 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1565 0.2857 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9365 -1.5597 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9365 -1.7261 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6051 -0.2454 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8203 -1.1194 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2153 -1.5041 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0933 0.0276 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5602 2.8752 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2221 3.6749 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0189 4.0339 -2.9303 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7734 3.9289 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6486 3.6689 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7481 2.7903 3.1974 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2918 4.6139 -0.9932 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9932 1.3554 3.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4866 2.7332 3.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7366 0.9357 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4834 -0.0768 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4575 3.8768 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8432 2.9779 4.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8432 3.4584 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)oc(=O)cc2C
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+ 0.2278 1.1521 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0425 3.4102 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1407 3.5819 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5385 2.5155 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8297 1.2991 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6333 2.6885 1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3094 3.8980 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3022 4.0602 2.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9055 4.9479 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8492 4.7992 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4296 5.9463 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9378 -0.0774 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1611 4.3442 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1248 0.4907 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4385 5.8756 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2402 6.2034 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1684 6.7946 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5847 5.6484 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 49 53 0 0 0 0 0 0 0 0999 V2000
+ 1.0522 0.0145 0.0840 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4222 0.0145 0.0840 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0856 1.2007 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1802 0.0775 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4921 -1.1682 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6476 5.6986 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 49 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.1720 0.1140 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0320 0.8980 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7080 -1.3490 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0322 1.9168 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc(cc1)Sc1ccccc1
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.4650 0.8851 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7467 2.5847 4.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1088 3.4243 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7384 1.9554 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2088 3.2320 4.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1CCOCCOCCOCC1
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.6110 -1.9100 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8490 2.3500 -0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9100 1.6110 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4590 0.4400 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1c2ccccc2cc2c1cccc2
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0688 -0.0725 -0.0019 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3855 0.5625 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4339 -3.1942 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3570 -5.5268 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5388 -5.9848 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3795 0.3700 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5888 -0.0740 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3668 -2.3941 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9381 -4.2707 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ 3.0326 0.1322 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)NCCCN(C)C
+ OpenBabel08191913463D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0766 -0.0423 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1236 1.0380 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7590 2.0472 0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8586 -0.1294 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4908 -2.5227 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9852 -1.8198 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8786 -0.1294 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3821 -1.4627 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0716 -1.1174 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9558 -3.3724 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2323 -2.3568 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2437 -3.6405 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5202 -1.9277 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3206 -2.4020 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0441 -3.4177 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0441 -4.1148 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5202 -0.9701 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9332 -1.6405 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2437 -1.9857 -3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2c1c(N)c1c(n2)cccc1
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9731 -0.0528 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2381 -0.6710 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0576 -0.8593 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6775 -1.9099 2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9336 -1.4278 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3661 -1.7044 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6238 -1.2220 -1.4125 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4709 -2.4180 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2163 -2.9011 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7851 -2.6253 1.9986 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3894 -3.6588 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8190 -3.9347 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1441 -3.4972 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9838 -2.7464 -1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4631 0.3762 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9931 -0.0528 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5437 0.1659 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3002 -0.6189 4.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7094 -1.9411 4.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2266 -0.6727 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9591 -1.4365 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9445 -4.0185 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7119 -4.5114 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5285 -3.7452 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4728 -2.4134 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0633 -0.0491 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6804 -2.2910 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6206 -2.6574 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9736 -1.2918 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1549 -0.4330 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9897 -1.5756 3.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4935 -3.4475 3.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1285 -1.0295 4.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6494 1.0985 3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0077 -1.8868 5.0775 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3070 0.0006 0.0104 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C
+ OpenBabel08191913463D
+
+ 78 81 0 0 0 0 0 0 0 0999 V2000
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+ 48 78 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc(c1)Cl
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1c2ccccc2cc2c1c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O
+ OpenBabel08191913463D
+
+ 58 61 0 0 0 0 0 0 0 0999 V2000
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+ 2.4556 -6.3088 -6.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 39 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1O)c1ccc(c(c1)O)N
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.7240 -1.3950 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4890 -0.7250 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7180 -1.3950 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8880 -0.6790 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9180 0.6960 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7110 1.3690 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4730 0.6730 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2368 1.4515 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1586 1.2915 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3651 1.9447 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6767 2.8160 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7381 3.0060 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5477 2.3210 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1008 3.8962 -2.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8569 3.5803 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7409 -2.4647 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8153 -1.2123 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6989 2.4389 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9252 0.6305 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0593 1.7801 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8568 2.4613 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9823 4.3649 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0187 4.2617 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5512 3.4533 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9926 0.0799 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3892 -1.5796 -0.3382 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8994 -2.5725 0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1412 -1.5795 -0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4859 -3.3398 -2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2066 -4.6766 -1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1284 -5.2057 -1.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4848 -3.7469 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9970 -5.8387 -2.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3369 -4.8298 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6697 -4.4572 -3.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9886 -3.6364 -4.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1029 -2.9711 -5.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7953 -3.3407 -5.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4225 -4.2358 -4.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2756 -7.0247 -3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0235 -6.9244 -4.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4376 -8.1261 -4.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4010 -3.3535 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5074 -3.4850 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8979 -6.1746 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3925 -4.7624 -2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0192 -3.5487 -4.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3929 -2.1851 -6.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0516 -2.9269 -5.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1646 -6.0202 -4.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3771 -8.2147 -6.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4888 -9.9252 -4.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9810 -10.0136 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0463 -8.0654 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCS
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0694 0.0123 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5794 -1.3638 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0861 -2.2225 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4827 -1.5507 2.4805 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7294 0.3909 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0894 0.0123 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4906 -1.3638 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9361 -1.7609 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7294 -3.2242 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1561 -2.2225 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9361 -0.2776 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C
+ OpenBabel08191913463D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0553 0.0771 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5653 -0.7226 1.1635 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2798 -0.0995 2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0521 -0.4458 3.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1237 -0.1298 4.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0922 0.7216 4.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2224 1.0774 2.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2862 0.6974 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9825 1.2579 5.1370 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9038 2.0757 4.8247 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7941 2.6120 5.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1450 2.7214 5.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8509 3.5713 6.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4109 3.9496 7.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0806 3.7523 7.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2965 3.0445 7.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3035 4.5504 8.6507 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7279 4.7443 8.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4996 5.2638 9.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2779 4.3237 6.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7716 4.9572 9.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9204 -2.1453 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4138 -2.9722 2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6986 1.0817 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6986 -0.3454 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8521 -0.9102 3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1512 -0.6143 5.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0655 1.6602 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3688 1.0468 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6125 2.2097 4.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8076 3.9327 6.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6438 4.1548 8.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2756 2.8401 7.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7711 4.8615 6.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1247 3.2735 6.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3250 4.5398 6.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3603 4.1045 10.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0067 5.6925 9.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5605 5.3708 10.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7704 -2.5497 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6562 -2.9722 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7704 -3.9768 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[n+]1c2ccccc2nc2c1cccc2
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9635 0.0897 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4735 -0.8416 -1.0013 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.0891 -0.4162 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4081 0.9438 -2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9892 1.3568 -3.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2735 0.4526 -4.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9780 -0.8664 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3862 -1.3521 -3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0846 -2.7073 -3.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5008 -3.1155 -1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7749 -2.1242 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3658 -2.5612 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6668 -3.8930 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3996 -4.8321 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8323 -4.4669 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6068 -0.2184 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6068 1.0756 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0335 0.0897 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1998 1.6512 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2298 2.3913 -3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7335 0.8108 -5.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1933 -1.5359 -5.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5789 -1.8618 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1154 -4.2200 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6487 -5.8597 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6369 -5.2017 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NC([N+](=O)[O-])(C)C
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0543 0.0656 0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2805 0.0656 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0155 1.0353 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6604 0.8449 -2.1861 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.1495 1.7625 -2.8188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9002 -0.3579 -2.7966 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6483 2.4465 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5099 0.8237 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9068 2.5852 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1833 3.1524 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5963 2.5955 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7684 0.9624 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7684 -0.1697 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0449 1.5296 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 4 1 6 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCCCNC1
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ -1.2610 -1.1130 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7250 0.3150 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7430 1.3790 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1060 -1.4280 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9604 -1.7415 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.2949 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5998 0.4425 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9086 0.4483 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4781 1.1537 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2142 2.3346 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3210 1.1137 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9946 0.9031 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4111 0.4416 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0207 -1.5024 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1548 -0.9640 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2134 -2.4910 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 19 1 0 0 0 0
+ 7 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc(c1)Br
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -3.3240 -1.7440 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3310 -0.6000 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7720 0.7200 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8750 1.7700 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5110 1.5360 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0720 0.2190 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9730 -0.8370 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7820 -0.1600 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1872 -2.3404 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1666 -2.3476 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3195 -1.3521 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8223 0.9245 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2388 2.7762 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1859 2.3477 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6104 -1.8435 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 14 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cc1ccccc1)O
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 2.5700 0.0190 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8290 -0.0160 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1700 -1.2130 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2160 -1.2130 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9220 -0.0320 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2310 1.1800 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1560 1.1810 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9950 2.4939 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6330 3.3039 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6413 3.7957 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2451 4.8873 2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9914 5.2069 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0371 4.6348 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3659 3.6548 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2820 0.0440 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7144 -2.1341 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7439 -2.1437 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 2.1048 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7364 3.0475 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0464 2.2952 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6302 3.3872 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0148 5.4962 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7362 5.8774 3.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9804 4.9550 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4061 3.1700 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8295 -0.7928 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9328 0.0408 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4595 -1.0189 -0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8025 -1.0601 -2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1193 -0.8141 -2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4427 -0.8406 -3.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4783 -1.1465 -4.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1620 -1.3918 -4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1753 -1.3435 -3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8075 -1.1905 -6.1488 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5762 -0.0938 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5762 0.9740 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0028 0.0408 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8722 -0.6062 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4457 -0.6244 -4.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5897 -1.6188 -5.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1848 -1.5234 -2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0954 -1.4042 -6.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7686 -1.0102 -6.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O
+ OpenBabel08191913463D
+
+ 38 37 0 0 1 0 0 0 0 0999 V2000
+ 0.9847 -0.0583 0.0798 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7647 -0.0583 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2714 -1.2486 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7814 -2.4925 0.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7366 -3.4954 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3130 -4.5708 -0.7543 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1819 -3.2543 -0.1075 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6719 -2.0103 0.5036 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 8.4717 -1.6784 3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3818 -1.3613 2.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3853 -2.7254 0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9766 -3.7630 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1214 -0.1258 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1214 0.8472 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3414 -1.2486 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9147 -1.1811 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8206 -3.3744 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8560 -0.8297 3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0661 -1.9127 4.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7873 -1.1270 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0012 -0.5237 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9975 -2.2100 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9219 -1.0144 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8730 -0.3433 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3486 -1.8524 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9334 0.0361 0.0653 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3034 0.0361 0.0653 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0384 -0.8825 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2734 -2.8325 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0839 -6.1375 -3.1034 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 8.2088 -6.4668 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](O)C
+ OpenBabel08191913463D
+
+ 12 11 0 0 1 0 0 0 0 0999 V2000
+ -2.7385 0.1431 -2.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6797 0.0458 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9909 -1.0197 -1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1730 1.1726 -0.3816 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2470 1.1726 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6797 0.9693 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9422 -0.6268 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5297 2.1090 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1512 1.2677 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3230 1.7626 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7497 0.9693 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3230 0.0330 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1
+ OpenBabel08191913463D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9496 0.0580 -0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2396 0.9908 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8750 1.8257 -1.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2804 0.9908 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9599 1.0821 -2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3389 1.3659 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0260 1.2093 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2966 1.0557 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9318 0.9033 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5459 1.2002 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2126 1.3510 -1.9251 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6325 1.3426 -1.9151 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3316 0.6314 -2.8698 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6554 0.6304 -2.8781 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3545 1.2996 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.3341 2.0611 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6480 2.8086 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.4642 2.7353 -0.0469 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8519 3.4310 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4780 3.2930 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9649 3.6598 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6110 4.3969 3.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9543 4.5517 2.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.5515 4.1039 1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4850 0.9500 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7957 1.0542 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3890 0.7124 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0737 1.0711 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.9852 3.3161 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1101 4.8486 3.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.5491 5.0284 3.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.5897 4.2993 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 34 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 35 1 0 0 0 0
+ 25 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCC1=NCCN1CCO
+ OpenBabel08191913463D
+
+ 69 69 0 0 0 0 0 0 0 0999 V2000
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+ 25 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc(c1)c1ccccc1
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONC(=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCN1CCNCC1
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)C)CCCl
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1
+ OpenBabel08191913463D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
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+ 22 23 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1cc2c([nH]1)c1ncccc1cc2
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9424 -0.0180 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4691 0.5187 -1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8121 1.8449 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5428 2.5515 -0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3054 2.4194 -2.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0156 2.2836 -3.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1679 3.0339 -4.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0799 3.6341 -4.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9557 3.2123 -3.6386 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2016 4.5007 -5.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3839 5.1640 -6.1879 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3768 5.9268 -7.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3428 6.0886 -8.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8243 5.5216 -7.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9478 4.6819 -6.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1371 4.0271 -6.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2010 3.2564 -5.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5857 -1.0205 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5857 0.5802 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0124 -0.0180 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7760 1.6938 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9350 3.4820 -3.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2793 6.4341 -7.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4289 6.7161 -8.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6614 5.6960 -8.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0085 4.1599 -6.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1324 2.7794 -5.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
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+ 10 15 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 26 1 0 0 0 0
+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1
+ OpenBabel08191913463D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9095 0.0338 0.0257 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2795 0.0338 0.0257 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.8926 1.0207 0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0145 -1.1492 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6020 -1.7154 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2823 -2.8679 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3497 -3.4081 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8837 -2.8415 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2057 -1.6824 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6719 -1.1693 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9773 0.0239 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5089 -0.3479 3.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7066 -0.7471 4.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4138 -1.1536 3.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8726 -1.7505 1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4712 -2.7814 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9434 -3.3552 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6253 -4.5131 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0979 -5.0850 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0261 -4.5653 -2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6880 -5.0064 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2217 -4.4368 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6698 -3.4070 2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7343 -1.3196 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8959 -3.2794 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6613 0.8446 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1342 0.3049 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0199 0.4921 3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8249 -1.1686 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3769 -1.0088 5.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1956 -1.5870 3.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4172 -0.8166 3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8019 -0.3268 3.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5854 -5.9249 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6473 -4.9866 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1805 -5.8497 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0963 -4.8773 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0874 -3.0282 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 38 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)c(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 2.6840 -2.0200 -0.0100 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1620 -1.0970 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.8160 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2010 -1.1280 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6640 -2.0280 0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2000 0.2630 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0420 0.9810 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 0.3070 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7030 1.0960 0.0460 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 2.6820 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6980 1.1130 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0120 -2.8847 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0638 -0.9941 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0927 1.3815 -0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3467 2.5896 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0318 2.5505 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2332 3.8437 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5289 4.8910 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5560 5.8731 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1439 4.0647 -0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4006 6.0355 -1.0899 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0767 5.4677 -1.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7105 7.3150 -0.7105 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1121 1.4118 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5247 1.6084 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3279 4.9686 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4779 6.8490 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 16 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C
+ OpenBabel08191913463D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9225 0.0234 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4158 -1.3817 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3149 -1.6020 1.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7709 -2.4859 -0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6160 -2.2311 -1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7464 -1.4485 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5055 -1.1730 -2.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1754 -1.6758 -3.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0280 -2.4717 -4.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2612 -2.7566 -2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6372 -3.0161 -5.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3382 -2.7619 -6.4127 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.5399 -1.9235 -6.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7537 -0.9399 -7.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8986 -0.1479 -7.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7973 -0.3402 -6.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5588 -1.3449 -5.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4325 -2.1531 -5.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2169 -3.2540 -4.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1492 0.8962 -8.1291 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1947 1.1040 -9.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4115 2.0067 -10.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9486 0.2391 -9.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9739 -3.2693 -7.6321 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.0021 -1.3345 -5.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5658 0.6896 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5658 0.3463 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9925 0.0234 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4309 -3.4288 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3726 -0.5538 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3953 -3.3778 -3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0486 -0.7780 -8.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6660 0.2787 -6.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2637 -1.5032 -4.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2858 -3.1009 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1973 -4.1960 -4.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0141 -3.2497 -3.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9854 1.4766 -8.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2337 -0.7877 -9.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3575 0.3641 -8.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3773 0.5322 -10.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3696 -2.2346 -5.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3989 -0.8054 -5.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8270 -0.7203 -4.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 27 1 0 0 0 0
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+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 25 45 1 0 0 0 0
+M CHG 2 12 1 24 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O
+ OpenBabel08191913463D
+
+ 46 48 0 0 1 0 0 0 0 0999 V2000
+ 1.0355 0.0630 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3064 0.0630 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4364 -1.0590 -0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0069 0.0026 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2004 1.2344 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0673 0.9125 -1.7506 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0720 -0.7868 -3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9292 -4.3160 -6.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2235 -3.8443 -5.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 23 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0132 0.0851 -0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2394 0.0851 -0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9744 -1.0013 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9894 -1.5726 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8152 -2.4573 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4900 -2.9972 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4351 -2.4306 -2.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6608 -1.4673 -1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8154 -4.6571 -3.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2919 -5.9359 -3.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1045 -6.3807 -5.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0665 -5.5888 -6.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5348 -4.3164 -5.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8623 -3.8513 -4.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5485 -6.0505 -7.4214 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0547 -7.4274 -7.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6069 -7.8265 -8.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1357 -1.3638 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7696 -2.7062 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2092 -2.7417 -3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7974 -1.0893 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC[N+](CCCl)(C)[O-]
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0044 -0.0662 -0.0748 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7844 -0.0662 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2911 -0.6376 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8011 0.1868 -2.5031 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.2911 1.5638 -2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8111 1.5638 -2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4044 0.8947 -3.8852 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2911 -0.3658 -3.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4311 0.1868 -2.5031 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.1411 0.9361 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1411 -0.6663 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3611 -0.6376 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9344 -1.6399 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9344 2.1639 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9344 1.9660 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1677 2.5661 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1677 0.9637 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9344 -1.3681 -3.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9344 0.2343 -4.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3611 -0.3658 -3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 4 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)nn[nH]2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0095 -0.0993 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5028 -1.4014 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3774 -1.4569 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7004 -2.6644 -2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1563 -3.8415 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7267 -3.7921 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0520 -2.5603 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1141 -5.1739 -0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5057 -5.9407 -1.2338 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2834 -5.1716 -2.0944 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6528 -0.0060 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6528 0.7239 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0795 -0.0993 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8049 -0.5541 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3698 -2.6968 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7227 -2.5159 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8595 -5.5347 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1cc(NO)c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9040 0.0279 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4473 -1.0870 -0.6502 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4026 -2.0514 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5091 -2.4886 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4075 -3.3376 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5961 -3.7854 -0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8014 -3.3625 0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2197 -3.7786 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0830 -3.3214 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1826 -2.4818 -2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8516 -3.7565 -4.5000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.8609 -3.3659 -5.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7427 -4.5983 -5.1115 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.2277 -4.6755 -3.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9040 0.0279 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5555 -1.2479 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6697 -2.1756 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2679 -4.4110 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0527 -2.7598 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3153 -2.1568 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7509 -5.5826 -3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6400 -4.1816 -3.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0107 -4.9014 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2
+ OpenBabel08191913463D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9283 0.0640 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4217 0.2909 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3252 -2.3893 -4.6027 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9024 -3.6292 -4.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7288 -4.0115 -3.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6503 -3.0015 -2.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3691 -2.9978 -1.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1789 -3.9894 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8959 -3.9512 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8314 -3.8730 3.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3904 -5.2352 -3.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5717 -0.8785 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6483 0.2909 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7783 1.2334 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2288 -6.3560 -6.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5
+ OpenBabel08191913463D
+
+ 38 43 0 0 0 0 0 0 0 0999 V2000
+ -4.4130 -1.0220 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4630 -2.0140 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 -1.6910 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7230 -0.3730 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2840 -0.0090 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6320 -0.9530 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9380 -0.6880 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8880 -1.7220 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6540 -0.0990 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7610 0.9290 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 0.6530 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3970 1.7200 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0620 1.3470 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0110 2.3880 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2340 2.0360 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6700 0.6190 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0100 0.2960 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4864 3.6871 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2282 2.2885 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6408 2.5677 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1080 3.9272 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0656 0.1847 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4530 -1.2725 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7736 -3.0246 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3929 -2.4518 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3140 -1.9721 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5677 -2.7410 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9316 -2.2105 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6888 2.7467 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2949 2.4378 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0343 2.7016 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7410 1.0566 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2194 3.6275 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3432 1.7651 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4056 4.7298 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4097 1.1959 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1OC1c1ccccc1
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0757 -0.0615 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6023 -1.3915 0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(C1CCCCC1)C
+ OpenBabel08191913463D
+
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+ 9 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)Nc1ccccc1)Br
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O
+ OpenBabel08191913463D
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+ 78 85 0 0 1 0 0 0 0 0999 V2000
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+ 43 78 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C(O)CC(N1C)c1cccnc1
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCC
+ OpenBabel08191913463D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC
+ OpenBabel08191913463D
+
+ 54 53 0 0 0 0 0 0 0 0999 V2000
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+ -7.1751 2.3988 3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C
+ OpenBabel08191913463D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+ -8.0592 4.3589 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNCCN(c1ccccn1)Cc1ccc(cc1)OC
+ OpenBabel08191913463D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCO/C=C/C=C/C=C/C=C/C=C/CC
+ OpenBabel08191913463D
+
+ 38 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0464 -0.0293 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1nccn1C[C@H](COC)O
+ OpenBabel08191913463D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC
+ OpenBabel08191913463D
+
+ 84 84 0 0 0 0 0 0 0 0999 V2000
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+ 34 84 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O
+ OpenBabel08191913463D
+
+ 40 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9352 0.0744 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4584 1.7603 -12.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2481 2.9764 -12.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)C(Cl)C
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9615 -0.0760 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4548 -0.1761 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3273 0.8106 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8220 -1.3788 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2187 -2.8632 1.5609 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3335 -1.4584 2.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6048 0.8308 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6048 -0.9122 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0315 -0.0760 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6840 0.7401 3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5858 1.6572 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3792 -1.2769 3.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6962 -0.5661 2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5920 -2.3050 3.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7763 -1.5603 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(C(=O)O)c(O)nc2c1cccc2
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0298 -0.0690 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0611 -1.2916 -3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3669 -1.5535 -2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1931 -1.9982 -3.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7599 -2.2194 -5.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6244 -1.4975 -5.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6731 -0.2544 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6731 0.8825 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0998 -0.0690 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2486 -0.1050 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5060 -0.3326 -3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7145 -1.3910 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2128 -2.1924 -3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2622 -2.9107 -5.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5169 -1.1618 -6.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Cc1ccccc1)N
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ -1.1601 -2.7311 -2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3231 -3.7486 -2.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9006 0.8297 -1.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC(=O)O1
+ OpenBabel08191913463D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
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+ 5 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=Nc1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O
+ OpenBabel08191913463D
+
+112118 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C
+ OpenBabel08191913463D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1cccc2
+ OpenBabel08191913463D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.6690 -2.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4869 2.9594 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8143 -2.4471 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1238 -1.7551 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7085 0.6269 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9785 2.3203 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C(CS)N
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1=C[C@H]2[C@@H](O1)Oc1c2cccc1
+ OpenBabel08191913463D
+
+ 20 22 0 0 1 0 0 0 0 0999 V2000
+ -2.6430 -1.1420 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913463D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
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+ 26 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=S)N
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0888 0.0412 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3538 0.9771 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2662 0.9771 0.8427 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)N)N
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3
+ OpenBabel08191913463D
+
+ 44 48 0 0 0 0 0 0 0 0999 V2000
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+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 25 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO
+ OpenBabel08191913463D
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
+ 0.9465 0.0844 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4732 -0.7662 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9799 -0.2631 -2.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3999 -0.2631 -2.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1099 0.5182 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7604 0.5517 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3864 1.4320 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0191 1.4696 2.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3857 2.2864 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7312 2.2432 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0711 1.3401 -1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7266 3.1018 -1.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3569 3.9786 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0056 4.0121 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0455 3.1895 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7410 3.2333 2.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6646 4.9188 1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4366 4.9119 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1166 5.8104 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9459 6.9478 -2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2985 6.7581 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6421 5.7499 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6723 4.8932 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0129 5.5292 -0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3928 4.4440 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7415 4.6009 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3293 4.6122 1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2812 7.6307 -2.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6544 7.4210 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8692 7.5073 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0891 6.5131 -0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9465 0.0844 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8299 -1.7614 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5968 -0.7662 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6232 -0.9041 -3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6232 0.7320 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0043 -0.1087 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 0.8586 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3274 1.3020 -2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4198 4.9479 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2854 5.6486 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5572 7.9022 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9387 4.2149 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0733 3.5245 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4569 4.4355 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0277 3.7832 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0609 5.5205 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0618 5.3764 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9501 6.4532 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2423 8.1702 -2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9040 7.3493 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5736 8.4751 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1220 6.6607 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 29 49 1 0 0 0 0
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+ 30 31 1 0 0 0 0
+ 30 51 1 0 0 0 0
+ 30 52 1 0 0 0 0
+ 31 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc(cc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9520 -0.0855 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1782 -0.0855 -0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9132 -0.2208 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9861 -1.0939 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7800 -0.9331 -2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3907 -0.3010 -3.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2839 0.4929 -3.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5313 0.4888 -2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1331 -0.4482 -4.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2381 -1.7003 -5.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1755 -1.7635 -6.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6521 -0.7125 -7.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4565 0.5033 -6.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6598 0.6261 -5.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1956 -1.8238 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7641 -1.3529 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9997 1.1265 -4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6293 1.0627 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6625 -2.5434 -5.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5224 -2.7300 -6.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1638 -0.8073 -8.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9306 1.3717 -7.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4620 1.5961 -5.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 5 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCN(CC=C)CC=C
+ OpenBabel08191913463D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9454 0.0504 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2652 1.0582 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2548 1.0582 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7448 1.0292 2.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2148 1.0292 2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7215 -0.1966 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5036 -1.1057 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2548 -0.1852 2.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7615 -1.4111 1.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8774 -2.2956 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4104 -0.7423 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0154 0.0504 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8002 1.8508 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6115 1.9422 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6115 0.1952 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5715 1.0082 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5715 1.9132 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4630 -0.3445 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8603 -1.9686 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7621 -0.9578 2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1848 -0.1852 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6115 -0.2063 3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8134 -1.5783 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2341 -3.1585 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1746 -2.1283 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=O)C(Cl)Cl
+ OpenBabel08191913463D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 0.9560 0.0298 -0.0847 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7360 0.0298 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3715 0.9257 -0.7241 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4960 -1.0418 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0660 -0.9574 2.4051 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0660 -2.6457 0.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5480 -0.8826 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0064 0.0703 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5330 -0.8620 1.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8761 -2.2352 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1988 -2.5810 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5566 -3.9073 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9061 -4.2550 0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2840 -5.6212 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6066 -4.9161 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2904 -4.5507 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0861 -3.2107 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7168 -5.4560 1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4395 -6.7950 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8480 -7.2726 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9721 -6.3460 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1228 -6.7042 0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0310 -8.6656 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0515 -9.5117 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3266 -9.0059 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5314 -7.6486 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1391 -10.9138 0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4421 -11.4380 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6497 1.0486 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6497 -0.2054 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0764 0.0703 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9309 -1.8170 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0744 -6.1077 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7315 -6.0960 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3310 -5.6892 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0997 -2.9441 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0120 -9.0661 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1601 -9.6751 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5122 -7.2608 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8430 -11.0443 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0739 -11.1598 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3913 -12.5048 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 33 1 0 0 0 0
+ 21 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1ccccn1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9101 0.0429 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4034 -0.9087 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3272 -1.8974 -0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7706 -0.6777 -2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0808 -0.3674 -2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4272 -0.0814 -4.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4222 -0.1431 -5.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1472 -0.4845 -4.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1945 -0.7382 -3.4680 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5534 -0.2754 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5535 1.0311 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9801 0.0429 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8245 -0.3461 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4310 0.1760 -4.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6366 0.0719 -6.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6112 -0.5504 -5.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9841 -0.0645 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2550 -0.0645 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0150 0.3988 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1409 1.1944 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9516 1.2404 2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5512 0.8898 3.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3952 0.1631 3.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6163 -0.0358 2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9900 -0.5126 -1.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3050 -0.9303 -2.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.9303 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2496 -0.5429 -1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1250 -1.3936 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3600 -0.5126 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8334 -0.9839 -2.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3267 -2.3978 -2.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9864 -2.6213 -2.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6025 -3.9802 -2.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4425 -4.9989 -2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7619 -4.7041 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1946 -3.4012 -2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9836 -6.3758 -3.0395 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.7921 -6.6028 -3.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8873 -7.4053 -3.0568 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.3762 1.7261 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9592 1.5830 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1018 1.1598 4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0927 -0.2568 4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6800 -0.5455 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3835 -0.7734 -4.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3835 -2.4089 -3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9269 -1.3248 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4767 -0.3437 -3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9034 -0.9839 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3032 -1.8375 -3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5590 -4.1975 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4676 -5.4995 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2405 -3.1931 -2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 24 1 0 0 0 0
+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N
+ OpenBabel08191913463D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ -2.4230 -0.9750 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -0.3450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0070 -1.0280 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2750 -0.3330 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4370 -0.9550 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1930 1.0990 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 1.7640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2110 1.0940 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4657 1.8585 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5808 1.2491 0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8356 2.0137 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8399 1.6283 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0870 2.2475 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2482 3.3393 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1941 3.7058 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9830 3.0638 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7820 4.2990 0.0722 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9508 3.4157 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0287 4.7939 1.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6458 5.6787 -1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6289 3.9377 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7573 5.0274 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8509 5.8692 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8740 5.5181 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7099 4.3938 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6056 3.5910 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4107 6.4740 -0.3307 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1140 7.9025 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0180 6.5080 1.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4501 -1.9946 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2924 -0.4419 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0110 -2.0975 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4697 -1.9744 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3034 -0.4168 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0231 2.8340 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6866 0.9260 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9602 1.8000 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3140 4.5040 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1511 3.4131 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4813 5.3489 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5101 6.2195 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0899 5.2156 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8489 6.8591 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4522 4.1353 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5320 2.6783 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1432 5.6989 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4139 6.2603 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 32 49 1 0 0 0 0
+ 32 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(=O)OC)CN=N#N
+ OpenBabel08191913463D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0350 -0.0488 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5284 -1.2459 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0350 -1.1623 2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2092 -1.1059 3.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4311 -1.1471 2.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9044 -1.0690 3.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9916 -1.2459 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4816 -1.3268 -0.5159 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1746 -0.4209 -1.3527 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8803 0.4473 -2.1548 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6784 0.8528 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6784 -0.1077 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1050 -0.0488 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -2.1475 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5478 -0.1674 4.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5478 -1.9117 4.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9744 -1.0690 3.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3483 -2.0886 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3483 -0.3443 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 9 10 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2
+ OpenBabel08191913463D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
+ -5.0958 -3.0317 -3.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9181 -2.3209 -3.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6262 -1.2780 -2.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5337 -0.8911 -1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6804 -1.6968 -1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9689 -2.7349 -2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5134 -1.4620 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1960 -0.5947 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0178 0.2522 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2800 0.2021 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3298 1.2545 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0672 2.1853 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1475 3.3370 -0.7208 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.2112 4.4407 -1.7793 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7605 4.7712 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5991 2.1354 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5659 1.1392 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9504 1.0327 2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4747 1.8757 3.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5890 2.8834 3.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1501 3.0048 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3248 -3.8042 -4.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2120 -2.5891 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7025 -0.7499 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8754 -3.2942 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4376 -1.9967 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8036 -0.5329 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8418 1.2993 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7198 2.3810 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0700 5.4706 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7372 5.0162 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6376 0.2631 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7902 1.7552 4.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2479 3.5653 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4519 3.7770 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCCCC1
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9607 0.0039 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1869 0.0039 -0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8969 -1.1150 0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9187 -1.0543 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2011 -1.7085 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9562 -3.1613 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8076 -3.2447 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5843 -2.5127 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5583 -1.5757 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1138 -0.0306 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9068 -1.6901 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5818 -1.1711 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8436 -3.5530 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7072 -3.7315 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1160 -2.7871 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5587 -4.2722 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8205 -2.5421 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2487 -2.9913 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
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+ 4 9 1 0 0 0 0
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+ 7 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O
+ OpenBabel08191913463D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9686 -0.0549 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3653 -1.5962 -0.8099 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9686 -1.7326 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4619 -0.5527 -3.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9686 0.7416 -2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6993 1.5262 -3.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6135 1.0860 -1.3249 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0923 2.4066 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6455 2.2455 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8542 0.4992 0.7215 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6537 0.1852 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7489 -1.2648 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1885 -2.2320 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0491 -3.5461 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0157 -3.9259 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9598 -2.9961 -1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8475 -1.6881 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8150 -0.8277 -1.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2315 3.4024 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2524 4.4526 -1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2724 3.1592 0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6119 0.0257 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6119 0.7756 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0386 -0.0549 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8186 -0.6333 -4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6081 -0.5527 -3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5819 2.7687 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0838 2.7003 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6032 2.7191 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5124 0.3825 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0269 -1.9468 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7722 -4.2729 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1142 -4.9463 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7792 -3.2945 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5831 -1.1553 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0219 3.8143 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 2 0 0 0 0
+ 19 21 1 0 0 0 0
+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl
+ OpenBabel08191913463D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9184 -0.0307 -0.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6984 -0.0307 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2051 -0.4555 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7151 0.4854 -2.4353 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6704 1.2440 -3.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7851 0.6424 -3.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6146 1.3550 -4.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3388 2.7077 -4.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2037 3.3294 -4.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3852 2.5487 -3.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8940 4.6940 -4.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6473 5.4573 -5.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7398 4.8297 -6.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1089 3.5160 -5.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2453 3.3095 -6.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4748 4.5032 -7.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5706 5.4531 -6.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5461 4.7411 -8.3162 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.6773 5.8492 -8.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3979 3.7246 -8.6600 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.2699 0.6678 -2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6408 -0.6589 -3.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9175 -1.8526 -1.7348 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0551 0.9532 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0551 -0.7155 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2751 -0.4555 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8484 -1.4394 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9969 -0.3865 -3.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4723 0.8827 -5.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5255 2.9924 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0402 5.1312 -4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4169 6.4860 -5.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7962 2.4017 -6.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8270 1.0168 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1035 1.3854 -3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4112 -0.5261 -3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0836 -1.0079 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 2 25 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 26 1 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 10 30 1 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=NCC1OC(O)C(C(C1O)O)O
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0654 -0.0357 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2835 -0.0357 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5544 -0.0357 -0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2894 -0.6113 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9222 0.1353 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8049 1.3714 2.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6196 2.2608 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9160 1.5221 0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2820 2.7427 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3377 1.5620 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4607 0.5767 2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6375 -0.5552 1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6838 0.9111 -0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2143 3.6337 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0309 -1.6442 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3414 -0.5229 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0658 -0.5048 3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2673 3.1018 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2845 0.7506 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9916 3.2573 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3303 1.9166 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1484 1.0528 3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9257 -1.0036 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6250 0.5783 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4858 3.1530 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 16 1 0 0 0 0
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+ 8 19 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(OC(C(F)(F)F)Cl)F
+ OpenBabel08191913463D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9065 0.0352 0.0040 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2365 0.0352 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7098 -0.6345 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2365 -1.9733 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7431 -2.6895 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2998 -2.0623 1.1721 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2998 -3.9435 0.0866 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0731 -2.6895 0.0863 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4565 -1.9733 -1.1549 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6798 1.2891 0.0038 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5931 -0.4690 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5931 -2.4779 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6470 0.0007 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1628 -0.7144 -1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1520 -0.7268 1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2163 1.6131 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2163 1.6135 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2164 0.0126 0.0616 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6982 -0.7051 1.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7598 -0.7089 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7969 1.6741 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6141 2.1356 -0.9391 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0543 3.3841 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7268 4.2329 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9127 3.8391 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4383 2.5359 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6917 2.1401 2.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4780 4.9892 2.3542 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3422 5.9022 -0.0316 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6905 3.7145 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 14 19 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCc1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0799 -0.0222 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5733 1.3341 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0799 2.4131 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5732 2.1358 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9468 2.1358 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4534 3.4921 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9468 4.5711 -2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4534 4.2939 -3.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9734 4.2939 -3.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4801 5.6501 -3.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5216 5.8034 -2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8927 7.0636 -2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2322 8.1729 -2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1405 8.0426 -3.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7912 6.7523 -3.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6557 9.3821 -2.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7233 -0.2173 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7233 -0.7817 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1499 -0.0222 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4967 1.3341 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9299 1.5292 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7233 3.3678 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1499 2.4131 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9299 2.8954 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9299 1.1811 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3034 1.9407 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3034 1.3763 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5234 3.4921 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0968 3.6872 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3034 5.5258 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1232 4.5711 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0968 5.0534 -4.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0968 3.3391 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3301 4.0987 -4.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3301 3.5343 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0475 4.9431 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6950 7.1761 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5990 8.8996 -3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9763 6.6193 -4.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4327 9.4451 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 14 2 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCc2c(C1)cc(c(c2)OC)OC
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9074 -0.0338 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1335 -0.0338 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8435 0.4901 -1.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4359 1.7619 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9354 1.9355 -3.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4210 1.7316 -3.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9293 0.6742 -2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9391 -0.2645 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3058 0.5009 -2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1723 1.3528 -2.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6615 2.3767 -3.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2883 2.5700 -3.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5385 3.2239 -4.4895 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9424 3.0232 -4.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5767 1.1727 -2.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0988 0.1234 -2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3666 1.7701 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8219 2.5603 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4616 1.2138 -3.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7025 2.9231 -3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4516 -0.8229 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5301 -0.9223 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7014 -0.2914 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8963 3.3764 -4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2654 3.1272 -3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1810 2.0412 -4.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4386 3.7501 -5.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7768 0.2539 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7450 -0.8168 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1679 0.1425 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 16 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3
+ OpenBabel08191913463D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0816 -0.0019 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5749 -0.5028 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2072 -1.6142 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7138 -2.1151 -2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4445 -3.1534 -2.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3708 -1.4229 -3.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8441 -1.8908 -5.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3641 -1.8908 -5.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8708 -0.4775 -5.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2726 0.5388 -5.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6699 1.9943 -5.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8524 2.9184 -6.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3941 2.3164 -4.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8820 3.7218 -3.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9003 2.2284 -3.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4119 0.8231 -4.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4796 0.6422 -5.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9896 -0.3658 -3.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8888 1.7523 -1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1014 1.3519 -3.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5832 -0.0098 -3.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5012 -1.7712 -3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8673 0.2705 -6.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0810 0.1052 -7.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7249 -0.6442 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4657 -2.1359 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4875 -1.2485 -6.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7208 -2.2433 -6.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7208 -2.5330 -4.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9276 -0.5227 -5.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8119 2.7898 -6.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0375 2.6822 -7.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1324 3.9338 -6.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6895 3.9463 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3665 4.4243 -4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9336 3.7841 -4.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3850 2.9309 -4.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7080 2.4534 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8993 1.7886 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1416 1.3643 -3.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6935 -1.9962 -4.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5504 -1.8331 -3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0165 -2.4736 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0448 0.8280 -6.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3245 -0.5907 -6.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0951 0.0086 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5884 -0.2604 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1422 0.5977 2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4216 -1.6956 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8227 -6.3923 3.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9651 -6.0000 4.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1292 -4.6524 4.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2229 -3.7619 4.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1684 -4.1961 4.4523 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.0112 -4.1141 4.7768 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9515 -5.1973 4.9635 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7384 0.9615 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7384 -0.7548 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1651 0.0086 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5582 -3.4618 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9494 -2.8882 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6541 -0.5993 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5144 0.8631 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3548 0.2150 2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1544 -5.9041 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5610 -7.4261 4.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7216 -6.6992 4.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9755 -4.2861 5.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4079 -2.7108 4.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C
+ OpenBabel08191913463D
+
+ 82 86 0 0 0 0 0 0 0 0999 V2000
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+ -0.5942 -0.3079 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0795 0.9444 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7436 3.5015 -2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2498 0.6874 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 36 82 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0689 0.0583 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0290 0.2340 -3.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6158 1.1698 -5.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8247 0.8249 -5.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2649 1.7988 -6.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8208 2.7749 -8.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2498 2.1144 -7.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6133 1.7506 -7.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7123 -0.4816 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0393 -0.0670 -3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5288 3.0126 -9.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2756 1.9710 -8.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8447 4.0776 -10.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC
+ OpenBabel08191913463D
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
+ 1.0571 0.0611 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5505 0.7878 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0571 0.0815 -2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1731 -0.4281 -3.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3213 -0.2912 -3.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0609 -1.4594 -3.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4591 -1.2600 -3.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0325 -0.1674 -2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2322 0.9343 -2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8750 0.8473 -2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4062 -0.1384 -2.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9837 1.0576 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2711 2.1020 -1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4542 1.0887 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3023 0.7541 -2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6798 -1.1344 -4.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0634 0.2129 -4.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3967 -0.2245 -4.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C
+ OpenBabel08191913463D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C
+ OpenBabel08191913463D
+
+ 80 79 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)C
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9436 -0.0546 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4587 -0.5032 4.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4779 -0.7441 3.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3345 -1.1089 2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9434 -3.9254 4.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8087 -2.3754 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5869 0.4739 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1601 -1.0014 5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3707 -0.8582 6.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3063 -0.0983 5.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3965 -0.6470 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3559 -1.2222 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2181 -4.8936 4.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1415 -4.0221 5.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7854 -3.4727 4.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4460 -1.9988 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8727 -2.4788 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3659 -3.3296 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C(=N/O)/CC
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0084 0.0233 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5017 -0.4264 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2547 0.3755 1.9820 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7113 -0.0298 3.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8689 -1.8025 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3537 -2.8677 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6517 1.0111 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6517 -0.6480 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0784 0.0233 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2862 0.5797 3.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9329 -1.8811 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4261 -1.9427 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7966 -2.7275 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6122 -3.8364 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7103 -2.7891 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc2c(s1)cccc2
+ OpenBabel08191913463D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ -3.0870 0.6440 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7900 0.4300 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8780 1.3730 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3730 0.8230 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4220 -0.5960 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1880 -1.2190 -0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5840 -1.3150 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7860 -0.6350 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8050 0.7360 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6180 1.4590 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7338 -0.1445 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4465 1.5985 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5630 -2.3848 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7065 -1.1804 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7415 1.2536 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6580 2.5282 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOO
+ OpenBabel08191913463D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0217 -0.0327 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5150 1.3299 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0217 2.3955 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5150 2.0984 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9050 2.0984 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3450 1.1730 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6650 -0.2419 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6650 -0.7828 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0917 -0.0327 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5550 1.3299 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8717 1.5391 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6650 3.3547 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0917 2.3955 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8717 2.8485 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8717 1.1392 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3450 1.1730 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 44 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9565 -0.0212 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3320 -1.2574 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6796 -2.4706 -2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5086 -2.4025 -3.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9805 -1.1936 -3.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6497 -0.0290 -3.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8332 -0.0603 -2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5113 1.1453 -1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8947 -3.6824 -4.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6490 -3.9890 -5.3022 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0563 -5.3192 -5.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5432 -5.7828 -4.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4299 -4.7438 -3.3578 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1004 -7.1698 -3.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4001 -7.3235 -3.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6809 -8.6135 -3.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9510 -9.6880 -3.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7015 -9.4729 -3.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3073 -8.2184 -4.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9691 -6.1279 -6.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1576 -6.5884 -7.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9856 -7.5322 -8.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8602 -7.7157 -8.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7314 -7.1778 -8.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8059 -6.3515 -7.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5999 0.0493 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3222 -3.4091 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6064 -1.1616 -4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0262 0.9062 -3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6906 -4.7579 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1259 -6.5379 -3.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5447 -8.7264 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3177 -10.6737 -3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0209 -10.2935 -3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3525 -8.0852 -4.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1186 -6.2602 -6.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8257 -8.1395 -8.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8333 -8.2562 -9.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2237 -7.4036 -8.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0815 -5.8839 -6.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 25 43 1 0 0 0 0
+ 26 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 3.1390 1.7280 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0540 0.9290 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3220 -0.4060 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2780 -1.2250 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4740 -2.5550 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0570 -0.7180 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2060 0.6770 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8500 1.5220 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4550 1.2170 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4940 0.3810 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3230 -1.0610 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.5680 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5325 -1.9699 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7684 -2.9443 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7333 -3.9044 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6032 -3.7397 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3509 -2.7170 -1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3424 -1.8155 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7230 0.9350 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0738 1.3202 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0248 2.7401 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4215 -2.9304 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6752 -3.1886 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2665 -2.9688 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7600 -4.8282 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4594 -4.3726 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9474 -2.6172 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2086 -0.9815 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8211 1.9472 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5520 0.3408 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(-c3ccccc3C3C2O3)c1
+ OpenBabel08191913463D
+
+ 25 28 0 0 0 0 0 0 0 0999 V2000
+ 2.8390 1.5560 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5340 0.4710 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8550 -0.6130 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4610 -0.6160 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7510 0.4990 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7240 0.5160 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 1.6300 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7740 1.6450 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5000 0.5570 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8500 -0.5550 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 -0.5890 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8080 -1.7210 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7070 -1.7690 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0940 -2.5890 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4590 1.5750 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3785 2.3868 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6040 0.4751 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 -1.4480 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8401 2.4738 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2854 2.5013 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5693 0.5785 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4166 -1.3920 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1694 -1.8329 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0651 -1.9131 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 2.4169 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 16 1 0 0 0 0
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+ 13 24 1 0 0 0 0
+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C
+ OpenBabel08191913463D
+
+ 40 43 0 0 1 0 0 0 0 0999 V2000
+ 0.9447 0.0774 0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4713 0.6782 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9780 -0.1092 2.4245 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3381 -0.8073 2.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0513 -1.6363 2.3622 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.6063 -2.3679 1.1064 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0342 -3.4383 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2538 -3.6175 0.9071 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7116 -3.8750 0.5623 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.0383 -3.2488 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4415 -3.9333 -1.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4566 -0.8600 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0700 -0.1976 1.9352 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8540 -1.8334 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6969 -1.1835 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3969 -1.7262 1.6290 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.6055 -3.2438 1.6347 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.9875 -3.7747 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1090 -0.7721 2.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9570 -5.3739 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9447 0.0774 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8280 1.6853 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5987 0.6782 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6730 -2.4370 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6931 -4.3732 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9117 -4.5348 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8882 -1.3107 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8427 -1.7701 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5620 -0.6622 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6250 -0.1497 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4177 -1.7683 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2447 -3.6804 2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7161 -3.1440 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1034 -4.7768 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1246 -3.7557 3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6893 0.0053 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1402 -5.8877 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8641 -5.6078 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0393 -5.6814 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCCOC(=O)C(=O)OCCBr
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9730 -0.0520 -0.0810 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9330 -0.0520 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4397 -0.0907 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9663 1.0503 -2.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5702 1.2714 -2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7444 0.4482 -1.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0636 2.4927 -3.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8894 3.3159 -3.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3325 2.7138 -3.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8058 3.8547 -3.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2992 5.1147 -3.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6608 5.1147 -3.2530 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2897 0.8350 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2896 -0.9117 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5097 -0.0907 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0830 -0.9776 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4492 3.8275 -4.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8758 3.8547 -3.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6558 5.9744 -3.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6558 5.1419 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3
+ OpenBabel08191913463D
+
+ 33 37 0 0 1 0 0 0 0 0999 V2000
+ 1.0394 -0.0405 -0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3294 0.9237 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6464 1.2616 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0330 2.2809 -2.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2667 3.1589 -4.3669 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.4840 4.0481 -3.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.0272 2.9948 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3479 2.6363 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6724 1.6022 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4484 3.5177 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1718 3.9254 0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7551 2.9845 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6567 2.9231 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3226 3.2923 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9067 2.3947 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9710 1.5223 2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1299 1.8213 3.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0510 2.5380 3.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1772 2.8618 4.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8539 4.5089 -3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3184 4.8293 -4.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0007 4.3655 -5.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0394 -0.0405 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4204 0.7321 -2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6516 2.2317 -4.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9869 4.9687 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7749 2.6364 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6289 0.6787 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3556 1.4769 4.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3560 3.4059 4.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4650 4.5869 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2656 5.2666 -4.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[n+]1ccc(cc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ -2.4270 0.0060 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9520 -0.0090 -0.0570 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.2570 -1.1990 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2720 1.1810 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6734 -0.4543 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7765 1.0173 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7798 -2.1272 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1cc(Br)c(c(c1)Br)O
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 3.3390 -0.6720 0.0090 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4740 -0.3300 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2980 1.2560 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8500 3.0840 -0.0100 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2740 0.2660 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7960 -1.0670 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5480 -1.3800 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0750 -2.4630 -0.0070 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6000 0.4510 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8731 -2.3980 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2154 -0.3372 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2
+ OpenBabel08191913463D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 0.9096 0.0392 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0579 -1.6959 3.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5262 -1.9948 4.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8824 -1.7887 5.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3179 -2.1018 6.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6136 -2.4922 5.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8321 -2.8951 7.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7251 -1.2874 2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1533 -3.1414 6.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7672 -1.5169 7.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3612 -1.8829 6.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4457 -4.1827 8.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7478 -2.4943 8.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C
+ OpenBabel08191913463D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9482 0.0425 0.0743 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 33 53 1 0 0 0 0
+M CHG 4 1 -1 2 1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0514 0.0043 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5447 -1.3591 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2050 -2.4394 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8575 -3.7444 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1893 -3.9368 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8761 -2.8194 -1.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5095 -1.5196 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2039 -0.4208 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2286 -0.6159 -2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5993 -1.8848 -3.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9278 -3.0053 -2.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2907 -4.3559 -3.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6327 -5.4314 -2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5757 -5.2770 -1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1968 -6.2094 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5682 -4.9098 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6152 -4.7550 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2643 -5.8542 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8993 -7.1325 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8853 -7.3173 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6947 0.2152 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6947 0.7533 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9395 0.5710 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7480 0.2328 -3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4028 -2.0080 -3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0866 -4.4981 -3.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9165 -6.4132 -3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1703 -7.3800 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9054 -3.7769 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0638 -5.7315 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4210 -7.9813 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6151 -8.3061 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CN2CCN1CC2
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.7650 1.4100 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7650 1.4100 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2750 -0.0000 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7650 -0.9690 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7650 -0.9690 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2750 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7650 -0.4410 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7650 -0.4410 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1217 1.7183 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1217 2.0877 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1217 2.0877 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1217 1.7183 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1221 -1.9550 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1212 -0.6602 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1220 -0.6608 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1214 -1.9550 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1216 0.2364 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1217 -1.4269 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1217 0.2368 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1216 -1.4271 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
+ OpenBabel08191913463D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 0.9531 -0.0871 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4797 0.2842 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5336 1.5832 -1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1590 1.9992 -2.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2723 3.3605 -3.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1014 3.8535 -4.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5420 2.9729 -5.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9158 3.4658 -6.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3274 2.6432 -7.8607 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7972 4.9427 -7.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6900 5.7494 -6.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1833 6.6350 -5.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1887 5.4969 -6.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7310 4.5490 -7.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2297 4.2965 -7.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0977 5.3663 -7.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4551 5.1545 -7.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9594 3.8686 -7.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1032 2.7940 -7.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7061 2.9816 -7.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6532 1.5596 -7.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0650 1.4123 -7.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3635 3.6570 -7.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7172 4.2615 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0481 3.8333 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9479 2.4958 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2730 2.0633 0.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5964 -1.0664 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5964 0.6124 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0231 -0.0871 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1988 1.2989 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 4.8931 -4.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6255 1.9333 -5.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2188 5.2559 -7.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1012 5.1011 -8.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8172 6.0648 -5.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1026 3.9811 -7.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7136 6.3649 -7.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1246 5.9891 -7.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0348 2.1484 -7.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4521 1.9043 -6.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4926 1.8491 -7.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3142 0.3724 -6.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7290 2.7264 -7.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8054 5.2976 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3850 4.5389 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2006 1.0952 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 27 1 0 0 0 0
+ 27 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)nc(c(n2)C)C
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0320 0.0945 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2970 -1.0193 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7304 -1.4567 1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2329 -2.0266 2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2399 -2.7554 2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5037 -2.4820 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7805 -1.5209 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5044 -3.2108 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1638 -4.1243 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8877 -4.3463 2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9442 -3.6795 2.7240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6804 -5.4044 2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2614 -4.9316 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5220 0.8673 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0520 0.0945 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7565 -1.3694 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1890 -1.9047 3.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1040 -1.1765 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0144 -6.1604 3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1866 -4.9515 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3983 -5.8461 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0231 -4.2700 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8490 -5.4770 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6848 -5.6160 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 13 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 22 24 0 0 1 0 0 0 0 0999 V2000
+ 0.9349 -0.0254 0.0715 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7149 -0.0254 0.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.2942 1.2669 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6611 1.7240 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3042 0.6872 2.1609 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3357 -0.6020 1.2659 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6149 -1.5779 1.9977 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7205 -3.1138 1.1043 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1129 -1.7895 3.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9255 -0.9081 3.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3082 0.4274 3.2702 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1946 -1.0615 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5007 -0.9386 2.6884 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3227 -1.3141 1.2641 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7486 1.3374 3.7855 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5661 -1.3325 5.4869 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6761 -3.2956 4.0896 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9080 -0.6207 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4143 1.8037 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1316 2.6663 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4093 0.9803 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2446 -1.1041 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 15 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 46 49 0 0 0 0 0 0 0 0999 V2000
+ 1.0132 0.0542 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2841 0.0542 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0441 -0.8758 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1934 -0.3708 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0744 -1.3660 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7334 -2.6211 2.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5532 -3.0404 1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7000 -2.1501 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1920 -4.4640 1.8251 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.9470 -5.2661 2.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0119 -4.8947 1.2786 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.0191 0.9536 -0.8180 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3348 0.9536 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1923 -0.0957 0.2331 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8599 -0.0957 0.2331 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5949 0.8037 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7442 0.2987 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6252 1.2939 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2842 2.5491 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1040 2.9683 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2508 2.0780 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1280 3.4472 -2.7687 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 11.1805 3.0365 -3.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7386 4.7430 -2.9831 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 7.5949 -0.9951 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9594 -1.7726 1.9131 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1149 -0.9951 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7943 -2.2021 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1734 -2.0834 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8604 -0.9579 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1310 0.1966 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7662 0.1621 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8167 1.4933 1.3836 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 13.0343 1.5343 1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0954 2.6562 1.3171 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.3966 0.6768 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0874 -1.0819 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3477 -3.2749 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7497 -2.4866 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6381 1.0098 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8411 4.0046 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3004 2.4145 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3194 -3.1393 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6959 -2.9670 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9304 -0.9499 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2234 1.0759 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 17 18 2 0 0 0 0
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+ 19 20 2 0 0 0 0
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+ 22 23 2 0 0 0 0
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+ 28 29 2 0 0 0 0
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+ 30 45 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 33 1 0 0 0 0
+ 32 46 1 0 0 0 0
+ 33 34 2 0 0 0 0
+ 33 35 1 0 0 0 0
+M CHG 6 9 1 11 -1 22 1 24 -1 33 1 35 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)N)N=Nc1ccccc1
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ -2.4230 -0.9750 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -0.3450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2110 1.0940 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 1.7640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1930 1.0990 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2750 -0.3330 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0070 -1.0280 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4370 -0.9550 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4360 1.8834 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3859 3.1533 -0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6289 3.9377 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7573 5.0274 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8509 5.8692 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8740 5.5181 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7099 4.3938 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6056 3.5910 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4501 -1.9946 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2924 -0.4419 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1243 1.6505 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0231 2.8340 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0110 -2.0975 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4697 -1.9744 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3034 -0.4168 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0899 5.2156 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8489 6.8591 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7824 6.0832 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4522 4.1353 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5320 2.6783 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H](O)C
+ OpenBabel08191913463D
+
+ 13 12 0 0 1 0 0 0 0 0999 V2000
+ 3.0361 0.2701 -1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5628 -0.0486 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0428 -0.0486 -2.3022 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5695 -0.6782 -1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5361 -0.8069 -3.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7028 1.1754 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9195 0.6799 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9195 -1.0172 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6861 0.9596 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2985 -1.1077 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5339 -0.8069 -3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8928 -0.3324 -4.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8928 -1.8151 -3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 9 1 6 0 0 0
+ 3 4 1 0 0 0 0
+ 3 2 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 5 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O
+ OpenBabel08191913463D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9255 0.0243 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4189 0.2127 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9255 1.5372 2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4189 2.6733 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0011 2.6733 1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7111 1.5367 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0757 0.5195 0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2311 1.5367 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9106 0.4220 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2897 0.4188 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9767 1.4858 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2473 2.5775 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8825 2.6054 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1114 3.8710 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7291 4.8970 -0.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7008 3.9068 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4189 1.7255 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9255 0.5894 4.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4455 0.5894 4.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9522 1.9139 4.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6828 1.9341 5.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6091 3.1287 4.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5689 0.8241 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5689 -0.9080 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9955 0.0243 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6511 0.2127 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7755 -0.5871 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9955 1.5372 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7755 3.6057 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7755 2.5407 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4357 -0.3652 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8122 -0.5130 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0467 1.4954 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7464 3.4223 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1935 4.7394 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7755 2.6579 3.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6511 1.7255 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5689 0.7220 5.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5689 -0.3429 3.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8022 -0.2104 4.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8022 0.4568 3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9425 4.0000 4.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl
+ OpenBabel08191913463D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0791 0.0467 0.0397 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8591 0.0467 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5393 -0.8374 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3493 -0.8374 -0.7391 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9526 0.4431 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4459 1.8011 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9259 1.8011 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2905 2.6270 0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2159 0.8784 -0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9359 2.8411 0.8474 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7810 3.9306 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2047 4.8297 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1482 3.9819 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6493 -1.9941 -1.7581 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3941 0.7420 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5959 0.2441 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0226 0.4431 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8026 2.0002 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2159 0.8784 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6895 2.8067 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6832 3.0941 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2566 4.0501 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7634 4.8377 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OCC(C)C
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0614 -0.0063 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3812 0.6710 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1388 0.6710 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7742 1.3037 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8488 -0.0360 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2688 -0.0360 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7754 -0.6396 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2688 0.1843 2.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2954 -0.6396 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5264 -0.5391 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1314 -0.0063 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9162 1.2037 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6254 0.9688 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6254 -0.6160 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4188 -1.6444 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6255 1.1891 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6255 -0.2405 3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1988 0.1843 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6521 -1.2195 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6521 -1.0644 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6521 0.3653 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9158 0.0513 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4091 1.4308 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9158 2.4566 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7353 2.1416 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1860 3.2683 -2.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6348 4.4670 -2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7814 4.6938 -1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3969 3.6712 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9331 5.5370 -3.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7885 5.2718 -4.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0868 6.3418 -5.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9879 6.1214 -6.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4487 7.2010 -7.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6189 8.4337 -7.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6392 8.5952 -5.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3281 7.5537 -4.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7779 9.5708 -8.0655 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.7544 9.3882 -9.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9523 10.8347 -7.5664 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5591 -0.1978 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5591 -0.6708 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9858 0.0513 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6609 1.4308 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7658 1.6799 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0034 1.1374 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0322 3.1402 -3.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4076 5.6818 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3272 3.8554 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4704 6.4988 -3.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2512 4.3100 -4.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5983 5.2169 -7.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6750 7.0050 -8.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9013 9.5465 -5.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2797 7.7206 -3.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 23 1 0 0 0 0
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+ 9 10 2 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 16 34 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3371 2.4857 -0.0667 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.9677 -2.4842 0.0033 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.3485 -3.5426 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.0004 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 8 1 10 -1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(Cl)(Cl)C
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9953 0.0887 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2853 -1.1161 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2347 -1.1161 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8281 -0.5855 1.2995 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8281 -0.0025 -1.5481 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7414 -2.5200 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9953 0.0887 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3847 -2.8389 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3847 -3.1894 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8114 -2.5200 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ 2.7147 0.0688 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3181 1.4424 0.9808 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7314 2.9629 0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0986 4.2234 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6637 4.3488 1.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6233 5.2429 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9371 4.5991 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9781 3.1473 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3081 -1.4690 0.6402 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3081 0.2557 -1.6995 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7784 4.8105 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2496 8.3966 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2958 7.1105 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCOC(c1ccccc1)c1ccccc1)C
+ OpenBabel08191913463D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9492 0.0679 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5874 1.0813 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1=Cc2c(C1)ccc1c2ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9780 -0.0723 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3972 -1.6885 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8053 7.7516 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1c2ccccc2cc2c1cccc2
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0121 -0.0704 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCCOC(=O)C=C
+ OpenBabel08191913463D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9618 0.0748 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1452 0.4676 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6149 -1.7816 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8336 2.8557 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccccc1N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC=C
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0666 0.0302 0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5933 1.1027 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1000 0.9340 2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8821 1.8949 2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0666 0.0302 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9500 2.0297 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4767 1.1027 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1c(O)cc(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+ -1.3740 -0.4240 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9240 -1.7530 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8450 -2.7160 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4890 0.6430 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8162 -2.4786 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+ 0.5546 -1.4771 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8399 -1.6160 -1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4907 -1.7439 -5.3497 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1C)N)N=Nc1ccccc1
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCCCCCBr
+ OpenBabel08191913463D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCCl
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCO
+ OpenBabel08191913463D
+
+ 39 38 0 0 0 0 0 0 0 0999 V2000
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+ 13 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1
+ OpenBabel08191913463D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
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+ 17 18 2 0 0 0 0
+ 17 25 1 0 0 0 0
+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC1=C(Br)C(=O)OC1
+ OpenBabel08191913463D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9879 -0.0740 0.0662 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9479 -0.0740 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6856 -1.1473 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9793 -2.9702 -0.1576 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1565 -0.7997 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1345 -1.5797 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2078 0.7156 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8017 1.1682 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8111 1.5771 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4241 1.9361 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)c(c(c1)Cl)N
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0197 0.0580 0.0790 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7997 0.0580 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4982 1.2488 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8220 1.2566 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6812 2.8155 0.0739 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5216 0.1343 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8882 -1.0935 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5017 -1.1387 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8391 -2.5982 0.0893 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9904 0.1939 0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9637 2.1757 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9852 -2.0757 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4641 1.0972 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5358 -0.6680 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 11 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 8 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3
+ OpenBabel08191913463D
+
+ 38 43 0 0 0 0 0 0 0 0999 V2000
+ 4.3320 1.2250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7520 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8470 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4740 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0480 0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0040 1.5370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6180 0.8260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1640 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1223 3.2331 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5325 2.9408 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4908 4.0159 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5946 3.8200 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1630 2.4460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6930 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3160 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1200 -1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4930 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8470 -2.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1700 -2.3690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6360 -0.9870 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9970 -0.6750 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4080 0.6460 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4980 1.6830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0593 2.0098 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7986 -0.3238 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1835 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6937 2.5610 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7865 4.2491 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8683 1.9248 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1550 5.0318 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6390 4.0527 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8204 -2.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5279 -3.6753 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8827 -3.1671 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7242 -1.4599 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4546 0.8683 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8422 2.6961 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 37 1 0 0 0 0
+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CNCC(C)C)C
+ OpenBabel08191913463D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0011 0.0525 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4944 0.1871 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0011 1.4899 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5111 2.6198 1.1360 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0011 3.8798 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5211 3.8798 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0277 3.7453 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0277 5.1827 2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0256 0.1871 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6444 0.8750 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6444 -0.8646 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8511 -0.6354 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6444 1.5846 2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0711 1.4899 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8511 2.5295 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6444 4.7023 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6444 3.9745 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8777 3.0574 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6711 4.5678 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0977 3.7453 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6711 2.8282 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6711 5.2774 3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0977 5.1827 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6711 6.0051 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3822 -0.7301 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3822 0.2818 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3822 1.0095 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1
+ OpenBabel08191913463D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0874 0.0184 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6141 -1.2009 -0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9571 -1.5573 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2591 -1.4150 -2.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5771 -1.6829 -3.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5806 -2.0946 -4.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2565 -2.2335 -4.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8046 -2.6679 -5.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0541 -2.8037 -4.6423 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0325 -3.1899 -5.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8215 -3.4783 -6.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5196 -3.3585 -7.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4851 -2.9424 -6.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8250 -2.8177 -6.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9070 -2.3833 -5.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0984 -2.2609 -6.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0742 -3.0859 -8.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4043 -2.9502 -8.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1313 -3.4758 -9.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1899 -3.6284 -8.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4800 -3.7455 -10.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8252 -3.5958 -10.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0439 -1.9581 -2.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7308 0.1170 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7308 0.8386 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1574 0.0184 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0236 -1.0948 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5858 -1.5752 -4.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0218 -3.2797 -5.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6310 -3.7890 -7.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1314 -2.6568 -8.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9391 -3.9446 -9.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1369 -2.5832 -10.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4550 -4.2504 -10.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8973 -3.8408 -11.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0488 -2.0568 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1n[nH]cn1
+ OpenBabel08191913463D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ -2.0370 -0.0110 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6650 -0.0060 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0620 -1.1180 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3430 -0.6200 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3270 0.7050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0630 1.1500 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5492 0.8701 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5444 -0.8958 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1883 -1.1908 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1963 1.3285 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)CNC(=O)C(Br)C
+ OpenBabel08191913463D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9701 0.0026 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4634 -0.9359 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9367 -0.4980 2.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3328 -0.4131 2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1587 -0.7291 1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8395 0.0556 4.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3495 1.4165 4.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5043 1.6799 5.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0807 2.8565 5.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1371 0.5452 6.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1571 -0.8342 5.4320 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4038 -0.0559 7.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6134 0.9932 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6134 -0.3273 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0401 0.0026 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6066 -0.9359 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8201 -1.9264 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4828 -0.6050 4.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9095 0.0556 4.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5959 2.1780 3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5220 0.9225 7.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9388 0.6972 7.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1453 -0.8547 7.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0189 -0.4332 6.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N
+ OpenBabel08191913463D
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
+ 1.0991 -0.0132 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6091 1.2802 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1158 1.5031 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6091 0.3886 -2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2009 0.3886 -2.8151 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7110 1.7353 -3.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7110 -0.7335 -3.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7876 0.1305 -1.1760 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8323 -0.0433 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0460 -1.0468 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2507 -0.9279 2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8395 -0.1881 2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0285 0.7389 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2132 0.7701 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7983 -0.3523 3.2145 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5559 -1.3618 4.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3139 -2.2357 4.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4274 -2.4402 5.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3738 -3.4867 5.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9182 -4.0446 6.4847 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7710 -4.9859 6.4404 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5883 -5.8881 6.3979 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8021 -3.9971 4.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0649 -3.7024 2.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0406 -2.7881 3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9635 -1.0025 3.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5218 0.4239 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1713 -0.2141 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2502 -1.2337 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7887 0.1966 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
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+M CHG 4 9 1 11 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN[C@@H](c2ccccc2)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)c1ccccc1N
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ -5.8816 -1.6299 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2494 -1.7046 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7857 -1.8347 4.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3
+ OpenBabel08191913463D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2
+ OpenBabel08191913463D
+
+ 33 38 0 0 0 0 0 0 0 0999 V2000
+ 2.4330 0.6970 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCOC(=O)C=C
+ OpenBabel08191913463D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0444 0.0848 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5378 -1.6910 2.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9822 -1.6910 2.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4556 -3.0158 2.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1125 -3.7275 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3819 -3.1789 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4013 -5.7330 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6878 0.4581 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5322 -1.3333 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6878 -3.2195 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1144 -2.2212 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8944 -2.3160 3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3389 -1.3177 3.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3389 -1.0659 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3607 -5.6820 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7580 -6.7313 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6598 -5.1967 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OS(=O)(=O)C)C
+ OpenBabel08191913463D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9928 -0.0250 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4862 1.3481 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6695 1.6578 -1.8091 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1796 2.7066 -0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1796 0.2752 -1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2728 2.0525 -3.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0338 1.3481 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6362 -0.7583 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6362 -0.2584 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0628 -0.0250 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8428 2.0814 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9161 1.3193 -4.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9161 3.0192 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3428 2.0525 -3.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3905 1.1148 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3905 2.3147 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3905 0.6148 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2ccccc2cc2c1c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9434 0.0305 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4367 0.4481 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3861 -0.0453 -3.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0829 -1.8719 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5438 -2.8144 -2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9325 -2.3919 -4.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8603 -1.0641 -4.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0620 3.8132 -4.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6013 1.5224 -4.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6306 -1.5816 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4770 -3.9474 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3238 -5.5880 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9730 -4.8897 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2789 -3.1228 -4.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1507 -0.7784 -5.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3
+ OpenBabel08191913463D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
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+ 5.4508 -1.7003 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0948 -0.2518 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4585 -0.7149 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2656 3.9241 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8144 -1.2368 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0948 0.1758 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4583 0.6393 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2674 -3.9989 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8183 -2.9500 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6728 -4.5543 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8171 2.8721 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6706 4.4770 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6184 1.8662 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2902 -0.9573 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2630 -0.0094 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0590 4.9739 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6191 -1.9420 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2900 0.8810 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2631 -0.0659 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0614 -5.0489 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ 0.4753 0.3981 1.5167 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3347 0.3981 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8247 1.4294 0.5909 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6698 1.0507 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3915 1.5466 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4107 1.3001 -2.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3640 0.3972 -2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5442 -0.1047 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6652 0.1948 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1871 -0.0444 -3.7573 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0956 -0.9157 -3.5824 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9187 -1.3573 -4.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3006 -1.6558 -5.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1152 -2.0236 -6.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4769 -2.0836 -6.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0753 -1.7785 -5.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2950 -1.4194 -4.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6913 -0.5608 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6913 0.6064 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5782 2.4078 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4878 2.0688 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4088 1.8860 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3818 -0.7399 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7838 -0.2657 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2374 -1.6030 -6.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6896 -2.2572 -7.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0894 -2.3908 -7.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7572 -1.1717 -3.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N
+ OpenBabel08191913463D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9163 0.0312 0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1813 -0.9914 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8005 -1.6538 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4821 -2.7260 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1206 -3.0983 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1088 -2.3770 2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7783 -4.1624 2.7045 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7700 -4.8306 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0838 -4.4016 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4357 -3.3832 0.0570 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.7807 -2.9755 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0963 -2.5434 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5105 -2.5514 -2.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6333 -2.6845 -3.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2729 -2.8094 -3.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8838 -3.1050 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0882 -5.0918 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7417 -6.1407 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4333 -6.5432 1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4758 -5.9144 2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1881 -7.7097 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0447 -1.3564 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5324 -2.6821 -4.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8865 -3.4272 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3404 -4.8019 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2569 -6.2397 3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2329 -7.4813 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0330 -8.5875 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8296 -7.8814 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0225 -6.5735 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2808 -7.6365 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 43 1 0 0 0 0
+M CHG 1 12 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C
+ OpenBabel08191913463D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9546 -0.0650 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0054 -0.2832 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5121 1.0552 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0054 2.1680 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4954 1.9498 -3.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5290 0.6836 -3.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1396 -0.3689 -2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1712 -1.6636 -3.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5928 -1.9389 -4.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9788 -0.9066 -5.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9530 0.4067 -4.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3649 1.5281 -5.7100 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2981 2.8818 -5.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8545 3.0233 -3.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7911 4.2940 -3.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1625 5.4016 -3.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0789 7.0286 -3.2794 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6015 5.2453 -5.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6685 4.0005 -5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5980 -0.8484 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3621 -0.4420 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3620 -1.0665 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5821 1.0552 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1554 1.2140 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3621 3.1102 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8147 -0.1718 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8684 -2.4660 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6181 -2.9493 -4.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2956 -1.1137 -6.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4570 4.4205 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8853 6.1029 -5.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0044 3.8827 -6.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O
+ OpenBabel08191913463D
+
+ 52 53 0 0 1 0 0 0 0 0999 V2000
+ 1.0915 -0.0205 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6182 -0.6192 1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2343 -2.0207 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0836 -2.6098 -1.1977 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4711 -3.9463 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1808 -4.2615 2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0037 -7.5001 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7295 -3.5077 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3
+ OpenBabel08191913463D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9785 -0.0908 -0.0360 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9385 -0.0908 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4452 -1.4528 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7231 -2.3593 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0662 -3.4727 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8139 -6.3147 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1069 -7.2009 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7558 -5.9341 1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0356 -5.7981 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1
+ OpenBabel08191913463D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0577 2.5980 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2090 3.6532 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7577 5.0362 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2425 6.1170 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5640 7.3718 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5352 7.5717 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0491 6.4578 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7971 -2.2342 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1816 -3.2616 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7582 -5.2296 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7447 6.5681 2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4007 -3.2275 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5397 -1.0452 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5797 -5.9788 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9276 -4.2313 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0220 0.0456 0.0862 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3920 0.0456 0.0862 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 6.1808 -1.1244 4.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cnc2c(c1C)nc1n2cccc1C
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9922 -0.0044 -0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2572 1.0260 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7252 1.2862 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0585 2.1472 -2.9542 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1065 2.7751 -2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5921 2.5149 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8732 1.6194 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3617 1.3165 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7080 3.2174 -0.9834 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0493 3.9560 -2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0434 3.7199 -3.0924 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1782 4.3860 -4.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2289 5.2233 -4.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1488 5.4326 -3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0881 4.8339 -2.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1552 5.1141 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4822 -0.7194 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3902 2.2215 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3434 0.8933 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6956 0.6215 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4632 4.2359 -5.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3342 5.7330 -5.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9579 6.1046 -3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1598 6.1582 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1131 4.8301 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9437 4.5512 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F
+ OpenBabel08191913463D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9644 0.0641 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2353 0.0641 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8006 0.0777 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6510 -0.5646 1.7470 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8374 0.8275 -1.4180 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2353 1.6799 2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1575 1.1968 2.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5906 1.9714 3.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7518 1.3151 4.6047 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0867 3.2221 4.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1912 3.6677 3.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7533 2.9050 2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8629 5.2331 3.6530 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6141 3.5157 5.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7617 4.2172 5.8207 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7805 3.7470 6.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7129 2.5489 7.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5409 1.8375 7.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4665 2.3405 6.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9219 2.0273 7.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9337 1.8505 7.1446 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6836 4.3187 6.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4594 0.9109 7.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 33 1 0 0 0 0
+ 31 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCOC[C@@H]1OC1
+ OpenBabel08191913463D
+
+ 47 47 0 0 1 0 0 0 0 0999 V2000
+ 0.9745 0.0674 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0522 -0.1765 2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5588 -1.4740 3.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0522 -1.5960 4.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5589 -0.4204 5.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0789 -0.4204 5.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5855 -1.7179 6.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0789 -1.8399 7.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5855 -0.6643 8.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0055 -0.6643 8.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4789 -0.5503 7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9722 0.7472 6.5557 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.8371 2.0368 7.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6708 2.0246 6.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6022 -1.2301 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4088 0.6511 3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4088 -0.0906 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6288 -1.4740 3.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2022 -2.3016 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4089 -2.5094 5.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2022 -0.5062 6.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4355 0.4072 6.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4355 -0.3345 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6555 -1.7179 6.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2289 -2.5455 5.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4355 -2.7533 8.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0089 -1.8399 7.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2289 -0.7501 9.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2289 0.2491 8.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1222 -1.3779 6.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5489 -0.5503 7.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3712 0.0416 6.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6747 2.5954 5.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7367 2.1022 6.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0211 -0.0887 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5311 1.2119 0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1297 2.3768 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7159 2.3154 -1.3881 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0108 3.5216 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0219 4.1461 -2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1464 3.1807 3.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2915 5.3941 -3.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4767 6.0802 -3.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4355 5.4692 -2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2924 4.1230 -2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6645 -0.2602 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6902 4.4216 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0077 2.3977 5.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0725 4.1985 4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7928 5.4642 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1803 4.7762 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4023 5.8061 -4.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5909 7.1059 -3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3348 5.9952 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1464 3.5527 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2ccccc2c2c1c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9213 -0.0593 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4147 -1.4669 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0318 -6.4537 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7827 -5.4385 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4057 -4.1126 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2512 -2.9935 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8108 -1.6822 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6445 -0.5545 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2564 0.7678 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0642 1.7905 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2696 1.5353 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6753 0.2559 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8662 -0.8155 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2701 -2.1983 -2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4719 -3.2253 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2585 -7.4685 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7060 -5.6571 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3314 0.9771 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7660 2.8021 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8869 2.3530 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6066 0.0720 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1977 -2.4056 -2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7823 -4.2323 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 3.0570 -0.5190 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4330 0.1120 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3700 -0.7730 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9140 -0.2750 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2480 -1.3830 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1750 1.0820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0790 1.9750 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2240 1.4550 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3531 3.7641 0.0130 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1500 4.1547 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2424 4.6189 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3568 5.0705 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5006 4.7944 -2.3010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6935 5.9399 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8017 6.1365 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5808 5.4908 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7430 5.6958 2.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2348 7.2023 2.3347 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 1.5310 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5427 -1.8289 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6329 6.4520 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1388 5.2250 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6201 2.5144 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 25 1 0 0 0 0
+ 20 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C
+ OpenBabel08191913463D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ -2.6410 -0.0330 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1887 2.2593 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2046 -2.1608 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)Cc1ccccc1Cl
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ -1.2677 -0.5837 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7743 0.8477 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8849 1.9214 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3568 3.2237 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7234 3.4761 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6234 2.4158 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1316 1.1213 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2636 -0.1952 1.2813 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6243 -1.0457 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6243 -1.1293 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6652 4.0402 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0822 4.4841 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6776 2.5973 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCCC(C=O)CC
+ OpenBabel08191913463D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+ -2.4505 -3.8735 -3.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5699 -1.8122 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7899 -0.6747 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3632 0.2613 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1432 -1.8026 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4614 -3.4439 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3632 -2.3950 -4.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7899 -1.6010 -4.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1432 -0.2714 -4.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5699 -0.1295 -5.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5699 0.5226 -4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cnn(c(=O)c1Cl)c1ccccc1
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0441 0.0126 0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6932 -1.6799 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3481 -2.7272 0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8173 -4.4080 2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7113 -5.5776 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3197 -6.6818 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0418 -6.7098 2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1911 -5.5762 3.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5721 -4.3998 3.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2250 -7.5733 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5160 -7.6212 3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7768 -5.6052 4.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6744 -3.5058 3.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic,mutagenic
+
+$$$$
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C
+ OpenBabel08191913463D
+
+ 67 71 0 0 0 0 0 0 0 0999 V2000
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+ 38 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(-c3ccccc3C3C2N3)c1
+ OpenBabel08191913463D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ 2.8390 1.5560 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5340 0.4710 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8080 -1.7210 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0940 -2.5890 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1694 -1.8329 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2
+ OpenBabel08191913463D
+
+ 33 38 0 0 1 0 0 0 0 0999 V2000
+ -3.9960 -0.4570 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7200 0.9090 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3690 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0030 -1.3840 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0149 -0.7836 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5320 1.6058 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2563 2.4317 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2411 -2.4272 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8363 -2.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6302 2.8387 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6919 1.9143 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3859 -0.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0304 -2.7183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4023 -4.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7251 -1.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9539 -3.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 31 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
+ OpenBabel08191913463D
+
+ 48 51 0 0 1 0 0 0 0 0999 V2000
+ -1.7349 3.1493 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7475 2.2304 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2890 0.8084 0.8280 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.8290 -0.1824 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4190 -1.4019 1.3043 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4168 -1.9779 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1674 -1.0444 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8228 0.3065 -0.5322 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.3401 0.0919 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6616 -0.9776 0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.2721 -2.1892 -0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.6011 -3.2475 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8711 -4.3955 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0485 -5.3215 1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8713 -5.1583 2.9792 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6081 -4.0093 3.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4982 -3.0002 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2733 -1.8324 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1263 -1.6672 3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8903 -0.4746 3.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7785 -0.2911 4.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2579 -2.6555 4.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5155 -3.8086 4.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4606 -1.8028 -0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4446 2.8589 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0152 4.1626 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0377 2.5208 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2190 0.8084 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0044 -0.4840 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5801 0.3138 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4942 -2.0995 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7766 -2.9197 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1171 -0.9195 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5995 -1.4673 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5969 1.0346 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8252 1.0118 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6902 -0.2410 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3492 -0.5680 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5748 -2.5884 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1820 -4.5882 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4739 -6.2235 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1962 -1.0683 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5130 -1.0692 4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2277 -0.3240 5.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2640 0.6581 4.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9367 -2.5120 4.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6197 -4.5611 4.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1123 -1.4298 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 24 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)NCc1ccc(cc1)Cl)Br
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9247 0.0529 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4180 -0.4780 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9246 0.4094 2.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0988 1.0075 3.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3699 0.5757 2.7064 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3252 -0.1161 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1990 0.9083 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2826 0.5602 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0002 1.5498 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6203 2.8719 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5184 3.2368 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8149 2.2340 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5338 4.1009 -0.9993 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5420 -0.4780 1.3702 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5680 1.0513 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5680 -0.5717 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9947 0.0529 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7747 -1.4763 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7099 1.1712 3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9403 -0.7671 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7902 -0.6899 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5639 -0.4669 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8315 1.2938 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2162 4.2607 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9732 2.4898 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNC(=O)CNc1ccc2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0582 0.0564 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5848 -0.8090 0.9629 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2603 -0.2786 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6839 -1.0531 2.9566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6275 1.1962 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5975 2.0050 2.1432 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9100 2.9703 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0889 3.8325 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2551 4.8318 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6061 5.0761 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6159 4.1917 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2209 3.1357 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9665 4.4404 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2813 5.4938 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3016 6.3666 -1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9826 6.1476 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7182 1.0027 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0782 0.0564 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8312 -1.7987 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1625 1.4444 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2426 1.3975 2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2307 1.8965 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1095 3.7040 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5142 5.4451 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9593 2.4532 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7420 3.7882 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3066 5.6641 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5670 7.1795 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2287 6.8178 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1
+ OpenBabel08191913463D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0899 -0.0067 -0.0434 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4599 -0.0067 -0.0434 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0729 -0.6227 0.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1949 0.7319 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3330 0.1295 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1607 0.8206 -2.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3335 0.2367 -2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1217 0.9269 -3.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7925 2.2368 -4.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6294 2.8461 -3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8097 2.1345 -2.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6407 2.7400 -2.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8389 2.0166 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2963 4.0978 -2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0820 4.7834 -3.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2581 4.2045 -4.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0730 4.9182 -5.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2846 4.2978 -5.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6410 2.9820 -5.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8056 2.4077 -5.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5822 3.1187 -6.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2323 4.4122 -6.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1058 5.0002 -6.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5837 -0.8668 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6036 -0.7590 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0073 0.4674 -4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9466 2.4571 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4117 4.5575 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8094 5.7781 -3.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8079 5.9137 -5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0856 1.4134 -5.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4714 2.6761 -6.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8551 4.9521 -7.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8485 5.9962 -6.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 34 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C1(C)OC1)Nc1ccccc1
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0586 -0.0740 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3295 -0.0740 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0895 1.1996 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9671 0.8365 1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0103 1.5600 -0.8678 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1045 2.6281 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0645 -1.3058 -0.3547 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3295 -2.5375 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6966 -3.7496 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0881 -4.8716 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0151 -4.8162 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6647 -3.5799 -1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3000 -2.4480 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9328 0.7703 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4416 -0.1063 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4407 1.5901 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3635 3.3020 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5301 3.4201 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0845 -1.3058 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3786 -3.8301 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5279 -5.8317 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4503 -5.6918 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1155 -3.4925 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9621 -1.4858 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccnc(n1)O
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0836 -0.0276 -0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3736 -0.7562 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6171 -1.6499 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8306 -2.7648 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6776 -2.5450 2.7598 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0748 -1.5382 3.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7078 -0.7124 2.2151 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2460 -1.2872 4.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0836 -0.0276 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1881 -1.5008 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0950 -3.7249 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8164 -0.5238 4.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 10 1 0 0 0 0
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+ 4 11 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9344 -0.0412 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4611 -1.3649 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8041 -2.0698 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5348 -1.5161 -2.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2975 -3.4867 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7079 -2.9684 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4952 -3.9820 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7313 -3.8044 1.8235 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2244 -2.6066 2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0436 -5.2208 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4760 -4.9518 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1832 -6.1520 -2.4436 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0834 -6.8368 0.6113 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5778 0.3266 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5778 0.5884 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0044 -0.0412 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4906 -3.7768 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4039 -2.4716 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C
+ OpenBabel08191913463D
+
+ 45 45 0 0 0 0 0 0 0 0999 V2000
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+ -0.3253 4.3632 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7489 5.2301 -1.8084 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6925 4.4732 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1491 3.5349 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1592 4.1146 2.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0158 5.5507 2.4333 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.1558 6.4588 3.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3535 5.8772 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5517 6.8031 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8488 6.5290 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9904 3.6511 3.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4910 3.9143 3.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9765 -0.0921 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8598 0.6382 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5668 0.8764 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1065 1.9132 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6798 0.9452 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5632 2.8818 -2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6698 4.2184 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7663 3.1805 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7369 4.2535 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2419 2.5391 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1442 3.4889 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3910 6.3246 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3250 7.7075 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7853 7.0311 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1033 7.4251 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6785 5.8537 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6114 6.7671 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8737 2.6107 3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9973 4.2107 4.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9133 3.8041 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5021 4.4758 4.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6257 2.8758 3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2834 4.2501 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 14 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=NCC(Cn1cnc2c1ncnc2N)O
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9716 -0.0717 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1897 -0.0717 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4606 -0.0717 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1956 -0.2847 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8284 0.8055 2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3340 0.7591 2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9788 -0.5532 3.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4255 -1.6842 2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0632 -2.7080 3.2699 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3622 -2.2449 4.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3035 -0.8319 4.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6202 -0.0739 5.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0262 -0.6895 6.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0835 -2.0378 6.3051 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7271 -2.8291 5.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7653 -4.2853 5.6171 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5384 0.5998 3.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9371 -1.2399 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2476 -0.2520 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0869 1.7608 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0755 1.5265 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7990 0.9141 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0003 -1.7647 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5025 -0.1004 6.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2528 -4.8784 4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3045 -4.7027 6.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2968 -0.2929 3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)OCC(=O)O)CCCl
+ OpenBabel08191913463D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0623 0.0197 0.0757 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8423 0.0197 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3489 -1.3438 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8589 -2.3725 -0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8142 -3.2018 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5859 -3.3336 -2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4988 -4.8152 -2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7003 -4.5924 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6072 -6.0673 -2.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4299 -4.9274 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4137 -2.5719 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7846 -2.9494 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0613 -1.6442 1.9175 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1989 0.2308 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4189 -1.3438 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9923 -1.5548 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8651 -2.7468 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0840 -4.6755 -4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5103 -5.0813 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0960 -3.5333 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3399 -6.7466 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.4459 -3.1429 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9709 -1.6667 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2474 -3.3564 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2674 -3.0945 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1occc(=O)c1O
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0858 -0.0328 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3758 0.7789 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1442 0.7789 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8176 0.8558 0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1637 0.8798 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8937 0.8542 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2480 0.7200 -2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8537 0.6513 -3.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8079 0.7032 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0792 0.6107 -3.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0858 -0.0328 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6835 0.9223 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9594 0.9344 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5407 0.5530 -4.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0651 -0.0522 -0.0551 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4351 -0.0522 -0.0551 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1701 0.9210 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4254 0.4109 2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5675 2.5421 2.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0147 2.3678 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3240 1.5465 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8072 1.3392 -1.0468 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.6263 -0.2229 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7091 1.1552 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0349 -0.1757 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0830 2.0596 3.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1136 3.1643 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8972 2.8730 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0864 -0.0483 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1510 1.9725 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9052 2.3535 3.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3916 3.4473 3.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6086 4.1264 4.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7517 3.8305 4.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2511 2.7155 3.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4931 4.5934 5.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9068 5.5456 5.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9028 5.7098 7.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7297 0.1438 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7297 -1.0020 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5526 1.7949 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4230 3.7207 3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9303 5.7894 8.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3527 6.5301 8.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4996 4.7896 8.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC
+ OpenBabel08191913463D
+
+ 60 60 0 0 0 0 0 0 0 0999 V2000
+ 1.0487 0.0371 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5421 1.4636 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0487 2.0588 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5421 1.2275 -2.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9779 1.2275 -2.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4679 2.6071 -2.8182 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5556 4.5518 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3695 3.9009 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6920 3.0625 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3616 1.5224 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2574 1.1029 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC(=O)c1ccc2c(c1)OCO2
+ OpenBabel08191913463D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9339 -0.0743 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2537 -0.9937 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2663 -0.9937 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9017 -1.8526 1.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0263 0.0336 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5517 0.2244 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2715 1.0357 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4114 1.6188 -1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8534 1.4428 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1894 0.6483 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0199 2.1339 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2503 2.8589 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2969 2.4084 -2.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3989 0.6488 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6415 -0.2440 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9403 1.1875 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5410 0.5052 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2477 2.6928 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1231 3.9067 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C
+ OpenBabel08191913463D
+
+ 51 55 0 0 1 0 0 0 0 0999 V2000
+ 0.9870 0.0678 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4924 -2.4977 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2262 -2.4891 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3060 -2.4171 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8665 -2.6119 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7170 -3.9809 -0.5181 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1013 -5.0808 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1522 -5.0369 -2.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1789 -3.6826 -3.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O
+ OpenBabel08191913463D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9448 -0.0156 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4714 -0.4708 1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8145 -1.7697 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0951 -2.6227 2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4429 -2.2298 2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8717 -0.8191 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1061 0.1822 2.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3100 1.1110 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1861 1.1474 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3544 -3.1187 2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7070 -2.7106 2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6762 -3.6246 3.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9970 -5.3053 3.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9987 -4.4213 3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7193 -4.8650 2.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5335 -3.4907 1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1718 -1.4846 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9109 -3.5421 1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3886 -6.1976 3.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6630 -0.6425 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9212 -0.7077 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1934 0.1565 3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5050 2.0008 2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1537 3.1053 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1498 1.3176 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4771 1.9373 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3979 -3.9453 4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6316 -3.1445 3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1919 -0.4687 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2738 -2.0666 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0982 -6.8136 3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/N=C/c1ccncc1
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9895 0.0992 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3045 1.1884 0.4775 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0111 1.1884 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7711 2.3969 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4566 3.7204 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2630 4.7407 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3386 4.5171 1.9169 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6223 3.2504 2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8875 2.1735 1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9895 0.0992 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5461 0.3377 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5978 3.9417 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0210 5.7487 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4659 3.0639 2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1722 1.1773 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C
+ OpenBabel08191913463D
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 0.9436 -0.0715 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2566 -0.8413 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9259 -0.7571 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3955 -0.7682 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7649 0.5672 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0582 -0.7601 3.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6497 0.6373 3.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9914 -1.8299 3.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8905 -1.9532 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 20 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCNCCC
+ OpenBabel08191913463D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@H](C(=O)O)N
+ OpenBabel08191913463D
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C
+ OpenBabel08191913463D
+
+ 47 47 0 0 0 0 0 0 0 0999 V2000
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+ 22 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3
+ OpenBabel08191913463D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+ -2.4886 -2.3071 7.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(o1)C
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ -1.1060 -0.0170 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCN(CCCC)N=O
+ OpenBabel08191913463D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cnc2c(c1C)nc1n2cccc1C
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ 16 17 1 0 0 0 0
+ 17 27 1 0 0 0 0
+ 17 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1
+ OpenBabel08191913463D
+
+ 46 48 0 0 1 0 0 0 0 0999 V2000
+ 1.0491 0.0662 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5425 -0.6954 1.2706 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.6545 -0.6983 3.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7649 -2.1976 3.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9532 -2.8518 2.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0772 -2.1200 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9381 -4.9695 3.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6654 -2.9275 4.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9920 -2.4951 7.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3235 -3.5427 6.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3646 -4.4225 7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1362 -4.0322 7.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6925 1.0743 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6925 -0.4058 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1191 0.0662 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5242 -0.6930 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5044 -2.6388 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1074 -2.0846 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0000 -6.0375 3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3744 -4.9044 8.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0770 -2.6327 7.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4226 -0.8320 6.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8797 -1.5340 7.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2643 -3.8406 6.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5263 -5.4480 6.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 45 1 0 0 0 0
+ 28 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N1C2C1c1cscc1-c1c2csc1
+ OpenBabel08191913463D
+
+ 20 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0501 0.0624 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5601 -0.4390 1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7333 -0.6520 2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5085 -1.8954 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0557 -3.4314 1.5940 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8362 -3.9709 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8929 -3.0222 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4715 -2.9395 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2084 -1.7291 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5695 -1.8111 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1547 -3.0156 0.5139 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7696 -4.1383 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0962 0.2724 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3883 0.1917 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5985 -1.5398 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6844 -4.9612 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1617 -0.9201 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7132 -5.2024 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)CC[C@@H]1OC1
+ OpenBabel08191913463D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4050 -0.7012 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9037 -2.1361 1.2987 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9629 -3.6328 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6632 -3.1615 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3064 -0.4929 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2794 1.0216 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4747 -0.6973 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0251 -0.1968 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6513 -1.2956 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8809 -3.3412 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3920 -3.2951 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8588 2.5282 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1296 2.5380 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1392 3.7523 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9234 1.1548 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4244 1.1586 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1611 2.3482 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5271 2.3490 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2144 1.1351 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5206 -0.0587 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1367 -0.0324 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.7663 -2.5998 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3735 -2.5845 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6671 -1.3295 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2270 -1.3138 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6325 4.6221 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3862 2.0801 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6403 3.2828 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0659 3.2731 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2842 1.1294 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8285 -3.5053 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2122 -0.4088 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6819 -2.2345 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccccc1)C
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0804 -0.0304 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5904 -1.2804 0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2548 -1.2379 1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0058 -2.1089 2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0319 -2.1802 3.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9905 -1.2819 3.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1531 -0.4061 2.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2540 -0.3656 1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9455 -2.5730 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7237 0.8018 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7237 0.0472 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1504 -0.0304 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9098 -2.6764 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0406 -3.0204 4.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6068 -1.2415 4.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9927 0.2572 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3599 0.3755 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5828 -2.6086 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0095 -2.6862 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5027 -3.3650 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(n1)cnnc2
+ OpenBabel08191913463D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ -2.3180 -0.7290 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3300 0.6260 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2080 1.3750 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0150 0.7190 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -0.6900 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1880 -1.3590 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2210 -1.3550 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3340 -0.6320 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3010 0.6850 -0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1670 1.3600 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2407 -1.2674 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1560 1.0955 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2953 2.3779 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2608 -2.4240 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1835 2.4297 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(=O)CO
+ OpenBabel08191913463D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0473 -0.0697 -0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5740 -1.4001 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0807 -1.9727 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8113 -3.0125 -1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7135 -1.3016 -2.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6985 -1.2960 -2.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0473 -0.0697 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9307 -1.9994 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4960 -1.4001 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0762 -0.2950 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1563 -1.8401 -3.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0375 -2.2368 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 5 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1)C(=O)O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9289 -0.0462 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2189 -1.0023 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8544 -1.8581 1.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3011 -1.0023 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9806 -1.1292 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3596 -1.4087 1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0467 -1.2191 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3172 -1.0317 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9525 -0.8807 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5666 -1.2097 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2106 -1.3875 1.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2670 -1.0023 -0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9289 -0.0462 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5056 -1.0252 2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8822 -1.8010 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8164 -1.0021 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4096 -0.6632 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2669 -0.9961 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2
+ OpenBabel08191913463D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9535 -0.0724 0.0509 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3235 -0.0724 0.0509 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9365 -0.9755 -0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0585 1.0103 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7272 1.4946 1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3362 2.5962 2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3041 3.2124 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7083 2.7508 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0691 1.6299 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7576 3.6574 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5994 3.7572 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5138 4.8043 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5576 5.7585 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7359 5.6766 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8675 4.6064 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9949 4.3464 2.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9699 0.9876 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0765 2.9542 3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3484 1.2573 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5442 3.0405 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1853 4.8829 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2471 6.5731 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7722 6.4030 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9345 0.0710 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4445 0.1612 1.4089 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4006 1.2927 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4607 1.7285 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2587 2.7605 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0258 3.4079 2.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9133 2.9452 3.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1205 1.8721 3.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6665 3.5340 4.6362 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4314 4.5396 5.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5439 5.0040 4.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7911 4.4167 3.0315 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3365 6.0789 4.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0731 6.6712 5.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0296 6.2637 6.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1953 5.2176 6.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8074 6.9566 7.9493 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9531 7.8251 6.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7996 -0.8800 2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5779 0.9100 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6499 1.2367 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0594 3.0808 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6962 1.5163 3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1516 6.4295 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3961 4.9107 6.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0449 6.6658 8.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4156 7.7281 8.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4229 7.5728 7.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3530 8.7012 6.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7027 8.0134 5.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4370 -1.8270 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8636 -0.9224 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3568 -0.6486 3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0612 -0.0254 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1804 -3.0707 -3.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9416 -3.6301 -4.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2296 -3.6178 -3.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4579 -3.1038 -2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4871 -2.5805 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0996 -2.5445 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8149 -4.3095 -1.8199 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.9378 -4.4218 -1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8928 -5.3077 -1.6458 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.2859 -4.1440 -4.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0640 -4.6699 -5.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7886 -4.6810 -6.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7282 -4.1639 -5.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2515 -6.8275 -7.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6655 -5.7596 -8.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1788 -2.3247 -2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4381 -3.2578 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7681 -1.5684 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2743 -4.1411 -4.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8826 -5.0724 -6.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3957 -4.9941 -8.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3161 -6.1223 -9.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 2.2281 -0.0321 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4476 0.7047 -3.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3691 1.8907 -1.9344 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.8226 -0.6050 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 9 1 11 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc(cc1)[N+]#N)CC
+ OpenBabel08191913463D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0619 -0.0443 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5552 1.0525 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0161 3.6918 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9337 4.6591 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6367 5.3274 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5499 5.0787 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4666 6.3966 -1.0360 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.5148 1.0525 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1607 3.1517 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8060 4.8751 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3882 5.6322 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9532 1.4623 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 10 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9362 0.0479 0.0603 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNc1nc(NC(C)C)nc(n1)Cl
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9818 0.0529 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4751 -1.3767 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9651 -2.1519 1.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0099 -2.7768 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0102 -3.4172 1.4888 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8699 -3.9948 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0298 -4.6865 1.7475 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2093 -4.7236 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7492 -3.9898 3.6988 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6647 -3.3720 4.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3958 -3.4318 5.8326 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 28 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nncc2c1cncc2
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9103 0.0053 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4370 1.3351 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7800 2.0804 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0103 2.1201 1.7696 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2639 2.6928 2.9289 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3167 3.2590 3.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0671 3.2656 3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2507 2.6611 2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5454 2.6600 1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4477 3.4038 2.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1080 4.2121 3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9689 3.8497 3.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5536 -0.3947 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5536 -0.5968 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9803 0.0053 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5644 3.7135 4.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8209 2.0402 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6829 5.0813 3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9093 4.0142 5.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 18 1 0 0 0 0
+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N
+ OpenBabel08191913463D
+
+ 26 26 0 0 1 0 0 0 0 0999 V2000
+ -1.9989 1.7584 -2.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7315 0.8269 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8157 -0.4205 -1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2248 1.3092 0.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2952 1.3092 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8019 1.7280 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0805 0.8025 -2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5730 1.2090 -3.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4991 3.5160 -2.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0015 3.0697 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6964 4.9480 -2.8759 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.4235 5.7758 -2.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3118 2.8793 -4.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7148 0.4121 1.2872 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2535 1.4330 -3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5815 2.3016 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6519 1.9972 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6519 0.3262 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9153 -0.2376 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7744 0.4853 -4.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7725 3.7816 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5192 2.1679 -5.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7348 0.4121 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3748 -0.5339 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 4 18 1 1 0 0 0
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+ 16 26 1 0 0 0 0
+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(c1cccnc1)C
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0611 0.0766 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2873 0.0766 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9973 -0.9116 0.7519 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2623 -1.9346 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1848 -2.5399 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5573 -3.6004 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0209 -4.0082 2.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0374 -3.4193 3.3667 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6469 -2.3920 2.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4673 -0.9116 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8547 -2.1987 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2754 -4.0936 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5420 -4.8412 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4626 -1.9086 3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8240 -1.0263 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8240 0.0137 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8239 -1.7223 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 10 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Nc1ccc(cc1)Nc1ccccc1)C
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9381 -0.0444 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4315 -1.4362 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9215 -2.3951 0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0338 -3.1681 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1712 -3.3845 2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6090 -4.4356 3.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6842 -4.9406 2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8665 -4.6343 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0628 -3.7146 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6338 -5.7867 3.4511 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3991 -6.0911 4.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3307 -7.4121 5.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4839 -7.5872 6.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3433 -6.6265 7.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3506 -5.3451 7.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3334 -5.0936 5.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0885 -1.4362 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5815 0.2375 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5815 0.6536 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0081 -0.0444 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7881 -1.7181 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8573 -2.8090 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3070 -4.8501 4.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6462 -5.1177 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2680 -3.4364 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4556 -6.1625 2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1760 -8.2264 4.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7309 -8.5660 7.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2298 -6.8396 8.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3700 -4.5264 7.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2665 -4.0850 5.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4452 -0.7383 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4452 -2.4160 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4452 -1.1544 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 33 1 0 0 0 0
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+ 17 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3
+ OpenBabel08191913463D
+
+ 44 48 0 0 0 0 0 0 0 0999 V2000
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+ 0.6265 -0.9109 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0999 -0.0014 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4435 -0.9109 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8028 -3.1261 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7765 0.4969 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9932 -2.3158 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3567 -7.9480 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0173 -2.6970 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3447 -1.9279 3.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0356 -2.3792 4.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6744 -7.2475 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3269 -7.4595 2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0964 -7.7999 4.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6511 -6.0031 6.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4399 -3.8595 6.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 25 43 1 0 0 0 0
+ 26 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ON1C(C)(C)CC(C1(C)C)C(=O)N
+ OpenBabel08191913463D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0474 0.0849 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5908 -0.6396 1.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7806 -2.1524 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3462 -2.7662 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0435 -2.4113 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7097 -1.6847 3.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8452 0.2243 1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8675 0.6708 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1802 -2.0634 3.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7429 -2.2261 4.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9516 -2.2414 1.8616 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3891 -2.2959 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1671 -3.8139 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2754 -2.6211 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8784 -1.9551 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2076 -3.4658 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9335 -1.9952 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3641 -3.7044 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0696 -2.8737 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3484 -1.6082 4.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6775 1.1444 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4681 0.4039 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3271 -0.4721 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0852 0.3060 3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4957 0.8297 4.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7368 1.5944 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -2.1109 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9384 -2.4955 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9371 0.0537 0.0563 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3071 0.0537 0.0563 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0421 -0.7753 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7012 -2.1078 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4920 -2.8746 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6761 -2.3588 2.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2989 -0.4872 2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5426 -3.1615 3.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0505 -5.2294 4.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2956 -4.7198 5.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6530 -3.4400 4.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6524 -6.5819 5.1340 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.4105 -7.2610 5.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2025 -3.8819 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4434 0.7758 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5672 0.5253 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0816 -0.8649 3.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2548 -4.8804 3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9677 -5.3231 5.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6031 -3.0542 5.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0801 0.0551 0.0234 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8601 0.0551 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3668 -1.3513 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8934 -1.7858 -1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4734 -1.7858 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9668 -2.7272 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4734 -2.2621 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8801 -0.6151 1.2402 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8801 -3.3645 2.1834 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8132 -2.7272 -0.4374 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2167 0.7178 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4368 -1.3513 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0101 -2.0140 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1168 -0.7957 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1168 -2.1131 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3234 -3.7172 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 2.3491 1.4188 -2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1091 2.1723 -3.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8327 3.4933 -3.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5273 3.9720 -4.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5963 3.3979 -5.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8538 2.1159 -4.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1324 1.5334 -3.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4627 4.0993 -6.1511 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.3866 0.8728 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2462 -3.7835 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7256 -2.3794 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0993 0.7444 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1554 4.0971 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1610 4.8611 -5.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6282 1.5582 -5.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3976 0.5561 -3.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)cnc4ccc3
+ OpenBabel08191913463D
+
+ 25 28 0 0 0 0 0 0 0 0999 V2000
+ 3.4590 -0.0470 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6600 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6600 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4020 1.2540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6530 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7390 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7390 -2.4250 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8670 -1.2220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4590 -0.0460 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7140 1.2190 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5284 -0.0121 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2575 2.1407 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1929 3.4538 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1929 3.4538 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4490 -2.1199 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2738 -3.3518 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4489 -2.1200 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5284 -0.0108 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2573 2.1408 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 2 0 0 0 0
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+ 15 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1cc2ccccc2c2c1c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0593 -0.0770 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8305 -1.4921 -7.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9740 0.0486 0.0834 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 1.7752 1.5103 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 53 1 0 0 0 0
+M CHG 4 1 -1 2 1 30 1 32 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc(cc(c1)c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7499 2.8143 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4212 0.3997 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6397 -1.9067 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5863 -3.3729 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2946 -5.1151 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6617 -4.6773 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9579 -2.9673 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4191 3.4566 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6054 5.7509 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1664 6.1426 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5821 4.2529 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0473 1.9863 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCNCC
+ OpenBabel08191913463D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9638 -0.0115 -0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4738 1.3540 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4904 0.9600 -2.7388 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9804 1.4376 -4.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5962 1.3540 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6238 0.7913 -4.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6238 2.4316 -4.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8571 0.4436 -3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8571 1.7853 -4.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8571 2.0839 -3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 0.0230 -2.7540 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2190 -0.5370 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4980 -1.1960 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6510 0.9220 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4730 1.5900 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0100 3.1190 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6689 3.5884 1.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1212 3.0072 2.5500 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5660 3.5115 2.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1151 1.4768 2.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9807 -3.1246 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4779 2.6681 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5336 -2.2654 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5964 -1.0163 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5732 1.4645 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4794 2.6600 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4843 3.4826 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0202 3.4715 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(n1)c1c(cc2)CCC2C1O2
+ OpenBabel08191913463D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ -2.7930 1.7830 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2383 2.7559 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6421 0.7887 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6817 -1.4384 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7000 -2.9003 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7743 0.1792 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1046 -0.1205 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCN(c1ccccc1)Cc1ccccc1)C
+ OpenBabel08191913463D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 19 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCCO
+ OpenBabel08191913463D
+
+ 57 56 0 0 0 0 0 0 0 0999 V2000
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+ -3.5274 4.7390 4.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5274 7.2194 4.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0474 7.2194 4.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0461 0.0876 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5727 1.4218 0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9158 2.2045 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1171 2.7998 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1425 3.4278 3.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4438 3.4670 3.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4716 2.8922 2.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2283 2.2350 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2361 1.6575 1.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7244 4.1398 5.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2041 3.5727 6.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5507 4.0829 7.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0630 3.5548 8.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2084 4.1833 9.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8525 5.3987 9.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7695 5.6870 8.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4345 5.1795 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9070 5.6819 6.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7073 6.6685 6.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5506 5.1624 5.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0945 5.7451 3.8713 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6894 -0.3424 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6894 -0.4877 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1161 0.0876 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1129 2.7782 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6572 3.8814 3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4714 2.9480 3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0486 1.1912 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1862 1.6868 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5552 2.6131 8.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8255 3.7526 10.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6673 6.0991 10.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6599 6.2569 8.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7355 6.5370 3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8309 5.3576 2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 9 29 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 20 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 17 2 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 30 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 31 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1
+ OpenBabel08191913463D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
+ 0.9707 0.0758 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2607 0.8561 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7410 0.3457 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2824 1.0818 2.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3153 0.5263 3.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8846 2.3220 2.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1132 2.8969 2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6984 2.1560 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5641 4.3231 2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0225 4.9946 3.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6628 4.9461 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8471 5.3724 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5328 3.1243 3.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1562 4.3167 4.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8376 5.9222 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0522 6.3608 1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6502 6.0473 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4771 5.6066 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4780 5.0665 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5234 5.8205 -2.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6997 6.7659 -2.3739 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.5767 6.6281 -1.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.0199 7.9368 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4561 9.0329 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1601 8.5063 -2.1606 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9707 0.0758 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0837 -0.6560 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7326 1.0717 4.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4702 2.5777 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1894 6.2715 2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5607 4.7416 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1305 6.5562 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4418 6.0264 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8300 7.9985 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7141 10.0365 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 27 1 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 19 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 15 2 0 0 0 0
+ 13 14 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 32 1 6 0 0 0
+ 22 23 1 0 0 0 0
+ 22 33 1 6 0 0 0
+ 23 24 2 0 0 0 0
+ 23 34 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCNc1ccccc1C(=O)C
+ OpenBabel08191913463D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9430 -0.0683 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3397 -0.0511 -1.7521 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9430 1.4354 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4531 2.6285 -1.8853 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4083 3.5905 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2176 4.1432 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0141 5.2856 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0896 5.6151 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2570 4.9838 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4377 3.9457 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7122 3.1971 -3.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6959 3.5323 -4.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8103 2.0476 -3.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5864 -0.9470 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5864 0.8002 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0130 -0.0683 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0130 1.4354 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5864 1.4456 -3.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5498 2.7890 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5303 3.7427 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7248 5.9271 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7923 6.3372 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0371 5.3028 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8332 1.2846 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8082 2.4044 -3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1547 1.6447 -4.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 8 9 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O
+ OpenBabel08191913463D
+
+ 40 42 0 0 1 0 0 0 0 0999 V2000
+ -1.0277 2.4455 -3.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3332 2.7115 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9717 1.7690 -1.7296 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.1225 0.9353 -1.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3111 0.1414 -0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4390 -0.6958 -0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7145 -0.1212 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3751 -0.3865 -2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6455 0.1395 -2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4141 -0.0994 -3.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6178 0.4643 -3.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1772 1.3167 -2.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2457 1.8911 -2.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4525 1.5240 -1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2066 0.9640 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5366 1.2701 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2835 0.7156 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6672 1.0123 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5719 0.9966 0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.4442 1.9784 0.7273 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1497 2.7172 -0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.0322 3.5885 -0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7882 2.8618 1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7060 0.1723 1.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1145 1.5132 -3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9248 2.6072 -3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4260 3.7091 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6151 0.7936 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4312 -0.4434 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9111 -1.0078 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0215 -0.7341 -4.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1729 0.2745 -4.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9790 1.9249 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7643 0.6329 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4804 1.5410 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5476 1.4593 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0052 3.3242 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7872 3.0508 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6255 3.3549 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8585 -0.3384 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 2 27 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 3 28 1 1 0 0 0
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+ 7 17 2 0 0 0 0
+ 8 9 2 0 0 0 0
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+ 9 15 1 0 0 0 0
+ 10 11 2 0 0 0 0
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+ 15 16 2 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 19 35 1 6 0 0 0
+ 20 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 20 36 1 1 0 0 0
+ 21 22 1 0 0 0 0
+ 21 37 1 6 0 0 0
+ 22 38 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0123 0.0691 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2773 0.2148 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6726 1.1811 2.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0172 1.3259 3.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1148 0.5064 3.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5136 -0.4667 2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8031 -0.6001 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5713 -1.2689 3.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8875 -2.1314 2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3101 -1.2047 4.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0152 -0.2728 5.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8729 0.6429 4.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5573 1.5067 5.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7879 -0.2145 6.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8414 -1.0682 6.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1478 -2.0010 5.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3847 -2.0677 4.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5023 -0.0320 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0323 0.0691 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5102 1.8119 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2890 2.0622 4.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.3379 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5549 0.4982 7.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4338 -1.0237 7.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9747 -2.6673 5.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6249 -2.7830 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 7 22 1 0 0 0 0
+ 8 9 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 17 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 14 2 0 0 0 0
+ 12 13 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 24 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 17 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1N)S(=O)(=O)C
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.6980 1.2670 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4730 0.6730 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7110 1.3690 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9180 0.6960 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8880 -0.6790 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7180 -1.3950 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4890 -0.7250 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7240 -1.3950 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4566 -1.5811 -0.0566 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2912 -1.2116 1.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2251 -1.2083 -1.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1291 -3.3613 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5258 0.7059 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6989 2.4389 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8464 1.2278 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7409 -2.4647 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5916 -0.8615 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7523 -2.4145 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5456 -3.6196 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5918 -3.6219 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0564 -3.8946 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C
+ OpenBabel08191913463D
+
+ 92 95 0 0 0 0 0 0 0 0999 V2000
+ 1.0206 0.0466 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5139 -1.3789 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2682 -1.7165 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6354 -0.6683 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3661 -0.9837 3.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1621 0.6634 2.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5051 1.6427 2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0166 1.7940 3.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 33 35 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1C(F)(F)F
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(c2c1nccc2)F
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC
+ OpenBabel08191913463D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
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+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3
+ OpenBabel08191913463D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9103 0.0345 -0.0275 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 5.1091 -2.4618 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1C=CN(C1/C=N/O)CCOCC#C
+ OpenBabel08191913463D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0673 0.0414 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5773 -1.0025 -0.8504 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6092 -1.0741 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7949 -2.2909 -2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0313 -5.1525 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1587 -3.2363 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0738 -2.6984 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0010 -2.2370 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2180 -0.2365 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0663 -6.2216 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9715 -4.7739 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2989 -2.9206 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0432 -2.8614 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9412 -1.8584 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1
+ OpenBabel08191913463D
+
+ 43 48 0 0 0 0 0 0 0 0999 V2000
+ 1.0553 0.0833 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5486 1.5100 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1820 1.8340 -1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4183 3.8136 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9250 4.4101 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4466 3.5678 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6041 5.5698 -3.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7543 5.7886 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2517 6.6230 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0856 7.9510 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4220 8.5597 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9274 7.7513 -2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2591 8.3217 -3.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6986 -0.5011 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6517 3.8136 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7750 4.3980 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0010 6.1981 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0003 3.2382 -5.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4490 11.5255 -2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1126 10.5563 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 27 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9471 0.0504 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4404 0.8887 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2903 0.3588 -2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0505 2.1788 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4235 4.6481 3.3123 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1169 5.8629 3.8664 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6171 3.8944 3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8727 2.6484 3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5904 -0.9533 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5904 0.4639 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0171 0.0504 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4555 2.8749 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7920 1.1426 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2756 6.2140 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2417 4.0564 5.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@@H]1CN(C[C@H]1Cl)N=O
+ OpenBabel08191913463D
+
+ 15 15 0 0 1 0 0 0 0 0999 V2000
+ 1.0682 0.0730 0.0037 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8482 0.0730 0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3948 -1.2064 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6496 -0.7904 1.4581 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8216 0.7278 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3968 1.2253 0.8806 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3863 2.8050 0.0604 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4857 -1.6380 2.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2328 -2.8346 2.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1471 0.1603 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6636 -1.6481 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6499 -1.9307 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2213 1.2212 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5058 0.9225 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8003 1.3600 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1cccc2N
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0107 -0.0881 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2757 1.1774 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6415 2.0647 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0114 3.2115 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0331 3.5368 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4569 2.6347 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7511 1.4223 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1779 0.5299 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9290 1.0982 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7610 2.1504 2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5255 2.8905 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4200 4.0154 0.9788 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5007 -0.9662 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4772 1.8442 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3485 3.8959 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5365 4.4712 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9538 -0.5155 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8527 0.7238 3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6050 2.3616 2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2418 4.5991 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2189 4.2122 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(C(=O)NNCc1ccc(c(c1O)O)O)N
+ OpenBabel08191913463D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9729 -0.0658 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4996 0.3293 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0063 -0.6451 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5263 -0.6451 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1617 -0.3203 3.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2613 -1.0208 1.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9064 -2.7580 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6917 -5.9471 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1913 -5.5054 2.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0603 -3.2650 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7629 -1.9444 1.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4078 -3.6379 4.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2813 -1.0208 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3714 -3.0315 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9584 -2.8157 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2490 -5.4027 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9483 -6.9784 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4154 -1.6051 2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2630 -4.2344 4.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6127 -5.9388 4.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8563 -0.8899 4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8563 0.7016 3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccccc1C
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0359 0.0285 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2620 0.0285 0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9970 1.3011 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0597 1.4781 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7728 2.6767 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3938 3.6861 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3147 3.4812 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5891 2.2980 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4418 2.0945 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3430 0.7036 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6173 2.8144 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9269 4.6137 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0313 4.2581 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5509 1.8931 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6539 1.2674 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3030 2.9781 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc(c1)/C=N/c1snc2c1cccc2
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8830 2.5474 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1982 2.5811 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9003 3.8726 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5919 4.9186 -0.7719 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4177 5.9173 -0.5345 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2971 5.5259 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9529 4.1857 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7196 3.5095 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7548 4.1472 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0817 5.4252 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3803 6.1243 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9463 0.0738 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3245 3.4600 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4833 2.5011 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3311 3.6339 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9155 5.8899 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6542 7.1323 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)c1nc2c(o1)cccc2
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0263 -0.5303 0.8852 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3517 -0.3090 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3471 0.3795 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0327 0.6019 -1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4975 0.7606 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6829 0.4067 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7457 -0.2921 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5561 -0.6564 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4729 1.2995 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6007 0.6746 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6891 -0.5360 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5663 -1.1942 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc2c(c1N)cccn2
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9294 0.0430 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4394 -0.6224 1.1595 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4057 0.1139 2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4090 0.8665 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2288 1.4528 2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0079 1.2566 3.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9209 0.4474 4.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1561 -0.0993 3.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9775 -0.9484 3.7852 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7039 0.2629 5.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2566 1.2557 6.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4520 1.8203 6.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8071 1.8206 4.8866 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5728 1.0516 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5728 -0.4812 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9994 0.0430 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6858 -1.5950 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5670 1.0085 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0400 2.0618 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1717 -1.1141 4.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5698 -1.3718 3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1563 -0.5727 6.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7638 1.5557 7.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0923 2.2610 6.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9374 0.0266 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4807 1.2802 0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4360 2.3646 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2370 3.2097 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0417 4.3732 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1279 4.5157 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3021 3.6079 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4770 2.5156 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0973 5.5923 1.2173 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.9083 6.3887 2.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2121 5.7059 0.4291 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9374 0.0266 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5221 1.4611 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5381 3.0017 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7500 5.1948 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0925 3.7502 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6750 1.7800 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0342 -0.0933 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5275 -0.6010 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2031 0.1431 2.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8826 -1.9527 1.8075 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1696 -2.3272 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5780 -3.6301 1.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8991 -4.0126 1.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8360 -3.1004 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 -1.7985 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1331 -1.4178 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2384 -3.5088 1.1933 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6775 0.9024 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6775 -0.7315 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1042 -0.0933 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1872 -2.5784 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8594 -4.3361 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2009 -5.0067 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1644 -1.1010 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8435 -0.4122 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5243 -4.4589 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9256 -2.8422 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 13 1 0 0 0 0
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+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1c2ccccc2cc2c1cccc2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ -0.0170 -2.5880 -0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 -0.8380 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2280 -0.1700 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4790 -0.8550 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6660 -0.1850 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6810 1.2230 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5130 1.9230 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2300 1.2670 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0080 1.9770 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2160 1.2770 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2270 -0.1620 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5020 -0.8450 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6630 -0.1670 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6660 1.2580 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4800 1.9340 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4856 -1.9247 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5869 -0.7290 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6148 1.7453 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5491 2.9923 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0116 3.0469 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5220 -1.9147 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5896 -0.7007 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5912 1.7948 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5010 3.0036 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 23 23 0 0 1 0 0 0 0 0999 V2000
+ -1.3349 -0.8088 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6201 -0.1612 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7097 -1.2155 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2785 -2.2917 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0582 -1.7072 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0403 -0.7222 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9257 -1.5468 0.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.5734 -1.7076 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3374 -2.9378 0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0313 -1.5663 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5679 -0.0666 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5009 -1.2492 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4541 0.2792 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9237 0.5963 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6144 -0.7597 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8757 -1.6560 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0455 -3.0339 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(C(=O)N(c1ccccc1)CC)c1ccccc1
+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
+ 16 15 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(c1cccc(c1)OC(=O)N(N=O)C)CC
+ OpenBabel08191913463D
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+ 36 36 0 0 0 0 0 0 0 0999 V2000
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+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N
+ OpenBabel08191913463D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0748 -0.0644 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5682 0.3319 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1625 -0.4692 -2.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9354 1.6862 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0595 2.3423 -2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2277 3.5375 -3.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5195 4.0685 -3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5113 3.3966 -2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2378 2.2040 -1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2089 1.5638 -1.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8675 4.2660 -4.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4075 3.3638 -5.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9696 2.1507 -4.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3159 1.2101 -5.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1468 1.4641 -7.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5821 2.6875 -7.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2101 3.6267 -6.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3767 2.9845 -8.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8656 4.0909 -9.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7825 1.9584 -9.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5071 0.5469 -7.9913 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7182 -1.0434 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7182 0.6358 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1448 -0.0644 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0474 1.9331 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7376 4.9914 -3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5059 3.7911 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0006 0.6920 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1521 1.9511 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6593 4.5228 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4666 5.1572 -4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1303 1.9531 -3.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7202 0.2709 -5.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7718 4.5529 -6.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2371 1.0518 -9.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8313 1.7625 -9.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5648 2.3384 -10.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3701 0.7388 -8.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9167 -0.3389 -7.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 3.0570 -0.5190 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4330 0.1120 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2240 1.4550 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0790 1.9750 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3531 3.7641 0.0130 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2424 4.6189 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1604 4.4255 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3568 5.0705 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5006 4.7944 -2.3010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6935 5.9399 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8017 6.1365 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5808 5.4908 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7430 5.6958 2.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2348 7.2023 2.3347 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1750 1.0820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9140 -0.2750 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3700 -0.7730 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2480 -1.3830 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 1.5310 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0609 2.1217 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9165 3.7643 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6329 6.4520 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1388 5.2250 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5427 -1.8289 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6201 2.5144 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 18 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 19 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(CCC)N=O
+ OpenBabel08191913463D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9293 -0.0255 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4226 -0.9880 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9293 -2.3887 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4226 -2.8270 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0474 -2.8270 0.6712 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7824 -4.0713 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6563 -3.8880 2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6440 -2.7587 1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7574 -1.6250 0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9836 -1.6250 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5726 -0.3340 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5726 0.9606 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9993 -0.0255 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6474 -0.9880 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7793 -0.6794 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5726 -3.0662 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9993 -2.3887 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7792 -3.8130 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7793 -2.1495 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3976 -4.3112 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0871 -4.8663 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1913 -4.7937 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0411 -3.6480 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2592 -2.9986 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2592 -2.6296 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1090 -1.8529 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1nccn1C
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+ 3.5724 -1.6777 -2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7284 -0.7518 -2.4299 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7110 0.0184 -3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0766 -2.9584 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6338 -1.9373 -4.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1874 0.6003 -3.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0119 -0.6546 -3.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cnc2c(c1)C1OC1C=C2
+ OpenBabel08191913463D
+
+ 18 20 0 0 0 0 0 0 0 0999 V2000
+ -2.6160 -0.6320 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5810 0.7530 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 1.4110 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2130 0.6890 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2520 -0.7040 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 -1.3540 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8630 -1.4980 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0820 -1.2560 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3860 -0.0210 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1770 1.1550 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0190 1.4560 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5380 -1.1416 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4769 1.3117 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5012 -2.4234 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4428 -2.2795 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9031 0.3091 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0116 1.7833 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3
+ OpenBabel08191913463D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0106 -0.0714 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0326 2.2039 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC
+ OpenBabel08191913463D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0602 0.0564 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5535 0.0813 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6313 -4.2063 -3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7045 -3.7421 -3.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8139 -2.3821 -4.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9385 -1.5579 -3.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7684 -5.0530 -5.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2745 -4.8668 -6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 41 1 0 0 0 0
+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC
+ OpenBabel08191913463D
+
+ 79 81 0 0 0 0 0 0 0 0999 V2000
+ 1.0918 0.0019 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6185 1.2965 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1251 2.3056 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6266 2.0123 0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1929 2.2335 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4772 1.4082 -1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1082 1.7850 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 1.7217 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2655 0.4027 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6899 -0.1791 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0339 0.5530 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9675 -0.1744 -1.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8625 1.8598 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8636 2.5051 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4011 1.8650 -2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0315 1.1859 -2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1469 -0.2390 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1756 -0.8806 -1.9504 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1637 -0.3540 -1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9450 0.8761 -0.4848 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4862 -0.9956 -1.2621 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9082 1.9209 -1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2869 3.2519 -2.8984 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4821 4.0925 -2.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3031 3.6449 -1.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3679 5.4793 -2.7587 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6827 2.6450 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2512 3.7983 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9087 3.7474 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4821 4.0128 0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9559 3.0853 -2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1243 3.3531 -2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0918 0.0019 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9751 1.5616 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4515 1.2965 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6226 2.2209 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2346 1.9929 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6235 1.1194 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8633 -1.1669 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3981 0.6348 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6273 -0.2509 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8045 2.3660 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0069 1.9938 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0963 1.3340 -3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2966 1.1511 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8146 -0.8073 -2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7110 1.2844 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0273 1.3213 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6380 -1.8491 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2522 -0.5873 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6046 1.9555 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9271 4.2966 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2238 2.6826 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9127 5.7899 -3.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2561 6.1311 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0734 4.1072 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3560 3.9908 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1762 2.9746 -4.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5104 5.7838 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6007 5.3568 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0303 4.7302 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5367 4.2437 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4776 4.9505 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3421 4.4244 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8917 3.3822 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0477 2.1325 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2465 3.0590 -3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2228 2.3480 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5883 3.4407 -3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5991 4.0212 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 41 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 42 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 39 76 1 0 0 0 0
+ 40 77 1 0 0 0 0
+ 40 78 1 0 0 0 0
+ 40 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)oc(=O)cc2C
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0960 -0.0245 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3610 -0.7104 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7726 -0.5274 2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2135 -0.5985 3.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2386 -1.5098 3.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4850 -1.9011 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7281 -1.3777 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5037 -2.8177 1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1958 -3.2759 2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1304 -4.1141 2.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9349 -2.8809 3.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9754 -2.0132 4.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7199 -1.5939 5.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5860 0.4515 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1160 -0.0245 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7990 -0.3385 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1728 0.0079 4.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0346 -1.5180 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5193 -3.2757 4.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7180 -1.8508 5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8550 -0.5365 5.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4070 -2.0992 6.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 19 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0741 0.0444 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5674 0.3579 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1633 1.3789 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9225 -0.5199 2.5732 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7676 -1.7009 2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9012 -1.5964 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7241 -2.6920 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3529 -3.9442 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1972 -4.0317 2.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3925 -2.8900 2.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2206 -3.0296 3.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1053 -4.1824 4.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6561 -5.3618 4.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8208 -5.2731 3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5876 -6.4343 3.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7298 -6.3195 2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0943 -5.1551 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1961 -7.6285 3.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0723 -7.7017 4.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3163 -6.5864 4.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4658 -0.2373 3.8336 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7174 0.7865 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7174 -0.9184 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1441 0.0444 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1519 -0.6494 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6116 -2.5926 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3915 -2.1730 3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9838 -4.2348 4.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3247 -7.1905 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9624 -5.1344 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7847 -8.5085 3.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7858 -8.6351 4.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5562 -6.6571 5.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7992 -0.9309 4.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1
+ OpenBabel08191913463D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 0.9487 0.0800 -0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2196 0.0800 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4734 -1.7584 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3514 -2.6387 -1.0521 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4980 -2.6188 -2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9243 -1.2119 -2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.9188 -2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0775 -0.2132 -2.5206 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3611 -3.6082 -2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9546 0.4635 1.1827 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2196 0.8471 2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5868 -0.0962 3.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1163 0.3614 4.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3294 -1.5376 3.4001 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6911 -2.2028 2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6338 -3.2667 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5609 -3.8325 3.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8370 -2.6045 4.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5958 -2.1579 5.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6072 -2.1112 6.3767 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6177 -1.7800 4.3682 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5868 2.2706 2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2196 3.2139 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4369 4.5579 1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1840 5.0505 0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8001 3.9727 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8172 2.8556 0.3585 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8093 0.3479 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0618 -2.0194 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0702 -1.8462 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0605 -2.8910 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2217 0.4189 -3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2779 -3.5931 -2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7625 -4.5917 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2016 -3.3363 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9746 0.4635 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1676 0.7882 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9213 -4.0272 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6241 -4.3003 3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3035 -4.5871 3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5845 -2.8262 5.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6269 -1.8175 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4506 -1.4803 4.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0518 2.5498 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6388 2.3296 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7429 5.1193 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2650 6.0204 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5210 4.0419 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 51 1 0 0 0 0
+ 27 28 2 0 0 0 0
+ 27 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)c1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9820 -0.0980 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3
+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1
+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC
+ OpenBabel08191913463D
+
+ 80 79 0 0 1 0 0 0 0 0999 V2000
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+ 30 80 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c2c1n(C)c1c2cccc1)C
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0470 0.0616 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5403 -1.3454 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6390 -1.5710 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0765 -2.8669 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3298 -3.9433 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3422 -2.4307 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9302 -3.7433 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9100 -4.6368 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1102 -6.0218 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2350 -6.4898 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1673 -5.6572 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0472 -4.3248 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8205 -5.3516 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6903 0.3908 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6903 0.7228 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1170 0.0616 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2404 -0.7398 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0072 -3.0189 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4028 -1.3267 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2300 -1.2923 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7330 -0.4153 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3869 -6.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3904 -7.5467 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0362 -6.0820 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8111 -3.7074 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1086 -5.8551 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9360 -5.8880 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7623 -5.3028 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1C[C@H]1c1ccc(cc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7790 -0.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.8733 -1.0026 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6038 -2.1838 -1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7424 -2.7792 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8797 -2.1503 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0572 -0.9552 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0328 -0.3733 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9348 -2.7244 -3.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5964 -2.9007 -4.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5427 -3.6508 -5.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7880 -3.8680 -4.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0757 -3.6099 -3.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1565 -2.9983 -2.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4932 -0.9269 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2758 -0.7919 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3237 -0.7085 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6234 -2.6076 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6775 -3.8106 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0074 -0.4659 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1705 0.5957 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7006 -2.5056 -5.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2273 -4.0713 -6.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5319 -4.2268 -5.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0303 -3.8882 -3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4276 -2.7404 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=C(C)C(=O)C(=C(C1=O)C)C
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0534 0.0553 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5467 -1.0391 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6831 -2.3130 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1483 -2.5983 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4060 -3.3503 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2100 -4.5154 -0.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3384 -3.1329 -2.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1891 -1.9207 -3.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0852 -0.7176 -2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3373 0.4214 -2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1196 -1.7314 -4.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4386 -4.3137 -3.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6967 -0.1234 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6967 1.0045 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1234 0.0553 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1172 -2.1698 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4569 -2.1698 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1985 -3.6561 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0240 -2.0886 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7119 -2.2801 -5.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0023 -0.6921 -5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4528 -4.3740 -4.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2830 -4.1822 -4.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5563 -5.2163 -3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)C
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 2.9140 -0.0110 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4130 0.0020 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6880 -1.1830 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6840 -1.1770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4120 -0.0060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6980 1.1870 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6880 1.2000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9080 -0.0110 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2611 -0.5087 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2714 -0.5282 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2794 0.9946 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2091 -2.1175 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2058 -2.1111 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2301 2.1153 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2090 2.1346 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2618 -0.5129 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2641 -0.5203 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2680 0.9966 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0541 0.0214 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3250 0.0214 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0575 -1.1014 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8306 -1.8378 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7917 -1.2894 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3510 1.1676 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9733 1.0150 0.5224 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8554 2.4611 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5435 1.8858 0.6173 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.5250 -2.1443 1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3981 -2.3643 4.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6158 -1.6638 3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7137 -0.7054 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4124 1.7194 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1805 3.2817 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3007 -0.4561 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3525 -3.6300 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0471 -5.1463 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1867 -4.2923 4.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6750 -1.8943 5.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1059 -0.7637 3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 32 1 0 0 0 0
+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1c2ccc3c(c2cc2c1cccc2)cccc3
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9870 -0.0670 0.0731 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7670 -0.0670 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2737 0.3294 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5554 2.0256 3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1742 1.6813 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6758 2.6802 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5383 3.9708 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8987 4.3094 2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4006 3.3857 3.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2916 -1.0204 5.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8103 -1.9912 6.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8247 -3.3144 6.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3272 -3.6272 4.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1237 -1.0461 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1236 0.6330 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3790 -2.3141 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2045 -4.0335 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3858 1.3346 4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4025 2.4314 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1527 4.7217 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7743 5.3173 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6880 3.6742 4.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2923 -0.0066 6.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2045 -1.7334 7.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2231 -4.0806 6.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3583 -4.6458 4.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1O)C(=O)C
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0877 -0.0083 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6144 -0.6973 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0848 -0.0475 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2332 -0.7207 3.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8005 0.0309 4.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0225 1.3828 4.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6765 2.0194 3.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1141 1.3072 2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2589 1.9752 0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1778 -0.6549 5.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9773 -1.9017 5.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7950 0.1505 6.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1164 0.9212 7.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7106 0.5919 6.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9925 -0.4947 7.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)O)C
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 3.1020 0.4830 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0970 -1.5970 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6880 0.7020 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3734 -2.6297 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6319 1.3628 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0740 -0.5892 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9704 -0.6156 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3
+ OpenBabel08191913463D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1cc(cc(c1N)CC)c1ccccc1
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 17 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=CC2CCCCC2c2c1cccc2
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9285 -0.0693 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2
+ OpenBabel08191913463D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCO
+ OpenBabel08191913463D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0511 -0.0710 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5444 0.7081 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5777 2.7484 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6944 0.3880 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6944 -1.0785 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1211 -0.0710 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5256 0.7081 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9011 0.2490 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6944 2.6877 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 11 1 0 0 0 0
+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0408 -0.0317 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5674 1.2687 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O
+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4
+ OpenBabel08191913463D
+
+ 43 47 0 0 0 0 0 0 0 0999 V2000
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+> <Mutagenicity>
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+$$$$
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2
+ OpenBabel08191913463D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+ -0.5187 -6.6979 8.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCC[C@@H]1OC1
+ OpenBabel08191913463D
+
+ 49 49 0 0 1 0 0 0 0 0999 V2000
+ 1.0537 0.0339 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9531 0.0568 0.0676 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3231 0.0568 0.0676 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.8462 2.4982 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2590 3.6852 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(cc1)ncn2C
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9166 -0.0162 0.0527 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 4.0390 -0.4696 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8434 -4.6781 3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9443 -4.3768 2.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9818 -5.2440 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7772 -2.5564 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4241 -0.9541 3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3604 0.5492 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9184 -5.6460 3.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9989 -4.8309 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2470 -5.3112 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9997 -6.2206 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CC[C@@H]([C@H](C1)Br)Br
+ OpenBabel08191913463D
+
+ 18 18 0 0 1 0 0 0 0 0999 V2000
+ 0.9218 0.0012 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1480 0.0012 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0242 0.1723 -1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8951 0.7702 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1989 1.4645 -4.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0638 3.1237 -3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6959 2.5237 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3846 2.7804 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)Nc1snc2c1cccc2
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0155 0.0680 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5088 -1.3277 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0155 -2.3071 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1896 -2.9672 1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4607 -2.4906 0.9890 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4160 -1.7271 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3851 -0.4366 -0.1252 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4610 -0.0941 -0.8040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2265 -1.1859 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5366 -2.2519 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1164 -3.5378 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3047 -3.7251 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9612 -2.7014 -1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4520 -1.4496 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6588 0.3611 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6588 0.7574 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0855 0.0680 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5612 -1.3277 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8655 -1.6208 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8007 -3.1478 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6197 -4.3571 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7396 -4.7027 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9052 -2.8912 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9859 -0.6639 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC
+ OpenBabel08191913463D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 0.9279 -0.0230 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4212 1.3953 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9112 1.9094 -1.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9279 4.1678 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0628 7.9219 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8756 8.1429 -3.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2982 5.9599 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3592 6.3655 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4747 5.6279 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3101 8.6203 -3.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7379 0.9110 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7379 2.2837 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5312 2.4219 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9579 2.7961 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
+ OpenBabel08191913463D
+
+ 50 53 0 0 1 0 0 0 0 0999 V2000
+ 2.6960 0.6200 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3670 0.5440 0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.5510 1.7370 -0.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.7660 1.6820 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4220 0.5540 -0.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.7670 -0.7360 0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.7020 -0.7520 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.4450 -1.8630 -0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8980 0.5640 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3627 3.2066 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1080 2.3482 2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3921 2.6095 3.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8908 3.8080 4.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5246 5.9112 4.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2190 6.6150 3.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7347 7.8206 7.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2358 9.1181 7.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1279 1.4667 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4978 1.7075 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3394 0.6027 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8263 -0.7821 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7643 -0.8275 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3139 -1.8120 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3921 -1.8241 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3572 1.4644 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3915 -0.2806 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9777 0.5152 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4812 1.4501 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3812 1.9031 5.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2600 5.0418 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9575 5.3001 9.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7425 7.2445 9.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1802 8.1032 5.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6084 9.9349 7.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8340 9.1277 7.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5785 9.2137 8.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 30 49 1 0 0 0 0
+ 30 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(Cl)Cl
+ OpenBabel08191913463D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 1.0806 -0.0531 0.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8606 -0.0531 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4540 -1.2897 -1.1086 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4540 1.5477 -0.4777 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2173 -0.2721 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)CNC(=O)C(Br)C
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9386 -0.0565 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4653 0.1428 1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1276 -1.0872 3.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0807 -2.9402 5.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0516 -2.6075 8.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9337 -1.9230 9.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2697 -3.9008 7.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9033 -3.7630 6.3284 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2373 -5.0571 7.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5819 0.7322 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5819 -0.9956 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0086 -0.0565 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1795 -0.9466 3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1725 -1.5908 5.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5432 -2.0842 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7362 -1.0530 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4605 -3.8097 5.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1012 -3.2382 5.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3215 -4.0724 8.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8777 -5.1323 8.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6869 -5.9675 7.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8285 -4.8854 6.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC
+ OpenBabel08191913463D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 1.0434 -0.0841 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5534 0.2324 1.3171 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9166 0.2324 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4200 -0.8478 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1566 -0.4151 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2017 0.1797 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4703 1.4591 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6334 2.2478 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4189 1.6118 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5562 2.0542 1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3229 3.2494 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4189 3.3407 1.9768 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9197 4.3981 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8388 4.4878 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8638 3.5104 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7288 5.5587 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8745 5.5414 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5606 -0.8659 -2.3903 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -0.3541 -2.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1214 1.7096 -1.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4044 3.0179 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6868 0.6512 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6868 -1.0499 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1134 -0.0841 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8934 -0.4686 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2871 0.0194 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4711 -0.9900 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9068 -1.7664 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.3338 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2394 -1.2681 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9609 1.3694 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6958 5.4493 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1931 3.8254 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5534 4.7871 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5773 5.3278 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3562 6.4962 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2366 4.2137 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5830 3.5515 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3909 5.0059 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0413 -1.5559 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8938 0.5299 -3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2245 -0.1173 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5288 -1.0891 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8138 3.7284 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1704 3.0779 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4424 3.2331 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 51 1 0 0 0 0
+ 27 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9742 -0.0966 0.0025 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7542 -0.0966 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4527 1.0942 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5636 2.6362 0.0062 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7765 1.1020 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4761 -0.0203 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8428 -1.2481 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4562 -1.2933 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5969 -2.8521 -0.0083 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7936 -2.7528 0.0128 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2546 0.0519 0.0162 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCOC(C1)O
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 4.2804 -1.6849 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5056 -3.6406 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4964 -2.1950 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5370 -3.7928 0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0070 -1.5820 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4501 -3.1131 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1873 -3.3147 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2721 -4.3043 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5155 -1.9383 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1883 -2.0947 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7522 -3.1738 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCC(=O)N1c1ccc(cc1)Cl
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -2.2750 0.5720 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1630 0.1070 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7800 -1.3810 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0020 0.8670 -0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0071 2.3339 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5927 3.0960 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6064 4.4832 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0250 5.0774 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0627 6.8094 -0.4948 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1507 -1.8883 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1909 -1.9071 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2073 -1.8806 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1100 -1.8009 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0428 2.6163 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0585 5.0808 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0959 4.8213 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0790 2.3526 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913463D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1652 -1.6965 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6069 -0.6234 4.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+ -1.2760 -0.7370 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6690 0.6960 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5689 -2.4203 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1
+ OpenBabel08191913463D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9294 -0.0708 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3745 -0.0708 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4011 -1.5006 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5105 5.2061 -4.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8598 4.9969 -5.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9654 4.2255 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8696 5.5638 -2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7395 3.5918 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1c2ccccc2c(c2c1cccc2)CCl
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+ 4.3738 5.2901 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5400 5.7693 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1903 5.2391 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1C[C@H](C)N([C@@H](C1)C)N=O
+ OpenBabel08191913463D
+
+ 24 24 0 0 1 0 0 0 0 0999 V2000
+ 1.0309 0.0846 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2570 0.0846 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9670 -0.4612 -1.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1589 -1.3167 -1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8856 -2.6340 -1.7977 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1398 -3.5103 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5299 -2.3538 -3.1956 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3372 -1.4988 -3.2709 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6112 -0.1802 -2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0066 -1.2130 -4.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2427 -2.8433 -4.3220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8710 -2.5564 -5.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9863 -0.8186 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3903 -1.5167 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0775 -3.1464 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3991 -3.7135 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9486 -4.4313 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9485 -2.9986 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5099 -1.9968 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4190 0.3324 -3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7347 0.4329 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8162 -2.1347 -5.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1389 -0.5894 -4.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8336 -0.7150 -5.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 13 1 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1)C(F)(F)F
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9669 0.0660 -0.0674 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3369 0.0660 -0.0674 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9499 -0.2205 -1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0719 0.4095 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1825 1.2342 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9910 1.2075 2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5961 0.7588 3.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4541 0.0070 3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6803 -0.1215 2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0345 -0.6967 4.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9886 -1.5450 5.0920 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8433 0.2047 5.6783 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9045 -1.3654 4.5077 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4085 1.8368 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9920 1.5766 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1406 0.9720 4.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7538 -0.6543 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 13 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1COC(C(C1O)O)NCCc1c[nH]c2c1cccc2
+ OpenBabel08191913463D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O
+ OpenBabel08191913463D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
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+ -1.2663 -1.0936 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7213 -1.8655 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O
+ OpenBabel08191913463D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+ 25 40 1 0 0 0 0
+ 25 41 1 0 0 0 0
+ 25 42 1 0 0 0 0
+ 26 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O
+ OpenBabel08191913463D
+
+ 34 35 0 0 1 0 0 0 0 0999 V2000
+ -1.2250 -1.3750 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9060 -0.9630 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5740 -0.5670 -0.5270 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.1030 1.7140 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4210 1.2880 0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4389 0.7027 -2.1483 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0324 1.0536 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2822 2.3310 -2.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5877 1.6178 -3.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9129 0.1447 -2.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9983 1.9662 -3.2517 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.2945 3.0713 -3.6928 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3817 0.7713 -3.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0225 1.1234 -4.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6758 -2.1748 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1012 -1.7691 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7731 -0.2848 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2463 -1.9385 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7447 0.3423 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3132 1.2152 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0673 2.5316 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0620 2.0221 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7902 0.0092 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4164 3.1413 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8411 3.3177 -3.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9507 -0.3737 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6575 -0.7926 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(CC(=O)c1cccc(c1N)O)N
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0813 0.0386 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1487 -1.1793 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6554 -0.6415 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1487 0.7778 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9746 1.7344 1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3457 1.0528 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8720 1.8778 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0587 1.5667 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5054 -2.1784 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7254 -0.6415 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2987 -1.2620 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2083 2.3303 3.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6009 2.7855 3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1121 1.7479 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3472 -0.6664 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2928 -0.5285 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8859 -0.4043 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6587 -0.3268 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2987 0.6256 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=O
+ OpenBabel08191913463D
+
+ 4 3 0 0 0 0 0 0 0 0999 V2000
+ 1.0873 -0.0482 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4518 0.9007 -0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5523 -0.8472 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1573 -0.0482 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CC[C@H](C1)O
+ OpenBabel08191913463D
+
+ 16 16 0 0 1 0 0 0 0 0999 V2000
+ 0.9926 -0.0576 0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2188 -0.0576 0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9288 -1.2347 0.4372 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0612 -1.3687 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4785 -2.8456 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1736 -3.5476 0.8236 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5171 -2.5473 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3248 -3.7318 1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8561 -0.6830 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7592 -1.1642 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9281 -3.2507 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2088 -2.9531 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3441 -4.5181 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8077 -2.6804 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4523 -2.6512 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1378 -2.8456 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccccc1c1ccccc1
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8311 3.3418 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3804 4.6297 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2850 4.9216 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4669 3.9971 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8608 2.7656 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9463 0.0738 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3213 3.0603 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0391 5.4224 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8455 5.8325 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0902 4.2361 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0736 2.0312 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic,mutagenic
+
+$$$$
+CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C
+ OpenBabel08191913463D
+
+ 45 49 0 0 0 0 0 0 0 0999 V2000
+ 0.9233 0.0140 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4167 -1.2655 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3140 -1.2074 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7839 -2.6145 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3304 -3.7597 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4860 -3.6948 1.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6976 -5.1087 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3102 -6.8104 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5608 -8.9209 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6484 -8.1198 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7276 -2.8073 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0847 -4.8136 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1
+ OpenBabel08191913463D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0875 -0.0424 0.0235 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4575 -0.0424 0.0235 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0705 -0.8662 -0.6465 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1925 0.9453 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5529 0.9453 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3129 -0.0760 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2627 -0.7659 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6074 -0.4634 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5808 -1.1806 2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2580 -2.2304 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7019 -1.4674 -1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9921 1.7692 -3.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6522 0.7454 -3.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1540 -2.9513 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2323 2.3150 -3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4051 0.4972 -4.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1016 -1.3047 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8447 -2.5773 -3.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 34 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1
+ OpenBabel08191913463D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
+ -4.4080 0.6460 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4980 1.6830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1630 2.4460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1640 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6180 0.8260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3160 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6930 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6360 -0.9870 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9970 -0.6750 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1700 -2.3690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8470 -2.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1200 -1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4930 -1.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4740 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0480 0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0040 1.5370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3320 1.2250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7520 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8470 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4546 0.8683 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8422 2.6961 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4837 3.4668 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8760 2.9568 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7242 -1.4599 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8827 -3.1671 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5279 -3.6753 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6937 2.5610 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0593 2.0098 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7986 -0.3238 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1835 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 2 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 22 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 17 28 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 29 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 30 1 0 0 0 0
+ 20 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C
+ OpenBabel08191913463D
+
+ 45 47 0 0 1 0 0 0 0 0999 V2000
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+ 2.3415 0.0659 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1015 -0.7334 1.0718 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9754 -1.7684 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2623 -1.0492 3.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4062 -1.2272 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5104 -0.3588 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6707 0.6977 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7167 1.8986 3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5665 1.8015 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7973 -1.6118 4.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3529 -0.3206 4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3529 -1.7090 3.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 29 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9303 -0.0039 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0783 6.0947 1.9446 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2898 7.0657 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0712 5.9518 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6175 6.1243 1.0140 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2060 7.6979 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9420 8.0551 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1149 8.5570 -0.3191 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.2414 8.1622 -0.5994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7033 9.7989 -0.7258 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5736 -0.7423 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0003 -0.0039 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1849 3.2822 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1691 5.5559 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7277 1.7371 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7581 5.0874 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4951 8.9914 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C
+ OpenBabel08191913463D
+
+ 49 49 0 0 0 0 0 0 0 0999 V2000
+ 0.9996 -0.0822 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2705 -0.0822 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0305 -1.3906 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C
+ OpenBabel08191913463D
+
+ 38 38 0 0 1 0 0 0 0 0999 V2000
+ -2.6696 8.7256 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1762 7.3202 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2922 6.3062 -1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7988 4.9008 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2922 3.9553 -2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7722 3.9553 -2.5970 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.2655 4.3548 -1.2207 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.5864 6.6153 -1.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2655 2.5637 -2.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6706 7.0478 -1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6322 5.7978 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6222 1.8653 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6222 2.2825 -3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1135 7.6412 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1135 7.2993 -2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8369 6.0113 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 37 1 0 0 0 0
+ 16 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC
+ OpenBabel08191913463D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 0.9722 0.0696 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9556 0.8031 -2.3949 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8222 1.5874 -4.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6044 1.8156 -3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6156 3.9235 -3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6297 8.6683 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2112 6.2223 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4809 4.6020 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7822 0.5750 -3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5756 2.4021 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccc2c(c1)sc(n2)N
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9670 0.0612 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4604 -0.2962 1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9337 0.6596 2.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8478 0.9361 3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2105 1.1292 4.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0966 1.2275 2.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4981 1.1239 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1598 0.9330 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7228 1.2573 0.4691 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9127 1.4571 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4503 1.4145 2.9712 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1797 1.6072 1.4275 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6104 1.0331 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6104 -0.6590 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0370 0.0612 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6096 -0.2962 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8170 -1.2681 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1975 0.8580 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5906 1.2045 5.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7625 0.8533 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4639 1.6068 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8785 1.7240 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 11 13 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O
+ OpenBabel08191913463D
+
+ 55 58 0 0 1 0 0 0 0 0999 V2000
+ -0.0350 2.5596 3.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0685 2.6964 2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9686 2.2596 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0392 3.7343 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1079 -1.0325 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2626 -3.9977 3.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 35 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(Cl)ccc(c1C(=O)O)Cl
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9522 -0.0028 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2657 -3.3537 3.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1299 -2.1333 2.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5788 -1.6841 2.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4388 -2.4288 3.2631 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9716 -0.4323 2.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9201 -4.3714 3.8997 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5955 0.9250 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5955 -0.8096 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0222 -0.0028 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5384 -3.2992 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8369 -4.7545 3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9248 -0.1368 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 12 1 0 0 0 0
+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C
+ OpenBabel08191913463D
+
+ 44 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0741 0.0524 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6007 0.7694 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1074 2.2013 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6242 -0.4160 2.7691 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1074 0.1052 -2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6174 -1.2796 -2.4160 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1074 -1.9220 -3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6274 -1.9220 -3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6008 -3.3538 -3.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6008 -1.1545 -4.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0741 0.0524 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4693 0.7694 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4712 0.0306 3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9574 -1.7946 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9841 -2.4623 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9841 -2.3896 -4.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9841 -0.9141 -3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4692 -3.3538 -3.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9574 -3.8215 -4.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9574 -3.8941 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4692 -1.1545 -4.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9574 -0.1465 -4.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9574 -1.6221 -5.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0817 0.0573 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3526 0.0573 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2032 0.2905 1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5633 0.4145 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5539 0.0638 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2392 -0.1857 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c2ccccc2cc2c1cccc2
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ -1.3968 4.7556 -3.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CS(=O)(=O)O
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9564 0.0688 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3531 1.6855 -0.6042 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8632 1.9690 -2.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1774 1.6855 -0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5997 -0.6887 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCNCCCCC
+ OpenBabel08191913463D
+
+ 34 33 0 0 0 0 0 0 0 0999 V2000
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+ -3.0782 -1.0619 4.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0782 0.6838 4.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3115 -0.2111 5.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3115 0.7279 3.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
+ OpenBabel08191913463D
+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
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+ 27 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)c(N)c1c(n2)cccc1
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9301 0.0711 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1951 0.6368 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1434 2.4426 2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3087 1.8103 3.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7083 0.5266 2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9148 -0.0256 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8017 -0.0957 3.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2049 -1.3808 2.4367 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5241 0.4517 3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1271 1.7344 4.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0353 2.3567 4.1511 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9233 2.2856 5.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0360 1.6395 6.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4492 0.4226 5.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7368 -0.1998 4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1739 3.3762 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1847 -0.9601 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6455 -1.7987 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0439 -1.8544 2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6474 3.2205 6.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6178 2.0839 6.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3347 -0.0422 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0640 -1.1355 4.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][Cl](=O)(=O)=O
+ OpenBabel08191913463D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 1.0008 0.0349 0.0937 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6808 0.0349 0.0937 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1820 1.4305 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1820 -0.4471 1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1820 -0.8786 -0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 2 0 0 0 0
+ 2 5 2 0 0 0 0
+M CHG 1 1 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=CCC(CC1)C(O)(C)C
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 2.5150 0.0040 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0070 0.0790 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3091 0.9484 2.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2567 -1.4497 2.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1721 -0.1122 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5270 1.4507 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8591 -0.0883 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5630 -2.1561 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7618 -2.2774 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1351 -1.5103 3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2987 -1.4764 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0505 -0.1728 3.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CC(C)(C)N(C(C1)(C)C)O
+ OpenBabel08191913463D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.8517 -1.6210 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6741 -2.6546 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1632 -4.6218 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3925 -3.6467 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913463D
+
+ 43 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9392 -0.0138 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1734 -0.5470 -3.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H](c1ccccc1)[C@H](N)C
+ OpenBabel08191913463D
+
+ 24 24 0 0 1 0 0 0 0 0999 V2000
+ -0.6646 -0.1259 -2.8488 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5237 -0.8590 -2.5901 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.5335 0.4467 -3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5162 -0.8026 -5.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5463 1.5287 -3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CCC(CCC=C(C)C)C
+ OpenBabel08191913463D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+ 2.2467 0.0902 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1cc2c(n1)cc(cc2)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -3.3470 0.0040 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8960 -0.0720 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7565 -0.9845 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5356 -1.1139 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 13 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1
+ OpenBabel08191913463D
+
+ 29 31 0 0 1 0 0 0 0 0999 V2000
+ -6.6184 2.4289 4.7501 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2579 1.8278 3.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6637 2.3819 2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2957 1.7615 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5089 0.6197 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1110 0.1077 2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4947 0.7123 3.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7561 -2.6085 -0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.2794 -2.9683 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4338 -4.1742 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0725 -4.9905 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8506 -1.0534 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
+ OpenBabel08191913463D
+
+ 66 66 0 0 0 0 0 0 0 0999 V2000
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+ -1.1219 -2.6364 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6285 -2.8454 -2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1219 -4.1776 -2.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6286 -5.3010 -2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9580 -3.0498 -2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0278 -7.6961 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7217 -8.2438 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O
+ OpenBabel08191913463D
+
+ 45 46 0 0 1 0 0 0 0 0999 V2000
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+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6775 -0.0262 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1snc2
+ OpenBabel08191913463D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9048 -0.0129 0.0277 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2748 -0.0129 0.0277 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0098 0.3934 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4881 0.9907 3.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8808 1.5274 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1430 1.2006 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9370 1.8703 -0.2146 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1679 2.5867 0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0292 2.3262 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7447 -0.6731 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0557 1.1919 4.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 14 1 16 -1 20 1 22 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2
+ OpenBabel08191913463D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1
+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
+ OpenBabel08191913463D
+
+ 76 79 0 0 0 0 0 0 0 0999 V2000
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+ 35 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913463D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(N(N=O)O)CC
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0407 0.0525 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4940 -0.3981 -2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6840 -0.9371 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6840 0.7169 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1107 0.0525 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5360 0.5146 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8907 1.5042 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9517 0.4327 -4.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8507 -0.7234 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8507 -1.0625 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6440 1.6720 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0707 1.0077 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6440 1.3329 -3.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc(c(c1)Cl)Cl
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0324 -0.0946 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3033 -0.0946 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0633 0.5094 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0780 -0.1723 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6639 0.3298 -2.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2341 1.5444 -3.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2331 2.2727 -2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6429 1.7322 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7896 3.8219 -3.4025 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9570 2.1449 -4.9070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8383 -0.5198 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4204 -1.1030 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4365 -0.2174 -3.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8656 2.2690 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9443 0.0249 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1372 1.9315 -2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8346 3.5581 -4.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5647 4.5697 -5.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5876 0.8181 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0143 0.0249 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8516 1.4581 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4625 3.3136 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1308 1.5352 -2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8284 3.1635 -4.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3207 4.9899 -5.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9493 5.1809 -4.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 18 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCN(CC1)C
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9292 -0.0544 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1554 -0.0544 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5704 -1.9366 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5302 -3.4268 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7875 -3.8820 -0.7978 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9298 -3.2249 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9998 -1.7132 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8121 -5.3332 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3493 -1.7429 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0736 -3.4630 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8937 -1.4739 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0046 -1.2667 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7427 -5.6323 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0066 -5.6420 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7052 -5.7899 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ccc(cc1)N=Nc1ccc(cc1)NC
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0149 -0.0714 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5249 -0.0607 -1.4543 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3202 -1.1595 -1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0855 -1.7764 -3.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1339 -2.6271 -3.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0781 -3.1029 -2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2149 -2.4950 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3046 -1.5594 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9357 -4.2257 -3.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8342 -4.6565 -2.4100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6919 -5.7792 -2.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0637 -5.7390 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7048 -6.9863 -2.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1714 -8.0142 -3.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8221 -7.9627 -3.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1047 -6.8250 -3.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9847 -9.1524 -3.9034 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4329 -9.1668 -3.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6583 -0.9489 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1640 -2.9041 -4.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0427 -2.7517 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3898 -1.1493 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5908 -4.8458 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6902 -7.1048 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3175 -8.8208 -4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0636 -6.7813 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5442 -9.9323 -4.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9565 -9.2176 -4.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6828 -10.0193 -3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7136 -8.2740 -3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3070 0.0006 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9851 0.5895 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3876 0.5997 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0824 1.2017 -2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3857 1.8164 -3.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9885 1.8167 -3.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3031 1.1942 -2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1228 2.4668 -4.1696 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -7.3490 2.4676 -4.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4398 3.0719 -5.1915 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8138 -0.4447 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9260 0.1366 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1524 1.1953 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4536 2.2975 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2336 1.1717 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCCOc1ccc(cc1C)Cl
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9506 0.0571 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2406 -0.9778 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8761 -1.9040 -1.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2794 -0.9778 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7860 -1.0452 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2794 0.1608 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7527 1.3505 0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4097 1.6389 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9235 2.8722 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5370 3.1554 -2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6432 2.1712 -2.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1186 0.9334 -2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4883 0.6391 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9255 -0.7633 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1489 2.5068 -4.6071 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9506 0.0571 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6360 -0.0814 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6360 -1.8267 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8560 -1.0452 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4294 -1.9416 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6360 0.1134 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2094 0.1608 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8402 3.6381 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1650 4.1235 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2063 0.1838 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7830 -1.0226 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1297 -1.4466 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1740 -0.8156 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCOCC
+ OpenBabel08191913463D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9601 0.0689 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4868 0.8604 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9935 2.2850 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8868 1.4935 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3801 2.0709 1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9601 0.0689 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8435 0.4539 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5832 0.8604 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9568 1.4935 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3101 2.0709 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7368 1.4745 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br
+ OpenBabel08191913463D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0789 0.0360 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3498 0.0360 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2880 1.2504 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5619 0.7917 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4399 1.5254 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5411 -0.7205 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2693 -1.1540 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0141 -2.5090 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2153 -3.1234 -0.4904 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0275 -3.4316 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3030 -2.9937 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5555 -1.6422 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3568 -1.0246 1.1115 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7431 -4.2918 0.8104 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6605 -5.3494 0.0241 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)nc[nH]2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9240 -0.0264 -0.0594 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2940 -0.0264 -0.0594 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.3241 2.8188 2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8253 2.5312 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1667 1.6144 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9653 3.2970 0.7348 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1210 4.0062 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1727 3.7868 2.7641 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6798 0.8017 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8306 2.4297 3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5338 1.3782 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9277 4.6952 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9136 -0.0005 -0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1845 -0.0005 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0927 -0.1861 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)C(=O)O
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12
+ OpenBabel08191913463D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 10 1 12 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 16 17 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC=C(Cl)Cl
+ OpenBabel08191913463D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 2.2090 -0.4400 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5460 -1.0020 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4280 -0.1630 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2070 1.5460 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0410 -0.7120 -0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3412 -2.0522 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cccc2c1cccc2[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 3.1160 1.6440 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3000 0.8280 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2720 -0.1810 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6170 -1.5110 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6100 -2.4940 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7170 -2.1530 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0990 -0.7770 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0960 0.2280 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4740 1.5930 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7960 1.9490 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7950 0.9620 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4560 -0.3620 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5191 -1.3772 -0.0237 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.6958 -1.0326 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1951 -2.7083 -0.0268 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6476 -1.7983 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8860 -3.5278 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4661 -2.9167 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2799 2.3522 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0693 2.9834 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8260 1.2479 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 13 15 1 0 0 0 0
+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1
+ OpenBabel08191913463D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
+ 3.6976 -1.1190 -0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0388 0.0791 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4768 0.3966 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0394 1.5318 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2177 1.9681 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9451 1.2224 -1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3576 0.0787 -2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1464 -0.3441 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3127 1.6015 -2.3219 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.8075 2.6349 -1.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0346 0.8002 -3.1668 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.0899 1.2638 -0.5802 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0762 2.7034 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7668 2.4175 -1.5320 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.3522 2.5941 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7630 3.8450 -1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6302 3.8398 -2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2808 2.8599 -2.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6189 1.6687 -2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7071 1.5625 -2.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6209 2.0332 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8481 -0.4954 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7390 -1.2786 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5549 0.4129 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1582 2.7587 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3117 4.7345 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1960 4.6888 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2726 2.9912 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1411 0.8067 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2246 0.6401 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC[N+](C)(C)C
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0662 0.0589 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5929 -0.9212 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0996 -2.2912 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5696 -2.2912 0.4453 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0596 -1.9809 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0596 -3.6161 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0596 -1.2765 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0662 0.0589 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9496 -0.6953 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4771 -0.9212 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7429 -3.0297 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7029 -2.7194 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1296 -1.9809 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7029 -1.0164 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7029 -3.8420 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1296 -3.6161 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7029 -4.3546 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7029 -1.5024 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7029 -0.3121 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1296 -1.2765 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 4 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O
+ OpenBabel08191913463D
+
+ 59 63 0 0 0 0 0 0 0 0999 V2000
+ 0.9341 0.0537 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4607 -0.9055 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9674 -0.5532 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9674 -0.5532 -2.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9674 -0.5532 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9674 -0.5532 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9674 -0.5532 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9674 -0.5532 -2.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9674 -0.5532 -2.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9341 0.0537 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8174 -1.8764 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6093 -0.9055 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 32 33 2 0 0 0 0
+ 32 57 1 0 0 0 0
+ 33 58 1 0 0 0 0
+ 34 59 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9370 0.0642 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4303 -0.5822 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0764 0.1813 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4064 -0.4376 -3.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1932 -1.8801 -3.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3304 -2.6085 -2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6316 -1.9700 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1957 -2.7701 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4945 -2.4863 -4.8719 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9848 -1.7798 -5.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1980 -0.3385 -5.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9011 0.2697 -4.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1231 1.7662 -4.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7441 0.4234 -6.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0514 -0.2174 -8.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8444 -1.6572 -8.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3229 -2.4285 -7.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1333 -3.8002 -7.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4533 -4.3934 -8.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9665 -3.6371 -9.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1630 -2.2834 -9.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5803 -0.4880 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2160 1.2347 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3733 -2.1175 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5385 2.2869 -5.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1591 1.9893 -4.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8281 2.0757 -3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9046 1.4771 -6.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4475 0.3502 -8.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7400 -4.3905 -6.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3048 -5.4451 -8.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2121 -4.1114 -10.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5589 -1.7095 -10.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC=C(C)C
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9257 -0.0511 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1966 -0.0511 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9566 0.7395 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3170 0.7395 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0770 1.5301 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0770 -0.0511 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7316 -0.6077 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4216 1.2961 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6922 0.8657 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6922 2.2627 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3817 2.0186 2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8185 -1.0867 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8185 0.3104 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1290 0.0663 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 6 13 1 0 0 0 0
+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC=C(Cl)Cl
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0017 0.0061 0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2726 0.0061 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0326 -0.7568 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)c1ccc(cc1)CC1CO1
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 55 55 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
+ OpenBabel08191913463D
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+ 68132 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C
+ OpenBabel08191913463D
+
+ 95101 0 0 1 0 0 0 0 0999 V2000
+ -1.5866 -1.9351 -8.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1659 -1.0374 -7.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4090 -5.5144 3.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9940 -8.6394 0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7519 -9.3364 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0600 -10.7507 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3994 -10.8429 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0168 -9.5116 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4419 0.2300 -5.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 43 95 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)C(=O)O)O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ -2.8820 0.0360 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4530 -0.0090 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7360 1.1860 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6600 1.2050 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3560 -0.0190 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6510 -1.2390 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7520 -1.2050 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3945 -2.5644 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6652 -2.5800 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6694 -3.7853 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7290 0.0300 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3634 0.9345 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4199 -0.8304 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2693 2.1136 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1910 2.1328 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2953 -2.1267 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1585 -4.6573 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2593 -0.8176 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)N(c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8131 0.4658 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3264 1.8426 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2441 2.2726 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8630 3.5038 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4003 4.3657 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4458 3.8991 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8873 2.6554 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7400 -0.6683 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5068 -0.7912 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5566 -1.7334 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6234 -2.6754 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7916 -2.5328 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8273 -1.5543 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 1.9107 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4650 1.7234 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7689 3.7539 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7533 5.3748 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1292 4.5113 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0913 2.3390 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3221 -0.2250 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3517 -1.6788 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2924 -3.5057 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8932 -3.1926 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1404 -1.5059 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 20 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1
+ OpenBabel08191913463D
+
+ 74 76 0 0 0 0 0 0 0 0999 V2000
+ 0.9929 -0.0302 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5196 -0.4048 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7680 0.3664 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7660 0.0179 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2177 0.2988 -0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1195 -1.3664 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3598 -1.8602 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8865 -2.2077 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7893 -3.0827 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4995 -3.8572 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5968 -4.7323 -1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4894 -5.0439 -2.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0072 -4.7680 -4.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1451 -5.5493 -4.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2974 -5.2581 -3.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8444 -5.5634 -2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0302 -4.3895 -3.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8410 -3.5109 -2.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6980 -3.7958 -3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1447 -3.4972 -5.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0017 -3.7821 -6.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8126 -2.9034 -5.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2132 -1.4412 -5.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 74 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(Cl)c(cc1Cl)O
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+ -0.6905 -1.8160 -3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7444 -0.0695 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2438 -0.3405 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7998 -1.7908 -5.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(CO)(CO)CO
+ OpenBabel08191913463D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+ -1.0152 -1.1701 -2.5653 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6651 0.8503 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6652 1.0888 -3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC(=O)Cc1ccccc1)C
+ OpenBabel08191913463D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1
+ OpenBabel08191913463D
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
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+ 33 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC([N+](=O)[O-])Cl
+ OpenBabel08191913463D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 0.9935 0.0947 0.0314 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7735 0.0947 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2635 -0.0575 -1.3461 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 3 1 5 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)c1ccccc1N
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1
+ OpenBabel08191913463D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O
+ OpenBabel08191913463D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccccc1C
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C
+ OpenBabel08191913463D
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1[nH]c(=O)n(cc1F)C1CCCO1
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N1CC1
+ OpenBabel08191913463D
+
+ 8 8 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C
+ OpenBabel08191913463D
+
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+ 49108 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cnc2c(n1)c1ncn(c1cc2)C
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9785 -0.0155 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4718 -0.3742 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5184 -1.7002 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1368 -2.0509 2.9796 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3069 -1.0681 3.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3508 0.2751 3.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8155 1.3010 4.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9851 2.5999 4.3659 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4707 3.0223 5.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6004 1.9648 6.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2070 0.8415 5.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1053 -0.5817 6.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6806 -1.4200 5.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0770 2.0008 7.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7035 4.0341 5.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3830 -0.9428 6.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6237 -2.4547 5.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4316 2.6247 8.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0718 2.3941 7.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0747 1.0099 8.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0647 -0.0310 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4872 -1.9556 2.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1749 -0.9114 3.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2969 0.3806 2.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7021 0.6495 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6275 0.2603 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9222 1.3585 3.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1779 2.9606 2.9001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3665 1.1060 4.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3814 -0.2246 5.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6870 -1.2013 4.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1446 -0.4837 6.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6579 -1.7245 7.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1797 -1.9163 8.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2934 -0.8598 9.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9187 0.3975 8.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4148 0.6197 7.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2175 1.9344 7.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7385 2.1666 5.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6623 -2.9904 2.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4880 1.6936 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8263 -0.7156 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5472 -2.1732 5.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6445 -2.5332 6.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5043 -2.8930 8.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6768 -1.0335 10.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0089 1.2106 9.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4526 2.7630 7.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6382 3.1755 5.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)oc1c2cccc1
+ OpenBabel08191913463D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
+ 3.3740 0.2230 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0620 -1.1420 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7250 -0.5720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0000 1.6080 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1000 0.7700 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7270 -0.5750 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7230 -1.5470 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0550 -1.1450 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3800 0.2200 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4080 1.2040 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4036 0.5134 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4685 -2.5860 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8336 -1.8774 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4103 0.5074 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6574 2.2436 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=O)c1ccc(cc1)C
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0849 0.0485 0.0208 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8649 0.0485 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3430 -5.0512 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3517 -5.0827 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0306 -5.8126 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCCN1
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -0.8340 -0.8920 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5570 -1.1300 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3060 0.1790 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2260 1.2560 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0770 0.5040 0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9371 -1.0589 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5378 -1.5581 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5864 -1.3338 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0016 -1.9831 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6722 0.1244 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4095 1.9028 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2036 1.8725 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3862 0.5339 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9955 -0.0473 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2418 1.9513 0.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5040 1.5947 3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1(OC1)c1ccccc1
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0136 -0.0965 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5069 1.0001 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4392 -0.0426 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7917 -0.0476 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4663 -1.2200 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0007 -2.0759 -2.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6712 -1.9754 -2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0846 -0.9306 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6569 -1.0449 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6569 0.0799 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4379 2.2045 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2820 0.7617 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4199 -1.4275 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=Nc1nc2c(n1C)ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc2cccc3c2c2c1cccc2cc3
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ 14 15 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 27 1 0 0 0 0
+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCON=O
+ OpenBabel08191913463D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0696 0.0659 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 1.4585 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0696 1.8619 -1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5629 0.8728 -2.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9571 0.8728 -2.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4304 2.1738 -3.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0994 3.2360 -2.2381 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5081 4.3594 -2.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7130 -0.6304 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7130 -0.2181 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1396 0.0659 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5070 1.4585 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9196 2.1548 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7129 2.8423 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1396 1.8619 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9196 1.1568 -3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9196 -0.1075 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3137 0.1765 -3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3137 0.5888 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 8 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)CCC
+ OpenBabel08191913463D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9713 -0.0833 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4646 0.8712 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9713 0.4228 -2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4646 -0.9802 -2.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9554 -0.9802 -2.6749 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6654 -0.5954 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0299 -0.2510 -0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1854 -0.5954 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6920 0.3591 -2.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1854 -0.0893 -3.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6146 -1.0709 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6054 0.8712 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8213 1.8588 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6146 1.0947 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0413 0.4228 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8213 -1.2959 -3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8213 -1.6521 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5420 -1.5830 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5420 -0.2797 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7620 0.3591 -2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3354 1.3468 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5421 -1.0769 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5421 0.5826 -4.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1154 -0.0893 -3.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1C(C)(C)C)O
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9280 0.0043 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4546 -1.3261 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8023 -1.5683 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2900 -2.8814 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5950 -3.0328 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3782 -1.9361 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8881 -0.6676 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6036 -0.4822 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0757 0.9240 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1008 1.6978 -1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9501 1.6303 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6958 -2.1173 -1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5713 0.6034 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9980 0.0043 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6839 -3.7311 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9911 -4.0157 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5039 0.1805 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1054 1.7498 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7292 2.6878 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4853 1.2007 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9324 1.0856 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5785 2.6202 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9547 1.6823 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2655 -1.3222 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9085 -0.0176 -0.0363 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2785 -0.0176 -0.0363 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0135 -1.0302 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2124 -2.1553 -2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8993 -2.0497 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0589 -3.1723 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8099 -3.6113 0.9320 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.6742 -0.7357 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8488 -2.3217 -3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7888 -3.5403 -3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2507 -0.7810 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 12 1 14 -1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(CBr)(Br)C
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+ 0.4980 0.6622 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1780 1.8640 2.2301 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3514 1.0349 3.8816 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4980 -1.4114 2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9713 -0.0736 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5720 0.6622 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8814 -0.5352 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5720 -1.4114 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8547 -1.9658 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[N+](CC1OC1)(C)C
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0849 0.0330 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5949 1.4185 -0.0074 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.8751 1.4185 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2261 2.1578 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0899 -0.6235 -3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2318 0.8929 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2318 2.4271 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2318 0.9357 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7282 1.5563 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7282 3.0904 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 23 37 1 0 0 0 0
+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCOCC1
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0922 0.0297 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6022 -1.1761 -0.7084 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1572 -1.9063 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 1.8540 1.5000 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5760 0.7050 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6430 1.3680 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8390 0.6730 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8220 -0.7100 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6110 -1.3690 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4047 3.3918 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4065 2.9837 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1819 1.8986 1.8038 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6385 3.6649 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8482 4.7651 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8613 5.2348 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6289 4.5389 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6657 5.0042 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9058 6.1019 -2.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1127 6.8006 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0705 6.3754 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6579 2.4377 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7380 -1.2615 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6046 -2.4390 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8957 1.5795 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4115 3.3120 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7803 5.2855 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7328 4.4882 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1611 6.4305 -3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2821 7.6679 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9959 6.9086 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ -4.3750 -1.0340 0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4280 -0.2630 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5059 1.6614 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=CC(=O)N1
+ OpenBabel08191913463D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ -2.2780 0.5150 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1490 0.1000 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2820 -2.1877 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 72 77 0 0 0 0 0 0 0 0999 V2000
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+ -4.1325 -4.3431 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8972 -2.6640 4.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 48 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(=O)CCl
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0621 0.0470 -0.0627 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8421 0.0470 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9176 1.9092 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ -6.0105 0.2568 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9948 1.7025 -3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5147 2.7913 -5.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2
+ OpenBabel08191913463D
+
+ 44 47 0 0 0 0 0 0 0 0999 V2000
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+ -0.2937 5.1954 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1656 3.1521 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1839 6.5260 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1162 4.8364 3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3173 7.2085 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 3 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
+ OpenBabel08191913463D
+
+ 96 95 0 0 0 0 0 0 0 0999 V2000
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+ 40 96 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(O)cc(c1)O
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.7350 0.2230 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3940 0.1190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8040 -1.1260 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5810 -1.2460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3700 -0.1060 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6210 1.3030 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1675 1.1245 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4146 -2.0044 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0684 2.2734 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C
+ OpenBabel08191913463D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9861 -0.0700 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8310 -3.4503 -2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7299 -4.9850 -5.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3641 -0.2234 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7908 -1.0957 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3641 -1.9707 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3641 1.0235 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3641 0.1539 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7908 0.1512 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cncc(c1)Cl
+ OpenBabel08191913463D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ -2.7320 -0.7520 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1730 0.0000 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1350 1.3850 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 2.0800 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1400 1.3950 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0050 -0.7550 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0593 1.9206 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)N(Cc1ccccc1)C)Br
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 12 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=O)(OC)C
+ OpenBabel08191913463D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9390 0.0310 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4657 0.7793 -1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0423 2.4064 -0.9239 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4522 1.8812 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6208 2.6711 -2.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0592 1.4843 -3.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6523 4.1276 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5823 -0.9754 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5823 0.4735 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0090 0.0310 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7737 0.6904 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8177 1.2203 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2015 1.6481 -4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4156 4.6534 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1851 4.6146 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7130 4.1210 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)C
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0509 0.0297 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5442 0.4966 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1864 -0.2692 -2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9114 1.8793 -1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6942 -0.9606 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6942 0.6914 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1209 0.0297 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5488 2.6206 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9754 1.9590 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4686 2.0317 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 6 1 0 0 0 0
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+ 2 4 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1
+ OpenBabel08191913463D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
+ 1.0512 0.0856 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5779 -0.5961 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0845 -2.0291 1.1294 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.5508 -2.3278 2.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0226 -3.7212 2.8006 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.4760 -4.3970 1.4474 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9218 -3.4207 0.4445 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.6583 -3.4734 -0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9343 -5.7624 1.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3716 -5.9847 3.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4559 -4.7297 3.7841 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8832 -4.6940 5.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1993 -5.8602 5.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0916 -7.0859 5.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3825 -8.1909 5.7859 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6789 -7.1487 3.8184 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9345 -0.1011 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4921 -0.5961 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3595 -1.7526 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0307 -3.5232 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4725 -4.5546 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0948 -3.6328 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0716 -2.6780 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9717 -3.7532 5.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5293 -5.8139 6.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3030 -9.0944 5.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCS
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0206 -0.0977 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5473 1.0368 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0540 2.3029 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8640 2.3029 -0.0441 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0206 -0.0977 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9039 1.0004 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5227 1.0368 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6973 3.1578 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6973 2.3393 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3173 1.2163 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9762 -0.0167 0.0957 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3462 -0.0167 0.0957 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0812 -0.9964 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2259 -0.5424 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1080 -1.5744 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7703 -2.8460 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5943 -3.2180 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7409 -2.2796 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6421 -3.8425 2.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8055 -3.4325 3.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6773 -4.4291 4.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2586 -3.9892 5.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3427 -4.7867 5.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5836 -6.0164 5.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9264 -6.4150 4.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9464 -5.6320 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5086 -6.9088 6.0332 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 11.0807 -6.5172 7.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3406 -4.8665 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1070 -2.4086 3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9188 -3.1248 5.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0140 -4.3640 6.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1789 -7.3500 3.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3950 -5.9949 2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 20 1 0 0 0 0
+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N(c1ccccc1C)O
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0757 0.0192 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5691 -1.3497 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1616 -2.0288 0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9242 -1.8882 -1.8074 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7693 -1.1027 -2.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4220 -1.1315 -4.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2438 -0.5087 -4.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3872 0.1523 -4.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7181 0.1654 -3.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9244 -0.4499 -2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3258 -0.4439 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4675 -3.1220 -2.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7191 0.2425 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7191 0.7595 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1457 0.0192 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5267 -1.6279 -4.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9869 -0.5434 -6.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0087 0.6475 -5.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6124 0.6647 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5533 0.0129 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4760 -1.4497 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2343 0.1095 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8008 -3.3307 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9313 0.0360 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3613 1.4185 0.7664 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8714 1.3942 2.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8714 2.6801 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3487 1.4185 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0587 2.4730 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6060 3.7514 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1571 4.8511 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2019 4.6860 2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6753 3.3814 2.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1017 2.2656 2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5916 0.9719 2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6052 0.7955 3.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1921 1.8913 4.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7254 3.1937 3.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3121 4.3538 4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8167 5.6467 4.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8079 5.8247 3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3601 4.1712 5.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8553 2.8240 5.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2846 1.7027 5.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7745 0.4221 5.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7928 0.2678 6.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3541 1.3694 6.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9008 2.6292 6.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9313 0.0360 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8112 3.8956 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7817 5.8309 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1599 0.1227 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9634 -0.1927 3.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2458 6.4966 4.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4507 6.8128 3.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7952 5.0160 5.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3512 -0.4334 4.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1643 -0.7126 6.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1515 1.2261 7.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3419 3.4681 7.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 23 35 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 36 1 0 0 0 0
+ 25 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-]
+ OpenBabel08191913463D
+
+ 27 26 0 0 1 0 0 0 0 0999 V2000
+ 0.9548 -0.0549 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4648 -1.4365 0.1791 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9715 -2.0535 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1456 -2.4694 2.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8409 -2.7416 2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3609 -2.7416 2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0552 -1.4365 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5452 -0.8398 -1.0718 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2381 0.3574 -1.3677 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.9311 1.5546 -1.6637 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6149 0.4898 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9748 -0.0549 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8215 -2.0079 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2643 -1.9300 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6909 -2.3643 5.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6909 -4.7417 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6909 -4.6046 3.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2643 -4.1703 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7176 -3.3130 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7176 -1.7359 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7176 -3.1760 3.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4118 -2.4422 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4118 -0.8651 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(N)ccc1C
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9405 -0.0552 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4672 1.2795 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8102 2.2343 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0883 3.2049 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2755 4.2362 2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5409 5.2290 2.6526 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6209 4.2219 2.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4950 3.2905 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1027 2.2555 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5839 -0.6262 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5839 -0.4899 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0105 -0.0552 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0974 3.1598 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5106 5.2614 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1864 5.9448 3.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9674 4.9898 3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5092 3.3364 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7906 0.2655 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1885 1.2863 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0589 1.4587 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ -4.9680 -0.7000 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9710 0.6860 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8150 1.3960 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5810 0.7240 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5780 -0.7300 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8090 -1.4070 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4160 -1.3780 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2810 -0.7040 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2830 0.7070 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4220 1.3760 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9970 1.4340 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2090 -0.7250 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0020 -1.4280 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0270 -2.8070 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2040 -3.5010 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3310 -2.8370 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9062 1.2040 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8438 2.4590 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8330 -2.4711 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4006 -2.4378 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4119 2.4358 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1333 3.3343 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1882 -0.9690 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)OCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0589 0.0730 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5178 1.4980 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5595 3.2861 -6.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)c(Cl)ns2
+ OpenBabel08191913463D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9801 -0.0559 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2451 0.3557 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7619 1.2455 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4466 2.5475 -2.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3338 3.4609 -1.1181 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6756 2.5950 -3.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 1.8015 -4.3097 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4701 -0.3415 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3220 -0.0953 -4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0412 1.6004 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C
+ OpenBabel08191913463D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+ 21 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl
+ OpenBabel08191913463D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ 15 16 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 16 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC12OOC2(CO)Oc2c1cccc2
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ 0.5316 1.3268 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0383 2.4553 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2604 3.6681 3.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0553 3.2091 2.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1814 3.3268 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5837 2.7705 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9778 2.9228 -0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0628 4.7336 0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8097 4.9374 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5566 3.8554 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4144 3.9621 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6432 5.1985 -2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9278 6.3200 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0425 6.1987 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0049 0.0850 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8883 1.4682 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5384 1.3268 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5929 1.7326 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2648 3.3022 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9692 3.8929 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9573 3.0986 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3482 5.2860 -3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0939 7.2753 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5000 7.0592 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 24 1 0 0 0 0
+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 31 31 0 0 1 0 0 0 0 0999 V2000
+ 1.2170 0.9629 -2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5441 2.1918 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1cccc2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ 16 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O
+ OpenBabel08191913463D
+
+ 45 47 0 0 1 0 0 0 0 0999 V2000
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+ 26 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2ccccc2nc2c1cco2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C
+ OpenBabel08191913463D
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
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+ 21 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/CC#N
+ OpenBabel08191913463D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9287 -0.0102 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3601 -1.2250 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3601 -2.5825 3.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6186 -0.2748 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9368 -2.5036 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
+ OpenBabel08191913463D
+
+ 95100 0 0 1 0 0 0 0 0999 V2000
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+ 45 95 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCBr
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0562 -0.0210 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5495 -1.4216 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5205 -1.4216 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.4834 8.6821 -5.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](CBr)O
+ OpenBabel08191913463D
+
+ 12 11 0 0 1 0 0 0 0 0999 V2000
+ 1.0444 -0.8027 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 44 47 0 0 0 0 0 0 0 0999 V2000
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+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 18 2 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
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+ 21 22 2 0 0 0 0
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+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1nc2c(CBr)cccc2nc1OC
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9317 -0.0729 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4584 1.2180 0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8015 1.7788 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0366 1.7002 2.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2672 2.1357 3.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5767 2.0737 3.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7058 1.4889 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2915 -0.3742 2.5512 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8194 2.5448 5.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7685 3.0643 5.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5026 3.1275 5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2123 2.6629 4.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0591 2.7207 3.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2751 2.2724 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5890 2.2862 1.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8223 1.8053 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5751 -0.3276 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5751 -0.7908 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0017 -0.0729 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8149 2.0555 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6178 1.5277 3.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 2.5199 5.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9745 3.4140 6.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7208 3.5306 6.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2512 2.3822 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5284 0.7783 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8630 1.8931 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCN(CCCCO)N=O
+ OpenBabel08191913463D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9758 -0.0797 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4691 -0.9583 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9758 -2.3781 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4858 -2.9015 0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3594 -4.1039 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3247 -5.1844 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5401 -4.6824 2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8025 -4.3432 3.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6189 -5.5047 3.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8288 -2.2456 1.6130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4201 -2.6822 2.6834 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6191 -0.4607 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6191 0.9197 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0458 -0.0797 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6009 -0.9583 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8258 -0.5773 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6191 -2.9965 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0458 -2.3781 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3045 -3.8651 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5110 -4.4573 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2905 -6.0597 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2698 -5.4233 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0216 -5.4431 3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1552 -3.8072 2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6509 -3.9898 4.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2841 -3.5826 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7606 -5.8350 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)[N+]#N
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9648 0.0752 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4581 0.0035 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1865 -1.2530 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0152 -1.3206 -3.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1670 -0.2312 -4.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2034 1.0103 -3.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2643 1.1176 -2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3351 -0.3026 -5.5229 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.4743 -0.3617 -6.7315 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6082 -0.7722 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6082 0.9730 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0348 0.0752 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1135 -2.1382 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0345 -2.2685 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5823 1.8722 -3.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4591 2.0769 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 7 16 1 0 0 0 0
+ 8 9 3 0 0 0 0
+M CHG 1 8 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3
+ OpenBabel08191913463D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0215 0.0976 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5482 0.8024 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0548 0.1245 2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0426 0.1418 3.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1407 -0.6967 3.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5143 -1.7912 3.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6977 -2.6297 3.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3381 -2.3082 2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3747 -1.3297 2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3733 -1.3931 1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7484 -2.1756 4.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4347 1.5043 3.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7179 2.3489 4.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8847 2.2950 3.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3008 0.8827 2.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3081 0.9647 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3048 2.6468 6.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7163 2.1386 7.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1584 1.8049 5.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0688 1.8550 6.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9889 3.4099 2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9785 3.3537 3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0215 0.0976 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9048 1.8107 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5218 0.8024 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4719 -0.2581 4.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6799 -0.4261 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7318 -1.8103 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0396 -0.9440 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2740 -2.3673 4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7980 -1.3743 5.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1821 -3.0557 5.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3958 3.3619 4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8657 1.4692 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1712 1.5058 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5964 -0.0232 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1258 2.6090 5.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9490 2.1739 8.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4826 0.7914 5.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2341 2.8022 6.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2870 4.0357 4.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0005 3.0913 3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0422 -0.0602 0.0678 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8222 -0.0602 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3289 1.1102 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8119 0.9244 2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7991 2.0966 2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6984 3.3232 2.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2815 3.4373 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1446 2.3275 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7908 2.4893 -1.0201 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.6194 3.6108 -1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6527 1.3869 -1.8218 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.1789 -0.9763 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1788 0.0320 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1629 -0.0199 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8763 1.9812 4.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9305 4.1816 3.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0588 4.4048 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 3 8 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO
+ OpenBabel08191913463D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0475 -0.0634 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5742 1.2307 0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9172 1.8030 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2164 1.7432 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5127 2.1712 3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5086 2.6682 4.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1932 2.7329 3.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1008 2.2963 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4878 2.3619 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7547 1.9703 0.7808 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5605 2.8821 2.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8743 2.9485 2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1812 2.5129 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8943 3.4411 3.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2893 3.4724 2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8327 2.1615 2.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1820 4.4058 3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0533 4.0266 4.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6555 4.4182 5.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6043 3.8688 4.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2884 3.8093 4.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2631 3.3195 4.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8800 3.2562 4.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6127 3.6519 5.8134 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9977 4.2517 6.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0384 4.7039 5.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2519 2.5288 5.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3163 1.8127 5.5572 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5695 1.8874 4.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6260 2.4596 5.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6909 -0.3272 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6909 -0.7748 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1175 -0.0634 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9959 1.3625 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5198 2.1205 3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7425 2.9992 5.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4562 2.1604 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2490 3.8188 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8648 1.8500 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1995 4.3116 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8702 5.4194 3.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5819 5.4856 5.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4954 4.0257 6.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7304 4.6039 6.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9184 5.6915 5.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7445 2.0574 3.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5260 0.8349 4.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4624 2.3008 6.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 31 1 0 0 0 0
+ 1 32 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
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+ 26 45 1 0 0 0 0
+ 27 28 2 0 0 0 0
+ 27 29 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 46 1 0 0 0 0
+ 29 47 1 0 0 0 0
+ 30 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl
+ OpenBabel08191913463D
+
+ 72 77 0 0 0 0 0 0 0 0999 V2000
+ 1.0794 0.0589 -0.0147 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8594 0.0589 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3661 0.7696 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN=C=O
+ OpenBabel08191913463D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 1.0469 0.0566 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5569 1.4356 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8748 2.3403 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6903 -0.5327 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6903 -0.3579 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1169 0.0566 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CI
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9759 -0.0925 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2659 -1.0896 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9013 -1.9819 1.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2541 -1.0896 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9708 0.7598 1.5790 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9759 -0.0925 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6108 -1.1921 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6108 -1.9075 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9486 -0.0591 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc2c(c1C)ncc(n2)C
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9580 -0.0246 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3906 -1.2493 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9613 -1.9939 -3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5575 -3.8438 -4.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CC23C(C1)(O3)C=CC=C2
+ OpenBabel08191913463D
+
+ 20 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9148 0.0409 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
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+ 5.3504 -4.8996 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4175 -5.1402 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1147 -6.3688 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C
+ OpenBabel08191913463D
+
+ 68 71 0 0 0 0 0 0 0 0999 V2000
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+ -2.8138 1.3769 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc(cc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3550 -0.0270 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0100 1.1940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6062 -0.0256 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6478 0.7523 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4580 2.1106 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7599 0.8724 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)snc2Cl
+ OpenBabel08191913463D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0671 -0.0728 0.0141 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4371 -0.0728 0.0141 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1721 -1.3115 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0389 -2.6655 2.1867 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3147 -3.9568 2.0779 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4564 -4.5454 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4489 -6.2721 0.8376 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9550 -2.5119 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1788 -4.5461 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4970 -0.2928 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN[C@H](Cc1ccccc1)C
+ OpenBabel08191913463D
+
+ 26 26 0 0 1 0 0 0 0 0999 V2000
+ -2.9460 0.2827 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5066 0.2489 -1.3157 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0166 -1.0349 -0.7934 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5034 -1.0349 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0100 -1.5604 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1879 -1.5037 -3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6636 -2.2521 -4.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5233 -2.1663 -1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4995 0.1003 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1790 -0.4715 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2071 1.2438 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9790 0.4227 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3733 -1.1729 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8600 -0.0371 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8600 -1.6627 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7241 -0.9447 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0333 -2.4945 -5.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2838 -3.0193 -5.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8998 -1.9636 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1667 -3.1007 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5933 -2.1663 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1667 -2.0283 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.8843 -1.0465 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9505 1.2020 -0.0577 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N
+ OpenBabel08191913463D
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 1.0480 0.0804 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5413 1.3790 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4559 1.5189 2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9077 1.3830 3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3398 2.1481 4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0218 0.3996 3.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2694 0.7755 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3720 1.1827 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5624 1.4999 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5715 1.4617 3.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4350 1.1089 3.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8445 1.8119 3.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(N)c(cc1N)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O
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+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C#N)O
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C
+ OpenBabel08191913463D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)c2cccc3c2c2c1cccc2cc3
+ OpenBabel08191913463D
+
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+ 3.9454 -4.8690 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7794 0.9067 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8809 -0.3210 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9220 -2.7413 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6440 -4.9015 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5752 -6.1013 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
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+ 4 22 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 24 1 0 0 0 0
+ 8 9 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 27 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 29 1 0 0 0 0
+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0169 -0.0376 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2819 -1.2786 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9890 -1.2786 0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0419 -2.5618 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4023 -2.5618 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1623 -1.2786 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8774 -0.0762 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8413 0.8042 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6395 0.0657 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2366 -1.2478 -0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7688 0.5929 -1.4284 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.4312 -0.1599 -2.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0813 1.9254 -1.3664 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.2819 -3.8450 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7700 -4.2362 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1922 -5.4585 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3604 -5.7161 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5800 -4.7200 1.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5069 0.8235 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0369 -0.0376 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9373 -3.4651 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0910 0.1665 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9240 1.8543 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1986 -3.7333 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0128 -6.0646 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4269 -6.5690 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 15 24 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 25 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 26 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCCOC(=O)C(C(C(=O)OCCBr)O)O
+ OpenBabel08191913463D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9773 -0.0639 -0.0735 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9373 -0.0639 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4440 -1.4916 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9706 -2.2585 -1.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5746 -2.4071 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7487 -1.8538 -0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0679 -3.2280 -2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5746 -2.6211 -3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0946 -2.6211 -3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7300 -3.2515 -4.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8046 -1.9167 -2.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2246 -1.9167 -2.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7312 -3.3444 -2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0779 -4.4029 -4.1161 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1012 -3.3880 -4.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5412 -4.5618 -2.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2940 0.3633 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2940 0.5140 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5140 -1.4916 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0873 -1.9188 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0021 -3.2280 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2179 -1.6160 -3.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5812 -1.4895 -3.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5812 -1.3388 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8012 -3.3444 -2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3746 -3.7716 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4346 -4.3273 -4.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5412 -4.5618 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 19 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 13 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O
+ OpenBabel08191913463D
+
+ 26 25 0 0 1 0 0 0 0 0999 V2000
+ 3.6110 0.6499 5.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6694 -0.2886 4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8063 0.0840 3.5723 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8435 0.8957 4.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.4200 1.9542 3.4050 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1914 2.5433 2.7313 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9819 1.6737 3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8150 2.4794 2.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3997 2.5934 1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1146 2.9433 4.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8773 0.0143 4.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2973 0.8557 2.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4784 0.6439 6.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8466 -1.2666 4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7413 -0.2822 3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2600 -0.8066 3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4137 1.3685 5.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0653 1.5592 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0211 3.5325 3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9099 0.8753 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0730 1.2683 4.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8823 3.2256 3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5589 1.6690 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5115 3.3125 4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7551 -0.9745 4.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8733 1.6880 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 3 12 1 0 0 0 0
+ 3 16 1 6 0 0 0
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+ 9 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cnc2c(c1)c1c(cc2)CCC2C1O2
+ OpenBabel08191913463D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ -2.7930 1.7830 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5920 0.6630 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0560 -0.5880 -0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6780 -0.7580 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8660 0.3820 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4540 1.6560 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5150 0.2070 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0590 -1.0630 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2470 -2.1770 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0920 -2.0360 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4410 -1.2230 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3160 -0.5000 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8780 0.3210 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5650 1.5920 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5050 1.7440 -0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2383 2.7559 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6421 0.7887 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8524 2.5241 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6828 -3.1542 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7000 -2.9003 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5832 -0.8650 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6628 -2.2513 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9242 -1.2534 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7743 0.1792 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1046 -0.1205 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3644 2.1740 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(=C)C(=O)C
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0368 0.0689 0.0625 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9968 0.0689 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6770 -0.5474 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7568 0.7574 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1213 1.3331 -1.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2768 0.7574 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7470 -0.5474 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1420 -1.0321 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6334 1.2382 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6334 -0.2510 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6334 1.2851 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
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+ 4 5 2 0 0 0 0
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+ 6 9 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 6 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+S(Cc1ccccc1)Cc1ccccc1
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9379 -0.0774 -0.0124 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3345 0.0221 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8412 -1.1751 2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6931 -2.4264 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7450 -3.4936 2.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2384 -3.4008 4.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4255 -2.1366 4.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2668 -1.0377 3.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7479 -0.0774 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2545 -0.1609 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3624 -1.3994 -2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1039 -1.3816 -3.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3710 -0.2935 -3.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1792 0.9009 -3.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5803 0.9547 -2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6912 0.9237 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7355 0.0221 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5523 -2.5727 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3576 -4.4417 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4787 -4.2684 4.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6995 -2.0010 5.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4881 -0.0625 4.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1045 0.8242 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1045 -0.9201 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9248 -2.2888 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4740 -2.3147 -3.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7188 -0.3440 -4.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5001 1.8069 -3.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3745 1.9041 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 13 27 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cnc2c(c1)cc(c1c2cccc1)F
+ OpenBabel08191913463D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0631 0.0501 -0.0591 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3931 0.0501 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0781 1.2593 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4436 1.2886 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1608 0.0902 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4675 -1.1419 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0655 -1.1367 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1916 -2.3563 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5405 -2.3719 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2913 -1.1735 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6267 0.0733 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3694 1.2558 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7448 1.1939 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3986 -0.0337 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6941 -1.2027 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1778 -3.5392 -0.0583 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5295 2.1780 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5250 -2.0601 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6577 -3.2836 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8729 2.2036 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3160 2.0986 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4683 -0.0621 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2106 -2.1397 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 22 1 0 0 0 0
+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C/C(O)C
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0706 0.0329 0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3415 0.0329 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1015 -0.0762 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4619 -0.0762 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2219 -0.1853 2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0383 -1.3470 2.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0958 1.0448 2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8765 0.1097 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5665 -0.1530 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9969 0.0006 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4634 -2.1563 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1
+ OpenBabel08191913463D
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
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+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913463D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN([P@]1(=O)NCCCO1)CCCl
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=O
+ OpenBabel08191913463D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccccc1N
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
+ -0.9022 0.1809 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9002 -0.0013 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1652 -0.6340 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5914 -1.8722 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0116 -2.4788 -2.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9986 -1.8350 -3.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4377 -0.5824 -2.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8537 0.0282 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2661 1.2414 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7015 1.7447 -0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2444 1.9479 -1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6095 3.1904 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9523 3.7159 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6196 3.9191 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2732 3.4085 -3.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9227 2.1877 -3.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9102 1.4477 -3.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5185 0.1255 -3.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0841 -0.3791 -4.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6107 1.6532 -4.8945 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5858 -2.4450 -4.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3902 0.4377 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9202 -0.0013 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3765 -2.3728 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3474 -3.4433 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2157 4.6105 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8987 4.8764 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0491 3.9758 -3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3503 2.1944 -5.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3484 0.7412 -5.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2689 -3.3429 -4.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 28 1 0 0 0 0
+ 19 29 1 0 0 0 0
+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC1(C)CO1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0574 -0.0673 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5507 1.3063 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0574 1.6391 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3955 0.9911 -1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0870 1.6001 -3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6206 2.9420 -2.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7008 -0.7999 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7008 -0.3015 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1274 -0.0673 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5193 1.3063 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9074 2.0389 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8471 1.4926 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2437 -0.0393 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0375 1.0640 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0683 1.1031 -3.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9383 1.3378 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
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+ 4 12 1 0 0 0 0
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+ 4 14 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=C)C=O
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9448 0.0555 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4381 -0.0069 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9448 1.2019 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0608 2.0740 2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4392 1.4362 2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2651 0.6214 1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5881 0.9502 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5881 -0.7954 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0148 0.0555 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6319 -0.0069 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7948 -0.9016 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4174 2.9249 3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9912 1.9091 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7959 2.2870 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 8 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
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+ 4 13 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0873 -1.0322 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5564 -0.9885 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2908 -0.2049 -0.8621 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5736 -0.4114 -0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6954 -1.3557 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3706 -1.7297 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1904 -2.7198 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2732 -3.2845 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0409 -4.5267 3.4828 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5358 -2.9269 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7696 -1.9810 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.4404 -1.5343 0.5177 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9032 1.0293 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2053 -3.0205 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3659 -3.4064 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 18 19 2 0 0 0 0
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+ 19 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1N)OC/C=C/c1ccccc1
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0455 0.0877 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3164 0.0877 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0764 -0.8778 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2344 -1.5212 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9434 -2.2987 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 -2.4209 -2.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3521 -1.7576 -3.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6110 -0.9885 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4839 -0.3594 -2.6178 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4464 0.9896 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9530 -0.3795 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7352 -1.1059 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2418 -2.4751 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5546 -2.7965 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8409 -4.1794 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0940 -5.0601 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8299 -4.6583 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4336 -3.3546 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5849 -1.4221 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0331 -3.0260 -3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8030 1.2135 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2858 -2.0654 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7241 -4.5365 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4583 -6.0356 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1394 -5.3694 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(n1)cccc2
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -3.4620 -0.7480 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0710 -0.1960 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8570 1.2010 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5920 1.6950 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5100 0.8160 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1970 -0.5570 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0720 -1.0520 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2650 -1.4910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5610 -1.0620 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8490 0.3220 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8500 1.2460 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6208 -1.3619 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5939 -1.3347 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1657 0.0580 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6921 1.8698 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4315 2.7529 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0530 -2.5397 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3597 -1.7740 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8681 0.6479 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0813 2.2907 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(Br)Br
+ OpenBabel08191913463D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9929 0.0640 -0.0765 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7729 0.0640 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4263 -1.7395 0.3261 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4263 0.6171 -1.8397 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1296 0.7466 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -3.5720 -0.7800 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1660 -0.2420 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9240 1.1540 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6520 1.6760 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4730 0.7970 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2440 -0.6060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0880 -1.0870 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3470 -1.4920 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6410 -1.0270 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8720 0.3660 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8240 1.2410 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7700 -1.9684 0.0233 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.9209 -1.5455 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5362 -3.3182 0.0378 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.7395 -1.3807 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7101 -1.3763 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2655 0.0348 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7583 1.8238 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5059 2.7360 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2575 -2.1432 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1703 -2.5472 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8750 0.7382 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 14 1 0 0 0 0
+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1(OC1)c1ccc(cc1)Br
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9311 0.0434 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4244 0.9258 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8949 1.6795 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1791 -3.1743 4.7059 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5744 0.4212 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5744 -0.9556 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7142 1.6141 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5832 1.7614 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5650 -1.4799 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O
+ OpenBabel08191913463D
+
+ 54 61 0 0 0 0 0 0 0 0999 V2000
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+ -1.1521 -1.6425 -3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5268 -0.4244 -2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7495 0.0971 -1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2144 5.4277 -3.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2545 6.0405 -4.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3735 6.0082 -2.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1948 5.3137 -2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4091 5.8559 -1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8128 4.0693 -2.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7301 0.2646 -3.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8124 -2.1073 -5.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.5543 0.4920 -6.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3541 -4.3429 -3.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6743 6.7200 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4048 3.6607 -3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6014 -6.0647 -7.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6387 -5.1840 -8.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1489 -6.7825 -7.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6406 -3.5883 -5.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0744 3.8597 -3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8153 2.1946 -5.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8646 -4.7814 -7.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1137 4.7811 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 37 53 1 0 0 0 0
+ 38 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(NC(C)C)C
+ OpenBabel08191913463D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9175 -0.0458 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4108 1.3846 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9008 2.1489 -1.1025 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4108 3.5323 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9175 4.1724 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9175 4.3226 -2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1092 1.3846 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5608 -0.4965 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5608 3.6161 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5608 5.3296 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9875 4.3226 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4658 0.8283 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4658 2.3916 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4658 0.9340 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)NC(=O)c1nc(Cl)c(nc1N)N
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9993 -0.0747 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2643 1.1931 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0513 1.1931 0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4693 2.4609 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2293 1.1500 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3089 0.8842 0.9962 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9718 -0.2570 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3628 -0.5536 1.9628 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6255 -1.1820 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5554 -0.9832 -0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8421 0.2041 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7013 0.4546 -1.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3883 -2.4365 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0193 -0.0747 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5613 0.3134 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4893 3.3406 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4264 -0.2485 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1847 1.3316 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1794 -2.5895 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1264 -3.1540 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C(=C/C)/C#N
+ OpenBabel08191913463D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0960 0.0269 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5894 0.8480 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1928 0.2668 -2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6994 1.0878 -3.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9566 2.3186 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7394 -0.9781 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7394 0.4540 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1660 0.0269 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4513 -0.7685 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3428 0.6608 -4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7694 1.0879 -3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3428 2.0929 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)Cc1ccccc1
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7914 0.7234 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1517 0.8778 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5790 1.4981 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6402 1.9800 -3.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2894 1.8529 -3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8822 1.2187 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6923 0.5188 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6778 -0.9940 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8770 0.4998 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6254 1.6133 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9685 2.4505 -4.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5675 2.2392 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8353 1.1070 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(Cc1cccc(c1)Br)C
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0596 0.0754 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2607 -1.9276 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4719 -4.4112 -6.0896 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4657 -0.9087 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5192 -2.9004 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0676 0.4598 -5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4536 -1.5720 -6.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8026 -3.9374 -3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8224 0.0188 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8224 -1.0289 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0482 -0.0375 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7936 5.6463 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6331 6.6251 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 21 1 0 0 0 0
+ 21 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC[C@H]([C@H](CO)CC)O
+ OpenBabel08191913463D
+
+ 28 27 0 0 1 0 0 0 0 0999 V2000
+ 1.2244 -2.2598 -3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7410 -0.8196 -3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4792 -0.7259 -4.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5182 -1.6688 -3.5088 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.0115 -2.0618 -2.1307 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.5181 -3.4518 -1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0115 -3.8449 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8195 0.2879 -4.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2197 -1.0498 -5.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4674 -1.1762 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3681 -1.3600 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8652 -1.7478 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5881 -3.4518 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1615 -4.1536 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3681 -3.1431 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3682 -4.8234 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0585 -3.8449 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8696 -2.4120 -4.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)N(c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9338 0.0703 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4438 0.4836 1.3488 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4013 1.6793 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8250 2.0366 2.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7565 2.4617 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2665 2.0485 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3299 3.0091 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6227 1.3094 -3.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0788 0.4008 -2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3192 0.7757 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6016 3.6574 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6454 3.8556 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1926 5.1599 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0213 6.0138 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0180 5.7262 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3487 4.5276 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5771 0.7538 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5771 -0.9140 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0038 0.0703 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6902 -0.0593 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5720 3.9911 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7725 3.3215 -3.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0518 1.0119 -4.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0384 -0.6168 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6750 0.0354 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0054 3.0917 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7864 5.4763 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6347 6.8839 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7503 6.4449 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6170 4.2932 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2
+ OpenBabel08191913463D
+
+ 22 24 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7790 -0.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.8733 -1.0026 -0.8774 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.7249 -0.4818 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4824 -1.8785 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3698 -2.8630 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.7022 -3.1911 -0.8774 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0173 -2.4872 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0573 1.7562 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0490 1.5004 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3237 -0.7085 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8041 0.2112 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0917 -0.1999 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2989 -2.1605 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4256 -1.8868 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3608 -2.6093 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8514 -3.1574 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7876 -2.8994 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2740 -2.6245 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccccc1
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4767 0.0099 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0188 -0.0343 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5455 -0.0853 -1.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0426 1.6327 -2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6622 -0.8881 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0987 1.5027 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0895 2.8622 -4.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c(C)cccc1C
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0760 0.0116 0.0639 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4460 0.0116 0.0639 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0591 -0.8491 0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1810 1.0436 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7109 2.3602 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6311 2.6795 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2826 3.3645 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2781 3.0831 -2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7314 1.7899 -2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7558 -0.6376 -1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7485 2.1238 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9641 2.4152 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5020 1.5846 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1471 -1.0204 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9689 -1.2750 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5350 -0.6035 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ -0.2070 1.5460 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4280 -0.1630 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5460 -1.0020 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1995 -2.7785 -0.0058 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6623 -5.6210 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4544 -6.0492 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3815 -7.4475 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1879 -8.3294 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3323 -7.8354 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5348 -6.4815 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7282 -5.9810 -1.2431 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.5375 -6.7707 -1.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9362 -4.6322 -1.3631 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2090 -0.4400 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0410 -0.7120 -0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3505 -5.3831 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3799 -7.8160 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9581 -9.3743 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0810 -8.5130 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1C)NOS(=O)(=O)O
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.7720 -1.3500 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5560 -0.6570 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -1.3590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 0.6740 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 0.7440 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1652 1.3920 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3415 0.6913 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0063 -0.9856 0.1029 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2421 -1.3568 -1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1565 -1.3323 1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1791 2.4118 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2786 -2.8408 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1ccc(nc1=O)N
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 0.4550 1.3969 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 2.1275 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 2.1275 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 2.1275 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 2.1275 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 2.1275 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 2.1275 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 2.1275 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9283 0.0582 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8117 1.8913 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6150 1.3969 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(COS(=O)(=O)c1ccc(cc1)C)C
+ OpenBabel08191913463D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9686 -0.0722 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5976 -4.7432 3.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3003 -3.6556 2.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4970 -7.2280 3.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0581 -0.2265 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6119 -0.8864 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6119 -1.6462 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9682 -7.1283 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1928 -4.6106 4.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6493 -2.6839 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1327 -7.0934 4.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5601 -7.3473 3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0489 -8.0999 3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4148 0.6964 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4148 -0.3352 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4148 -1.0408 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C
+ OpenBabel08191913463D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9226 -0.0423 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4326 1.3436 0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0374 1.3436 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5441 0.6366 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0541 1.3388 2.4778 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0094 1.9049 3.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5857 2.5120 4.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5038 1.7642 3.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3199 2.8388 3.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6789 2.7189 3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2078 1.5196 2.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3951 0.4010 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0287 0.5325 2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8762 -0.7499 2.6356 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8055 -2.0864 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0893 -3.2735 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7912 -4.3353 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1523 -4.3051 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8186 -3.1532 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3941 2.3523 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3941 0.8324 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6141 0.6366 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9063 3.7787 3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2559 -5.2384 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6538 -5.1422 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8732 -3.1072 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C
+ OpenBabel08191913463D
+
+ 50 54 0 0 0 0 0 0 0 0999 V2000
+ 0.9583 0.0890 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2483 0.6390 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7786 -0.0444 1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9856 0.2627 3.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7731 1.5886 3.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4390 2.1651 4.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9491 2.0749 4.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3562 0.6196 4.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9478 -0.1172 5.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8662 0.5294 4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6903 0.0431 3.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3808 -0.7656 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2887 -0.4813 3.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1971 4.1810 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1701 7.6970 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1002 5.4000 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1313 1.6099 5.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1524 3.1896 4.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4178 2.4807 5.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2568 2.6301 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9543 -0.0579 5.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1739 1.0846 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1528 -0.4951 4.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3350 0.9352 5.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9980 0.5982 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6273 0.1065 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9768 -0.9814 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 49 1 0 0 0 0
+ 30 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1ccccc1CBr
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0586 0.0695 0.0416 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0186 0.0695 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5253 -1.2722 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2517 -0.2905 -0.6688 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3753 0.8487 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3753 0.2349 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6774 -2.2441 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8187 -4.4754 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6603 -4.7441 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0856 -2.7661 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5860 -0.1439 -2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccccc1O
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0165 -0.0698 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5431 -0.5304 -1.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8862 0.1687 -2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3795 -0.3243 -3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5399 -1.0476 -6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3962 -1.1050 -5.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9566 -0.7270 -4.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8459 -0.7786 -3.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6598 -0.7166 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6598 0.9240 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0865 -0.0698 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8898 -1.3288 -7.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4024 -1.4441 -5.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7874 -1.0679 -3.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCCCCBr
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0641 -0.0159 0.0751 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0241 -0.0159 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5308 -0.1101 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0242 1.0811 -2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5308 2.3667 -1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4908 2.3667 -1.5182 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3808 0.8891 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3808 -0.8545 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6008 -0.1101 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1742 -1.0151 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3808 1.0148 -3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9542 1.0811 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1742 3.2052 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1742 2.4330 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 13 1 0 0 0 0
+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)Cn1cncc1
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3709 1.2220 0.9446 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9918 2.4447 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8846 2.7845 2.3509 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7343 1.7999 2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4266 0.8696 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 1.9107 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0267 1.0422 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3754 -0.4619 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1580 3.0235 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5614 1.7711 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9557 -0.0531 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC12OC2O1
+ OpenBabel08191913463D
+
+ 12 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0831 0.0488 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5765 0.4710 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0831 -0.5039 -2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5147 -0.4401 -3.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1421 -1.9285 -3.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4012 -2.0095 -2.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7265 -0.9347 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7265 0.7350 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1531 0.0488 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4935 0.4710 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9331 1.4545 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9726 -2.6311 -4.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCc1sc[n+](c1C)Cc1cnc(nc1N)C
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9134 -0.0283 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4400 -1.2321 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9467 -2.4195 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4667 -2.4195 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2631 -3.5142 -0.2596 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5445 -3.0898 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5350 -1.6895 -0.2564 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.2895 -1.2886 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8045 -0.1541 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9962 -1.5675 3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8340 -2.5826 2.3795 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7967 -1.3033 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6300 -1.2321 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5900 -3.3266 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5900 -2.3483 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4141 -3.7133 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1873 0.6504 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1872 0.6536 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7486 0.1829 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3049 -1.0175 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4108 0.2046 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 7 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0313 0.0950 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5580 1.3159 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0646 2.4785 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0646 2.4785 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0646 2.4785 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0646 2.4785 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0646 2.4785 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0313 0.0950 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9146 1.4175 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5120 1.3159 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9708 0.0714 0.0637 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3408 0.0714 0.0637 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0758 -0.1145 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6719 0.5931 -2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5895 1.4867 -2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2230 2.1569 -3.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8445 -1.2020 -2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1183 -0.9749 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9699 -2.1374 -2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3614 -2.8342 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4175 -3.6968 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7519 -3.2283 -3.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6690 -2.3407 -3.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2605 -1.6054 -4.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0551 1.6409 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3969 2.8361 -3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5247 -1.4684 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8647 -1.4275 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8362 -2.6921 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9357 -4.5734 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1CCc2c(C1)occ2C
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0423 -0.0428 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5356 -0.1490 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2232 -1.3285 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5254 -1.6266 -3.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4122 -0.3349 -4.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5683 0.9345 -3.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8590 1.1493 -2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4131 1.8301 -4.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1505 1.1639 -5.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1565 -0.1658 -5.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0822 -1.2692 -6.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6856 -0.8766 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6856 0.8659 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1123 -0.0428 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5231 -0.3041 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2481 -1.0823 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1680 -2.1912 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0888 -2.3434 -4.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4502 -2.0260 -3.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2639 1.9531 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8920 1.3956 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0239 1.6267 -6.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0553 -1.1537 -7.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6574 -1.2093 -7.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0166 -2.2212 -6.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C1Cc2cccc3c2c(C1)ccc3)C
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9497 0.0640 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4597 1.3591 0.5515 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0103 1.3591 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3849 0.0819 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2242 -0.2712 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6285 -1.5743 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4275 -1.8575 3.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8345 -0.8775 4.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4463 0.4563 3.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6358 0.7564 2.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2293 2.0874 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3851 2.3617 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6388 3.0882 3.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4377 2.7798 4.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8390 1.4996 4.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9497 1.5793 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5931 -0.0962 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5931 -0.7184 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC
+ OpenBabel08191913463D
+
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+ 54126 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1c(CC)cccc1CC
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1O)Oc1ccccc1
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)C1CCCCC1C1C2O1
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
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+ 5.8955 -5.6139 2.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3932 -5.4140 2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6900 -6.7347 2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5101 -6.3921 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1859 -6.6763 3.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7248 0.9558 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7248 -0.5083 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1006 -2.5765 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7656 -4.9931 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9522 -5.5909 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7055 -3.4778 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1201 -2.9891 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0881 -3.8436 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6798 -4.8718 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1679 -6.2067 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4989 -6.3944 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3931 -4.6808 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1322 -5.9784 3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0671 -4.7034 3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5075 -7.3468 3.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8242 -6.7763 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 17 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O
+ OpenBabel08191913463D
+
+ 30 29 0 0 1 0 0 0 0 0999 V2000
+ 0.9918 -0.0762 -0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2627 -0.0762 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0227 0.5908 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3831 0.5908 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1431 1.2577 -2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5035 1.2577 -2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2635 1.9247 -3.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6239 1.9247 -3.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3839 2.5916 -4.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7443 2.5916 -4.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5043 3.2586 -5.7387 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 12.3782 4.3694 -5.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3659 3.7840 -4.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3207 2.2971 -6.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7977 -0.5457 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4877 1.0603 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9181 0.1213 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6081 1.7272 -3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0385 0.7882 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7285 2.3942 -4.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1589 1.4552 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8489 3.0611 -5.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2793 2.1221 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8090 3.6706 -6.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9132 4.8389 -5.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7630 5.0939 -4.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9811 3.0595 -4.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9811 4.5659 -3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8309 3.3145 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9705 1.9120 -5.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 15 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 13 27 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)cc1c(n2)cccc1
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9448 -0.0646 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2098 0.2116 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6107 1.2721 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0491 1.5830 3.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1784 0.8275 3.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6026 -0.2851 2.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8678 -0.5565 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6632 -1.0172 3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3306 -0.7344 4.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9089 0.3768 5.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8498 1.1086 4.7455 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6463 0.6468 6.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7259 -0.1088 6.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1608 -1.1708 5.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5056 -1.5154 4.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4348 -0.2562 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9648 -0.0646 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4604 1.8559 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2852 2.3959 3.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1567 -1.3618 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9746 -1.8281 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3517 1.4538 6.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2634 0.1218 7.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0182 -1.7329 6.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8491 -2.3335 4.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 13 14 2 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 24 1 0 0 0 0
+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 2.1100 0.6910 0.3830 C 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.9300 1.5480 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3180 0.7020 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3010 -0.7000 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9650 -1.5190 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0575 -2.7749 0.4708 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1260 -0.6340 -0.3820 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9434 -0.9421 -1.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5750 -1.1320 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3770 -0.0450 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5590 1.0930 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0233 2.4849 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0252 1.2158 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9805 2.5226 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9636 -3.2433 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4470 -0.0516 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6568 3.0371 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6581 2.9262 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0932 2.5047 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 12 19 1 0 0 0 0
+M CHG 2 1 -1 7 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -1.7160 -1.8680 0.0070 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2900 -0.5880 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2590 0.4180 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8030 1.7380 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4980 2.0350 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4900 1.0130 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0690 -0.3540 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9720 -1.4190 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2580 -1.0840 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7380 0.1830 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8750 1.2500 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3039 0.1875 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5173 2.5346 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1927 3.0604 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9729 -1.8801 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7936 0.3531 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2519 2.2484 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CC=Cc2c1nccc2
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9940 -0.0359 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5207 0.9332 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8044 0.9924 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4297 2.1845 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7852 3.3061 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6559 3.3534 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3165 2.1613 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6897 2.1787 -0.9517 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3840 3.3614 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7319 4.5302 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3857 4.5376 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9940 -0.0359 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6413 0.7091 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2265 0.8016 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9923 0.2982 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4833 2.1749 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3086 4.1953 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4372 3.3799 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2909 5.4367 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8933 5.4463 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0416 -0.0464 -0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3316 -1.2160 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7489 -2.4301 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1210 -3.6076 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9512 -3.6366 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3662 -2.3806 -1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7251 -1.1969 -1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6261 1.4506 -3.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2089 0.1691 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8943 -1.0277 -3.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4907 -2.2698 -2.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1625 -3.4304 -3.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7365 -4.7409 -2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6524 -4.8661 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3435 -6.1591 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0688 -7.2537 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1199 -7.1153 -2.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4507 -5.8556 -2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2263 -3.3296 -3.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6146 -2.0949 -4.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9494 -0.9475 -4.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9320 -4.5410 -4.3989 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.5866 -5.6397 -3.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9756 -4.4423 -5.2810 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0416 -0.0464 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5697 -2.4600 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4709 -4.5289 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4452 1.5135 -3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3897 0.1062 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5321 -6.3129 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8032 -8.2319 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6666 -7.9709 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2631 -5.7267 -3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4350 -2.0213 -5.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2570 0.0057 -4.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 24 1 0 0 0 0
+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0535 -0.0707 0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3244 -0.0707 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0844 0.4019 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9296 -0.6904 1.7785 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6035 -1.9687 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5643 -2.3979 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5074 -2.7328 2.2350 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4584 -1.9418 2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0742 -0.6053 2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9005 0.4530 2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0289 0.1737 3.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3931 -1.1052 3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6385 -2.1587 3.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0344 -0.5121 -1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9611 0.9034 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ON(c1ccccc1)C(=O)C
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -1.0463 -3.1329 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0463 -3.6422 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4730 -2.9051 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl
+ OpenBabel08191913463D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+ 13 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)nc(n2C)N
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9940 -0.0624 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0825 -0.5492 3.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0818 -0.2112 3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8686 -2.3107 8.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0372 -0.0790 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 7 1 8 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913463D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c1ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCC
+ OpenBabel08191913463D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
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+ -1.4975 -2.1263 -3.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3475 -3.1833 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3475 -1.4442 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5675 -2.1263 -3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1409 -1.2079 -3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3475 -3.1946 -4.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1409 -5.4175 -3.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1409 -4.6944 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3742 -5.5151 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3742 -3.7760 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5942 -4.4581 -4.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1675 -3.5397 -5.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3742 -6.5424 -5.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3742 -5.5264 -6.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9476 -5.6240 -5.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cc(I)c(nc1=O)N
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9742 -0.0756 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5008 -0.8109 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0075 -2.2416 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0075 -2.2416 0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0075 -2.2416 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0075 -2.2416 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0075 -2.2416 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0075 -2.2416 0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan I 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9742 -0.0756 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8575 -0.3578 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5692 -0.8109 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 17 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl
+ OpenBabel08191913463D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0096 0.0970 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5363 -0.4953 -1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8793 0.0730 -2.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6100 1.1117 -2.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3726 -0.5611 -3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4095 -1.6729 -3.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9162 -2.3069 -4.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0885 -2.5101 -6.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5741 -3.2628 -7.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4559 -3.5861 -8.5283 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8604 -3.7673 -7.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6937 -3.5416 -6.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2017 -2.8269 -5.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2446 -2.5737 -3.6438 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7525 -2.2412 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7471 -3.6551 -2.3892 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5779 -4.4477 -1.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8723 -2.8160 -1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4104 -1.4922 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7417 -5.0691 -2.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0139 -5.5189 -3.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8026 0.1513 -5.3370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6529 -0.4633 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6529 1.1037 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0796 0.0970 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8986 -2.0979 -6.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2130 -4.3329 -8.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6967 -3.9142 -6.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4547 -1.5247 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3222 -0.9812 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1063 -0.9733 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5236 -4.7494 -4.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0940 -5.7529 -4.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6290 -6.3934 -3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1CC(C(O1)n1cnc2c1ncnc2N)O
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9253 -0.0660 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4520 0.1027 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9587 1.4242 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9587 1.4242 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9587 1.4242 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9587 1.4242 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9587 1.4242 -1.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9587 1.4242 -1.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9253 -0.0660 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8087 -0.7004 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6180 0.1027 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O
+ OpenBabel08191913463D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9197 -0.0596 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1906 -0.0596 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1922 1.5868 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1944 0.4443 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8773 -0.1760 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5298 -1.2604 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9901 -1.4856 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4352 -0.1212 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7134 -1.8862 1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2731 -2.6193 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9983 2.4932 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6817 1.6997 -3.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8838 0.8069 -2.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1974 -0.2653 -1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0466 3.0661 -3.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7256 -0.3884 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5469 2.7811 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4765 3.1895 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1234 1.1909 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8712 0.0529 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0935 -2.1551 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7488 -0.9419 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2128 -0.2532 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3255 -2.8192 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7596 -1.9877 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5644 -1.1337 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7416 -2.4477 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3230 -2.6627 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9538 -3.5457 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9999 3.2974 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9036 1.9312 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9296 2.8891 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2813 1.4030 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9760 -1.1568 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8361 -0.5568 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4285 3.3914 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H](CCl)Cl
+ OpenBabel08191913463D
+
+ 12 11 0 0 1 0 0 0 0 0999 V2000
+ 1.0740 -0.0609 0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6007 0.8919 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1074 2.2737 -0.5321 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6274 2.2737 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2207 1.8500 -2.1559 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5141 3.4681 -1.7110 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0740 -0.0609 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9574 0.6372 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4693 0.8919 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7507 2.5285 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9841 3.2464 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9840 1.5558 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 3 10 1 1 0 0 0
+ 4 5 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)OC(=O)OCC
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9289 -0.0630 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4222 0.4607 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8956 -0.3740 -2.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2917 -0.5358 -2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1175 0.0665 -1.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7650 -1.3705 -3.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1611 -1.5322 -3.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9870 -0.9300 -3.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6344 -2.3669 -4.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0305 -2.5287 -5.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6596 -1.1768 -5.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5722 -1.0605 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5722 0.5660 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9989 -0.0630 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6478 0.4607 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7789 1.4582 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4733 -2.9432 -4.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1968 -3.1877 -5.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4933 -0.5179 -4.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7116 -1.2987 -5.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2167 -0.7623 -6.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=NC(c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cncc(n1)C
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC
+ OpenBabel08191913463D
+
+ 76 77 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 10 10 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O
+ OpenBabel08191913463D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 29 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F
+ OpenBabel08191913463D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0731 0.0597 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5664 1.2719 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6370 1.6121 0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1791 2.1453 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5779 3.3505 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8305 3.0807 0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4122 2.5332 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2145 3.3103 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6949 2.6506 1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0728 2.6305 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6148 1.7505 3.1387 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9798 1.7504 3.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8031 2.6255 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2680 3.5134 1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0257 4.3246 1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9059 3.5141 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3375 4.3957 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0079 4.1765 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5290 4.8150 -0.8816 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3010 2.6134 2.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7434 0.8186 3.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9292 -0.0597 3.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9128 -0.1845 1.9569 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7164 -0.8329 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7164 0.0991 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1431 0.0597 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4587 1.0022 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1822 0.7673 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4740 1.4136 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0322 2.3466 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0182 4.0979 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0210 2.1505 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3993 1.0696 4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9014 5.2187 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8377 1.6961 4.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1938 1.7576 5.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2759 -0.1363 7.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2692 -1.3949 3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 48 1 0 0 0 0
+ 28 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cccc2c1ccc1c2cccn1
+ OpenBabel08191913463D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9252 -0.0651 0.0129 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2552 -0.0651 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9399 1.1146 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3994 2.0381 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1141 -0.0032 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2066 -2.5238 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3930 -4.6050 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0613 -1.6638 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2048 -3.8253 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9221 -5.9112 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCc1cc(O)nc(n1)S
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0583 0.0772 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5516 1.3756 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0582 1.4995 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5516 0.3250 -2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9841 -0.9281 -2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7127 -1.9937 -3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1793 -3.2662 -2.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0175 -1.9021 -4.3028 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4467 -0.6797 -4.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1752 0.4589 -4.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3970 -0.5652 -6.2850 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7016 -0.7496 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7016 -0.0101 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1283 0.0772 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5184 1.3756 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9083 2.2023 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7016 2.4135 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1282 1.4995 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5450 -1.0392 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9812 -4.0791 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7393 0.7315 -6.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1
+ OpenBabel08191913463D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0698 0.0638 0.0325 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4398 0.0638 0.0325 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.9245 -2.5168 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9712 2.5910 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0322 -4.1850 5.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3451 -2.7245 6.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9532 -4.2734 7.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0753 -2.8092 7.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6883 -4.7875 7.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0082 -3.9314 5.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3797 -1.2552 5.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7062 0.3416 5.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 38 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1O)C)C
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9062 0.0097 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3995 1.3149 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3121 1.3828 1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1844 2.5768 2.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0639 3.7539 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7407 2.4409 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4442 5.0947 2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5495 -0.0890 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9248 0.5727 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1804 2.5774 3.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7318 1.5235 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4306 5.4086 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9045 4.6910 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4767 5.0794 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1576 5.2782 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2813 5.8704 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C
+ OpenBabel08191913463D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9543 -0.0889 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4809 -1.4212 0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2499 -3.0963 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1222 -4.1605 -2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3152 -3.5213 -2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5501 -5.2444 -3.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6174 -6.0777 -5.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4071 -6.3027 -3.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2069 -6.8393 -2.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5976 0.4989 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1927 -8.2933 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0626 -8.5339 -9.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4039 -8.8372 -6.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9790 -8.2556 -5.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3357 -6.2087 -11.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3082 -6.7718 -12.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0377 -7.9015 -11.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 52 1 0 0 0 0
+ 29 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC1=C(Cl)C(=O)OC1
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9577 -0.0384 -0.0821 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7377 -0.0384 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2444 -1.4181 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9219 -1.7591 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6811 -0.8015 2.6283 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9847 -3.2013 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4377 -3.8973 2.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4099 -3.7476 0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0177 -2.6936 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0944 0.2111 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0944 0.6834 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5724 -2.7138 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9883 -2.7924 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 3.0570 -0.5190 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4330 0.1120 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0790 1.9750 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3016 3.4280 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6712 3.9618 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8637 5.2181 0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8573 3.0113 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9508 3.2383 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9661 4.2817 -1.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0146 2.3573 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3592 2.6174 -1.8904 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0278 1.2672 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9436 1.0474 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8821 1.8962 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5109 1.5902 1.9410 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9451 -0.3521 1.8836 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1750 1.0820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9140 -0.2750 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3700 -0.7730 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2480 -1.3830 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 1.5310 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0609 2.1217 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4943 4.0659 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1927 4.9151 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8645 0.6003 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5427 -1.8289 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6201 2.5144 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)c1cccnc1
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0708 -0.0019 -0.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3358 0.1774 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9351 0.1774 -1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0958 0.3628 -2.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1865 -0.4573 -2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8417 -0.2429 -4.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3913 0.7499 -4.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3619 1.5513 -4.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7255 1.3522 -3.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5608 -0.1264 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0908 -0.0019 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5058 -1.2232 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6854 -0.8419 -4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8918 0.8877 -5.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1008 1.9847 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F
+ OpenBabel08191913463D
+
+ 37 40 0 0 1 0 0 0 0 0999 V2000
+ -0.5608 0.8309 -1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0311 1.8192 0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.2446 3.9267 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9434 9.9574 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0174 4.8963 -2.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7375 3.9035 -1.9648 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1202 1.4150 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0961 1.7774 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9154 3.4937 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3702 5.8207 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC
+ OpenBabel08191913463D
+
+ 63 62 0 0 0 0 0 0 0 0999 V2000
+ 0.9344 -0.0078 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5989 -2.8953 2.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0922 -3.6225 3.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4919 -0.9809 4.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7292 -0.8999 6.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0923 -5.7613 2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3507 -5.3874 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
+ OpenBabel08191913463D
+
+ 41 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9391 0.0085 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6376 -0.9408 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7891 -1.9294 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7925 -1.4668 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2969 -3.1322 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5804 -1.7622 3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4284 -2.9026 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0848 -3.4276 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0024 -0.6046 4.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4291 0.0517 4.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7699 1.3549 4.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8865 2.4613 5.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8969 2.7927 5.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8117 2.2842 6.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0135 3.8991 5.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2285 5.0120 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3084 5.1565 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9521 2.6231 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4894 3.5881 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0320 2.7676 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 23 1 0 0 0 0
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+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
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+ 7 25 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 8 27 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 8 29 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCBr
+ OpenBabel08191913463D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9469 -0.0822 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4403 0.7859 1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9469 2.2074 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4402 2.7608 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0798 2.7608 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5864 3.6289 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0798 5.0504 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5864 5.6038 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5464 5.6038 -0.7474 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5903 0.3074 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5903 -1.0829 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0169 -0.0822 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6297 0.7859 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7969 0.3963 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5902 2.8185 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0169 2.2074 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7969 3.7615 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7969 2.1497 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4364 3.1504 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4364 1.7602 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6564 3.6289 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2298 3.2393 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4364 5.6615 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0098 5.0504 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2298 6.6045 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2298 4.9928 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 7 24 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 25 1 0 0 0 0
+ 8 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C
+ OpenBabel08191913463D
+
+ 54 56 0 0 1 0 0 0 0 0999 V2000
+ 3.6674 3.2202 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0100 2.8577 2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8515 2.3574 2.8693 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3782 1.2044 2.1888 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.7052 -3.3252 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7751 -2.5845 -0.4694 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.2488 -2.4814 -1.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6684 -2.5109 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2065 -1.3457 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6169 -1.1929 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9613 -0.4836 0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8848 1.2181 0.7558 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.9369 2.0538 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2958 1.8141 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4361 2.7319 -0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8437 1.9372 -1.7438 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9929 0.4538 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6466 -0.2488 -1.5560 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6989 0.6031 -2.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7243 2.1386 -2.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8029 2.9149 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7217 3.2585 -2.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1242 3.2968 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3600 4.0806 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3174 2.3494 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5403 3.5972 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9033 3.9692 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7741 2.1087 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3600 3.7285 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3082 1.2044 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8288 -3.0838 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0097 -3.4314 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0181 -2.4330 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8568 -1.4237 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2762 -1.3680 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8653 -0.4253 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2600 -1.2706 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9161 -0.6348 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6045 -1.0937 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9568 1.6259 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9039 3.0523 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2827 2.0716 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0096 1.0207 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4719 2.3753 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1606 3.4747 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7859 2.2602 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3513 0.3436 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6866 0.0149 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7701 -1.1956 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1100 1.5881 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 0.1786 -3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7340 0.6539 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7034 4.3325 0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4156 4.4453 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 25 1 0 0 0 0
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+ 10 37 1 0 0 0 0
+ 10 38 1 0 0 0 0
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+ 11 18 1 0 0 0 0
+ 11 39 1 6 0 0 0
+ 12 13 1 1 0 0 0
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+ 13 41 1 0 0 0 0
+ 13 42 1 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 47 1 0 0 0 0
+ 17 48 1 0 0 0 0
+ 18 49 1 6 0 0 0
+ 18 19 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 23 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOO
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0751 0.0575 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5684 -0.4168 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0417 0.4557 2.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3617 0.4557 2.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7184 1.0488 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7184 -0.6000 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1451 0.0575 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5016 -0.4168 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9251 -1.4082 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6951 1.0702 3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 2 8 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)cccc2C
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 3.8610 0.3600 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3920 0.0160 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8950 -1.3190 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5370 -1.5320 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4040 -0.4900 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0820 0.8390 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4850 1.0380 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8460 1.9210 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1970 1.6820 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6490 0.3430 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8090 -0.7270 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3470 -2.1320 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0897 0.8983 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0965 0.9658 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4386 -0.5402 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5709 -2.1460 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1797 -2.5406 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8541 2.0418 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4854 2.9282 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8942 2.4924 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7035 0.1623 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9269 -2.2856 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9641 -2.2838 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5327 -2.8259 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0724 -0.0261 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3433 -0.0261 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1033 -1.1236 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2380 -0.7365 1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1163 -1.8036 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7793 -3.0803 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6124 -3.3903 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7649 -2.4030 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6138 -4.1126 2.3975 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.6543 -3.7976 2.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2289 -5.4267 2.3526 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.1033 1.0713 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4231 2.0535 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1831 3.1509 -2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9068 4.4992 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5953 5.3348 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6603 4.9718 -3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9183 3.6304 -3.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2021 2.7384 -2.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4328 0.2774 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1235 -1.5592 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3555 -4.4165 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8237 -2.6676 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1733 1.0713 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3531 2.0535 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2338 4.8747 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2275 6.3301 -2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2875 5.6889 -3.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6889 3.2702 -4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4679 1.7020 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 19 30 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(C)(C)C)OP(=O)(F)C
+ OpenBabel08191913463D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9212 0.0542 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4145 1.3974 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9212 2.5017 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4145 2.2628 -1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4145 3.8448 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4412 2.5017 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0055 1.3974 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5821 1.1255 -1.0795 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0402 1.1364 -0.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8757 2.5223 -1.5689 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1921 0.8379 -2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5645 -0.1139 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5645 -0.7231 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9912 0.0542 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7712 1.5656 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6555 2.2628 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7712 3.0401 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7712 1.3172 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7712 4.0130 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7712 4.6222 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6555 3.8448 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7979 2.6698 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7979 1.5561 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7979 3.2790 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7915 -0.0483 -2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7817 1.6739 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3599 0.7198 -3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C
+ OpenBabel08191913463D
+
+ 40 42 0 0 1 0 0 0 0 0999 V2000
+ -2.2060 -1.4601 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5120 -0.6516 -1.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1720 -3.4702 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5987 -2.8837 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4826 0.4824 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2441 0.4624 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c3c1cccc3c(cc2)O
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ 8.1897 1.2092 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0125 0.0947 0.0296 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.1175 -1.1599 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5059 -3.4019 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4472 -6.8890 -1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3931 -8.3179 -1.8243 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4058 -0.3636 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913463D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 0.9244 -0.0171 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4177 -1.3997 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3129 -2.0513 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3041 -3.2097 -1.9102 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5410 -3.9634 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9647 -5.1195 -1.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9082 -3.3599 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9567 -4.1809 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7159 -3.6507 2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0530 -2.3796 2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9179 -1.6051 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3045 -2.0939 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9391 -7.5893 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4648 -5.1298 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0394 -4.3267 3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2952 -0.6038 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6308 -8.8247 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6696 -8.6090 4.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(C(F)(F)F)(Cl)F
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9496 -0.0859 -0.0089 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2796 -0.0859 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7863 -0.7541 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3429 -2.0071 1.3072 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1163 -0.7541 1.2588 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3429 -0.0857 2.3198 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8729 -0.9804 -1.4289 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9716 0.0877 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4650 0.1128 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2356 -1.0839 -3.3577 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4499 0.1265 -4.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1992 1.3432 -3.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4346 2.6000 -4.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1288 1.4039 -5.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9335 0.1837 -5.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2637 -0.8129 -6.3046 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6826 -0.1218 -7.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5773 1.2134 -7.2767 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8968 2.2842 -8.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1289 -0.7471 -8.7815 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1077 3.8979 -6.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6150 -0.7947 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0416 0.0877 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2534 3.5358 -3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2747 2.1876 -9.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9242 2.2092 -8.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7240 3.2350 -7.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1690 -1.7634 -8.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3986 -0.1647 -9.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4850 3.9478 -6.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1345 3.9695 -6.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8672 4.7065 -5.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9369 0.0069 0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2078 0.0069 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1155 1.2121 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4286 0.7494 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCNCCCNc1c2ccccc2nc2c1cccc2OC
+ OpenBabel08191913463D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 0.9329 -0.0740 0.0044 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7129 -0.0740 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1422 -5.4727 -3.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2107 -5.8247 -2.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6874 -5.0566 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3361 -9.5748 -4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2167 -8.4436 -5.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1961 -10.1413 -5.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3
+ OpenBabel08191913463D
+
+ 47 49 0 0 1 0 0 0 0 0999 V2000
+ 0.9564 -0.0628 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3323 1.9036 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9198 2.8893 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4250 4.1647 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4902 5.1893 1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -3.9659 2.5708 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8720 3.1408 -2.8322 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -3.9495 3.4895 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9799 2.2859 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5174 4.0972 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1340 2.2073 -3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3819 0.6460 -4.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8192 -0.0201 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5035 1.5688 -4.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9492 0.7412 -3.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2oc(=O)ccc2cc2c1occ2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0844 -0.0353 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0256 -2.0515 2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2711 -1.6287 2.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8692 -2.4828 3.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0352 -3.4021 4.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8942 -2.4097 4.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2637 -4.1753 5.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
+ OpenBabel08191913463D
+
+ 37 36 0 0 0 0 0 0 0 0999 V2000
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+ 0.6906 3.0364 3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1236 -0.3750 4.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3833 0.1076 5.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7866 -1.3324 3.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4198 0.2731 3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3957 0.8586 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3273 -1.2431 3.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8028 -0.5692 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6357 -1.6396 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1Cl)O)Cl
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9538 -0.0323 0.0826 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7338 -0.0323 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4463 1.1546 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7666 1.1575 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4813 -0.0315 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8072 -1.1554 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4079 -1.1554 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5296 -2.6928 0.3901 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5080 -2.3822 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2612 -0.0301 0.3120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0168 2.0209 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1943 2.0246 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0015 -3.2395 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ 1.0011 -2.6406 -0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2191 -1.3085 -1.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9291 -2.2854 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4645 -3.5913 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9985 -4.5922 -2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0298 -4.3090 -3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5022 -2.9806 -3.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9310 -1.9757 -2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5789 -2.6709 -4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0689 -1.3590 -4.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0679 -1.0731 -5.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6399 -2.0895 -6.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1644 -3.4139 -6.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1290 -3.7060 -5.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6439 -5.0786 -5.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6110 -5.3747 -4.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2213 -6.0922 -5.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2157 -5.8089 -6.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7211 -4.4480 -6.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7498 -4.1389 -7.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2045 -2.8373 -7.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6697 -1.8188 -7.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0609 -0.0277 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6782 -3.8128 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6313 -5.5924 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2796 -0.9672 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6474 -0.5742 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4251 -0.0682 -5.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2501 -6.3777 -4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8667 -7.0980 -5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6362 -6.5927 -7.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1876 -4.9111 -8.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9881 -2.6155 -8.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0421 -0.8212 -7.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 36 1 0 0 0 0
+ 25 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1
+ OpenBabel08191913463D
+
+ 30 32 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7790 -0.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.9994 2.0299 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3288 1.8693 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4932 -0.9269 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2758 -0.7919 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5494 -0.8292 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3362 -1.8563 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6055 -0.7130 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2808 1.5689 4.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7801 4.0314 4.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5859 5.1972 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7262 1.4729 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7142 2.7187 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1618 3.9805 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2551 2.9777 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3984 1.8931 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3101 2.1198 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0223 0.0372 -0.0901 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8023 0.0372 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5967 2.7959 -0.0864 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6839 2.7946 -0.0952 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5243 0.1134 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8909 -1.1143 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5044 -1.1595 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6451 -2.7183 -0.1010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3028 0.1857 -0.0764 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2595 2.5481 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cnc2c(c1)C=C[C@H]1[C@@H]2O1
+ OpenBabel08191913463D
+
+ 18 20 0 0 1 0 0 0 0 0999 V2000
+ -2.5810 0.7530 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6160 -0.6320 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 -1.3540 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2520 -0.7040 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2130 0.6890 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 1.4110 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1770 1.1550 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3860 -0.0210 -0.8400 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.8630 -1.4980 0.4400 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -3.4769 1.3117 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5380 -1.1416 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3738 2.4808 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9459 2.3294 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0116 1.7833 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9031 0.3091 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4428 -2.2795 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 1 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0067 0.0993 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5001 1.5063 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2306 2.0953 -0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8431 2.1627 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3698 3.4772 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2521 4.4078 2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6248 5.5696 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6078 5.9437 2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4096 4.9990 1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8979 3.7899 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7910 2.8013 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0051 3.0947 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2688 1.5499 0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1031 0.6263 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1840 -0.7106 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9001 -1.5058 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7259 -1.0304 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6442 0.3104 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8647 1.1315 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8742 2.6318 -1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6010 3.1214 -2.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0710 3.4863 -0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6501 -0.2302 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6501 -0.5617 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0767 0.0993 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3119 4.2614 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9601 6.9329 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4505 5.2043 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7447 -1.1061 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7630 -2.5661 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4216 -1.6606 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1953 0.7262 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0772 4.4733 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCP(=O)(OCC)OCC
+ OpenBabel08191913463D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0298 -0.0950 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5232 0.1362 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1332 -1.1992 -2.5163 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3387 -0.3165 -2.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2562 -2.2578 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8436 -1.5705 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7355 -0.3590 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7098 -2.4617 -3.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0276 -1.8692 -5.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6732 -1.0385 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6732 0.6859 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0998 -0.0950 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5468 0.1362 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8798 1.0798 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1713 -1.2506 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9197 -2.2252 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6594 0.2958 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4246 0.1589 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7503 -0.6788 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0464 -1.1894 -5.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8667 -2.8728 -5.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3290 -1.0883 -4.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1229 -1.5906 -6.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5087 -2.7717 -4.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(cc1)O)(CC(C)(C)C)C
+ OpenBabel08191913463D
+
+ 37 37 0 0 0 0 0 0 0 0999 V2000
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+ -0.9627 -0.5009 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4693 -1.4642 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9893 -1.4642 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9627 -1.0270 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3193 -0.8087 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3193 0.4850 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3193 -3.1725 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3193 -3.5428 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3460 -0.4783 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3460 -2.1423 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3460 -1.7720 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3193 -0.0411 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1073 -1.0270 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3193 -1.7051 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1340 -1.9014 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7073 -2.2092 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(N)c(cc1C)C
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9401 -0.0603 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4335 0.8405 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2948 0.3745 2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8294 1.3046 3.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8305 0.8762 4.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4388 2.5447 3.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6176 2.6500 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0268 3.5525 4.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4341 -0.6746 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2188 1.5515 4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1369 -0.0963 4.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0856 3.6105 3.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8183 3.2427 5.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5902 4.5137 3.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 31 31 0 0 1 0 0 0 0 0999 V2000
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+ 10 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=S1(=O)CCCC1
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O
+ OpenBabel08191913463D
+
+ 41 45 0 0 0 0 0 0 0 0999 V2000
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+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0264 -0.0146 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5197 1.3946 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2110 1.6300 -1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0640 6.1823 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0331 7.0865 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC
+ OpenBabel08191913463D
+
+ 62 66 0 0 0 0 0 0 0 0999 V2000
+ 0.9494 0.0590 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4427 1.4860 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4482 3.6640 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4707 8.4306 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1500 8.6396 -3.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 36 62 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCC2C(C1)c1ccccc1C1C2O1
+ OpenBabel08191913463D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+ 14 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ 13 14 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9504 -0.0669 -0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2154 1.1549 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5674 2.3877 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4431 3.3766 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3838 3.3433 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5536 2.1293 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8077 1.0376 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1651 -0.2856 1.6315 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4777 -1.3056 1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8351 -2.6288 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2164 -2.9679 1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6643 -4.1017 2.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8077 -4.9777 2.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4379 -4.7976 2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0394 -3.5334 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2771 -6.1582 3.6838 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -2.4872 2.0882 2.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7008 0.8952 3.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1746 3.1911 2.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9873 4.3056 2.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1099 4.3923 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9640 5.7668 2.5100 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0262 6.9018 2.9281 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7883 6.2066 1.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0134 5.3878 3.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4803 4.1004 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9076 -2.3648 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7105 -4.2449 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2435 -5.6106 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0432 -1.3491 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3752 0.8787 3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8964 3.1741 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9882 5.3163 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5530 6.1951 4.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 31 1 0 0 0 0
+ 31 43 1 0 0 0 0
+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN=NO
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9189 0.0575 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4289 -0.3844 1.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7360 -1.5373 1.7402 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2793 -1.9491 2.9645 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5623 1.0464 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5623 -0.6098 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9889 0.0575 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5209 -2.8562 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
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+ 1 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9002 0.0015 -0.0054 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2702 0.0015 -0.0054 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.6043 1.5596 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2210 1.9090 -3.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2867 1.1470 -3.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7165 0.0035 -2.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0402 -0.3539 -1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8690 -0.7505 -3.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0368 0.4696 -6.8128 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 7.2739 -2.5855 -3.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3368 -1.2369 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4212 -0.9103 -4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6662 3.1381 -5.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8812 3.7667 -7.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9406 2.5643 -8.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 6 1 -1 2 1 18 1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Cc1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8693 -0.7096 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5018 -2.0459 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8022 -2.6831 -2.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5041 -2.0229 -3.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8659 -0.6821 -3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5471 -0.0288 -2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8119 -2.6597 -4.7612 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7101 -0.5080 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7132 1.0095 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9901 -2.5714 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4950 -3.6979 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3946 -0.1589 -4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8202 0.9969 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3139 -2.1663 -5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5430 -3.6350 -4.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCCCCN
+ OpenBabel08191913463D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0409 -0.0693 -0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5509 0.9844 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0575 0.7231 -2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5509 -0.6279 -2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9691 -0.6279 -2.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4758 0.4617 -3.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9691 0.2003 -5.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4591 -1.1062 -5.6492 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7009 -0.9758 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0609 -0.0693 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5191 0.9844 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9075 1.9354 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7009 1.4901 -3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1275 0.7231 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9075 -0.8119 -3.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9075 -1.3949 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3258 -1.5789 -3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3258 -0.4439 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5458 0.4617 -3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1191 1.4127 -3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3258 0.9673 -5.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1009 0.2003 -5.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1191 -1.2816 -6.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1191 -1.8373 -5.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9764 0.0110 0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2571 -1.9060 -3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6471 -2.1589 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3455 -3.7834 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9279 -3.5190 -3.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3501 -4.6898 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7047 -4.9349 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0775 -4.2760 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7823 0.4372 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8508 0.3853 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9614 -1.2871 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6617 -2.8433 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4114 -4.0353 -4.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6708 -2.4913 -5.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8566 -5.2064 -3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4752 -5.6446 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3694 -4.4731 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 17 27 1 0 0 0 0
+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=S)NCC=C
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0487 0.0690 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3137 -0.6130 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3063 -0.6130 1.0214 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0487 -1.2950 2.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5187 -1.2950 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0253 -0.6310 3.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8075 -1.3289 4.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5387 0.5423 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0687 0.0690 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5387 -1.7683 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8753 -2.3029 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8753 -0.7546 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7668 0.3855 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1641 -0.8615 5.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0659 -2.3454 4.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C
+ OpenBabel08191913463D
+
+ 49 53 0 0 0 0 0 0 0 0999 V2000
+ 1.0567 0.0737 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3467 -0.7030 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6404 -1.5780 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8521 -2.7358 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7025 -2.5869 2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0459 -1.5996 3.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6783 -0.7244 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4763 -1.9379 6.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3868 -3.5410 3.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8916 -3.4750 3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2276 -3.8720 1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7748 -5.1959 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7324 -3.8060 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5433 -2.9180 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2101 -1.3844 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1127 -3.6750 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1980 1.0928 3.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2134 -0.6976 7.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5027 2.2765 6.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5905 3.4164 7.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5781 5.7581 7.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9243 4.3049 4.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0456 -4.5386 3.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1503 -3.2615 4.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3733 -4.1466 4.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2328 -2.4774 3.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7847 -5.2394 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0736 -2.8084 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9689 -4.0855 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2141 -4.4776 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8845 -1.9204 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4840 -2.9644 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7798 -3.1975 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 29 48 1 0 0 0 0
+ 29 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0096 -0.0750 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5196 -0.8369 -1.2232 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3255 -2.0221 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0710 -3.1774 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1129 -4.1328 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0703 -4.1391 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2268 -2.9912 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3233 -1.9612 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9508 -5.3570 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7630 -6.4806 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6435 -7.6985 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4681 -8.7482 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7339 -7.6610 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8854 -8.7379 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0954 -8.7208 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8558 -7.6539 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6113 -6.5977 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5233 -6.5966 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8748 -0.4135 -2.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6530 -0.5275 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6530 0.9321 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0796 -0.0750 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8315 -3.3332 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1260 -4.9038 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0651 -2.8935 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4245 -1.1022 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7183 -5.3306 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9955 -6.5070 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1539 -9.5125 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4166 -9.6360 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6220 -7.6179 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2768 -5.7598 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3101 -5.7303 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5121 0.5785 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9388 -0.4285 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4319 -1.0822 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913463D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9497 -0.0647 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4430 1.1999 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9163 1.2452 -2.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3363 1.2452 -2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8430 2.4613 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3655 3.6910 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5733 3.7634 -2.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6627 4.8423 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4326 4.7604 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9128 3.5207 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6069 2.3740 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0837 1.1102 0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6620 3.4273 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0678 2.2772 2.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0029 4.4880 2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5852 5.7860 2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7608 5.9735 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9435 6.8770 2.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7057 6.6858 4.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1282 5.3987 4.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7772 4.3046 3.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5930 -0.9208 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5930 -0.0988 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0197 -0.0647 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6270 1.1999 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7997 2.0560 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6930 0.3550 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6930 1.2793 -3.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3584 2.9306 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3043 5.7906 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8648 0.2852 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6211 7.8620 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9804 7.5219 4.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7254 5.2552 5.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1030 3.3229 3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C
+ OpenBabel08191913463D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9167 0.0343 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4101 -1.1698 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3836 0.0790 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3487 -0.3159 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8393 0.3876 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9965 1.4718 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0118 1.8856 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2045 1.1537 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1999 3.0473 -1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5638 2.3770 -0.0563 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4882 3.7339 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3934 -2.3609 -0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8834 -2.1336 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3767 -3.2404 2.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5601 -0.0155 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6599 -1.1698 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4761 -1.1680 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6272 0.0987 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9979 1.4439 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1156 2.7148 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1746 3.4586 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6908 4.3971 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3144 3.3377 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4148 4.2690 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7334 -3.2613 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5267 -1.1891 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7334 -4.1849 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7334 -3.0750 3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3067 -3.2404 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7601 -1.3545 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7601 -1.9682 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7600 -3.0782 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 23 1 0 0 0 0
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+ 19 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9185 -0.0564 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4452 0.8858 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9518 2.2718 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0678 3.2718 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5745 4.6578 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6103 4.7260 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9518 0.5083 2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4785 1.4504 3.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1576 5.9279 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6703 7.1026 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6167 7.0373 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0771 5.7875 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1224 8.2253 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0100 8.1401 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6334 9.4327 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6885 9.5642 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2270 8.4145 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2688 8.5460 -2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7572 9.7981 -2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2307 10.9291 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2130 10.8254 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6859 11.9921 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9185 -0.0564 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6248 0.8858 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0038 2.4609 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9842 3.0827 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5952 -0.4674 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8118 2.3622 3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9559 5.9692 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7217 5.7201 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6846 8.5452 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8499 8.6983 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2926 7.1168 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2319 10.3095 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6847 7.6794 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5492 9.9021 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6289 11.8932 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9402 11.9152 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 35 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1c(C)n(n(c1=O)c1ccccc1)C
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0668 -0.0618 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2930 -0.0618 -0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C1=C(C)OCCS1)Nc1ccccc1
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9216 0.0275 0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3444 -2.3760 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2178 -1.7650 -3.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4884 -1.0329 -2.2472 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1925 1.8623 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7177 3.1348 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2521 3.8125 3.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1733 3.4749 3.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5754 -1.0329 -3.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5712 -2.5304 -3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9475 0.9449 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4125 3.5662 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8131 4.6573 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7231 4.1392 4.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1296 1.8551 4.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6901 0.5161 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc(c1C)N
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ 0.2760 -1.3387 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8129 -1.4417 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1326 -2.7382 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9333 -3.7815 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0688 -3.6063 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6347 -2.4033 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8273 -2.3255 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1603 -4.6869 1.4517 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5010 0.8039 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3794 -0.5835 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5071 -2.9095 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4696 -4.7021 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5112 -2.5502 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5695 -3.0325 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2406 -1.3390 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3494 -5.5662 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8289 -4.5573 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[N-]=[N+]=NCC(C(=O)O)(N)C
+ OpenBabel08191913463D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0431 -0.0897 -0.0092 N 0 5 0 0 0 0 0 0 0 0 0 0
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+ 4.3199 0.5957 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0614 1.6340 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4413 1.6543 -3.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3719 -1.6012 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7849 -1.9949 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0614 -1.9300 -3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C
+ OpenBabel08191913463D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0204 0.0480 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5137 -1.3828 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4129 -4.0259 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7701 -1.6300 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7397 -0.5406 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6346 -3.2334 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9161 -5.4578 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7873 -0.0792 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5255 -2.3903 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0069 -4.2346 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3611 -5.6250 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6450 -5.6242 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0965 -6.1322 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC
+ OpenBabel08191913463D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9340 -0.0637 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1202 2.2334 2.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2270 3.8416 5.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6927 5.0017 7.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1633 4.5299 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5225 4.7086 6.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4156 5.3772 7.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1300 2.3328 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3650 5.5043 8.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4679 4.8460 8.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0632 6.3717 7.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3886 5.4175 6.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C
+ OpenBabel08191913463D
+
+ 56 59 0 0 1 0 0 0 0 0999 V2000
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+ 3.7870 -0.2349 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3314 -1.0081 -12.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0091 -1.0786 -10.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4370 0.1645 -11.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5160 1.6114 -9.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0063 0.9360 -9.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5509 -1.1785 -7.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5901 0.3650 -8.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8742 -1.1070 -9.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 23 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO
+ OpenBabel08191913463D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0657 -0.0446 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5923 -0.7496 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0990 -2.1820 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5690 -2.1820 1.1545 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3040 -2.8524 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8739 -4.1182 2.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3253 -2.2248 2.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7647 -0.8765 2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8571 -0.2196 3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8285 1.0656 4.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7547 -7.1548 5.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0657 -0.0446 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9490 -0.2725 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4777 -0.7496 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7423 -2.7132 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7423 -2.6591 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0790 -1.7168 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0955 -4.6065 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8380 -4.3796 6.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2433 -6.1236 6.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8192 -6.4685 5.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4086 -8.1248 6.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1194 -7.1921 4.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1249 -5.8399 6.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 26 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3
+ OpenBabel08191913463D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9250 -0.0571 0.0332 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2950 -0.0571 0.0332 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0300 1.0311 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0055 3.1644 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9757 4.5491 3.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9001 1.0436 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0522 7.1974 3.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4979 5.9155 5.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(COC(=O)C)C
+ OpenBabel08191913463D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0556 0.0766 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2818 0.0766 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9918 -0.8322 0.8605 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2568 -1.7731 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5998 -3.1045 1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3512 -3.5744 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8217 -2.8035 -0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4618 -0.8322 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5153 -1.5993 2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2048 -1.6286 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7704 -5.1440 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1834 -5.6844 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4599 -5.1734 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8185 -1.0480 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8185 0.1291 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8185 -1.5778 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0036 0.0867 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0504 -5.9755 4.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1378 -6.5777 4.8845 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -2.9436 -7.7780 5.5158 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 1.4267 -5.0684 -0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2651 -6.0185 1.2014 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6470 0.9769 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6470 0.0527 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0736 0.0867 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6739 -2.4253 2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9287 -5.7455 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4683 -7.4402 4.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 17 1 0 0 0 0
+M CHG 4 12 1 14 -1 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0513 -0.0247 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3413 1.1531 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1787 1.1531 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9196 2.1983 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1758 3.3522 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8244 4.3143 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2912 2.2222 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1658 3.7033 -0.8985 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0207 1.2088 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3104 0.1504 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9261 0.0987 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0928 -1.4695 1.6617 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2859 -1.1629 2.0144 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9055 1.2739 0.5371 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0513 -0.0247 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1cccc2c1nccc2)OCc1ccccc1
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+ 18 31 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2
+ OpenBabel08191913463D
+
+ 47 51 0 0 0 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0180 -0.0020 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3520 1.1660 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.2070 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 -1.1640 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1373 -0.0263 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7399 -1.2119 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0449 -2.5198 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6078 -3.6274 1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6765 -2.5029 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4318 -3.3295 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8324 1.2815 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2694 2.3891 0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1680 -3.3237 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8288 -2.4402 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5418 -1.6051 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6933 -1.6410 0.5596 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6043 -0.6582 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0006 -2.6607 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5937 -3.6958 -2.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3231 -4.0201 -2.6257 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5300 -4.1142 -3.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7557 -3.5772 -3.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1418 -2.6239 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3032 -2.1486 -2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8992 0.8749 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5542 -0.0011 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9022 -0.8724 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3903 1.1114 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8494 2.0445 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1425 1.3441 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5830 2.0392 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1029 -1.2916 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5783 -2.0447 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8409 -2.0478 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3752 -1.1130 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7032 -1.2238 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8991 -1.0312 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4528 -1.2222 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9020 0.0171 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2061 -0.1031 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 -4.8657 -4.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4597 -3.9153 -4.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1368 -2.2347 -3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6304 -1.3947 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 1 30 1 0 0 0 0
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+ 27 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1=C[C@@H]2[C@H](C=C1)O2
+ OpenBabel08191913463D
+
+ 13 14 0 0 1 0 0 0 0 0999 V2000
+ 1.0630 -1.0910 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1200 -1.6140 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5850 -1.0060 -0.4150 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.2550 1.6360 -0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9870 1.1430 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5930 0.0480 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6840 0.8830 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6823 -1.6034 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1985 -2.6324 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2189 -1.7503 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0378 2.6789 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5865 1.7428 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6583 0.0493 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(CC(=O)c1ccccc1N)N
+ OpenBabel08191913463D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9345 0.0164 -0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2245 1.2461 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2955 1.2461 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8021 0.5283 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2955 -0.9048 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1214 -1.8708 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1989 -1.1826 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7158 -2.1442 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0864 -2.3939 -2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9375 -1.6837 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4121 -0.7437 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0382 -0.4608 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5349 0.4747 0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7855 0.5544 1.1259 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9345 0.0164 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6521 2.2549 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8721 0.5283 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4455 1.0318 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0647 -2.6951 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4885 -3.1318 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9913 -1.8686 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0626 -0.2213 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4672 0.6647 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1563 0.9926 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8055 0.5544 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4455 -0.4072 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
+ OpenBabel08191913463D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6470 0.0007 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1628 -0.7144 -1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1520 -0.7268 1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2330 1.6602 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2773 2.7772 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2582 2.6820 -0.8226 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3764 3.6990 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2325 3.5672 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5540 4.7759 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6557 4.7943 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5328 3.7787 0.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9471 5.9390 1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2357 1.8470 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2459 4.3850 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6877 3.5763 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3194 2.6459 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8536 5.5847 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1316 6.0670 2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0759 6.8326 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8424 5.7364 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+ 19 32 1 0 0 0 0
+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ -0.6590 -1.2280 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3900 -0.1120 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7320 1.1400 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6630 1.2080 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3710 0.1170 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8794 0.1915 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4805 -0.4483 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8319 -0.4004 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6298 0.3047 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6285 0.8866 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3455 2.5571 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8584 1.6886 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3117 2.3518 2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1417 3.0238 3.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5153 3.0574 3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0330 0.3727 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7450 -1.1270 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1260 -2.1840 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2946 2.0215 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3244 -1.9955 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 3.4330 -0.6400 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1190 -0.2260 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8600 1.1710 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5930 1.6520 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5140 0.7680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2780 -0.6380 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0640 -1.1370 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4080 -1.5000 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6860 -0.9940 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.3970 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8470 1.2540 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6539 -1.6357 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1849 0.0492 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4272 2.7090 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2534 -2.1899 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2616 -2.5595 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5210 -1.6631 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9056 0.7803 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0228 2.3094 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9558 -0.0687 0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4992 0.5447 1.1945 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4544 1.0752 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5794 1.8277 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4859 2.2471 2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2932 2.0083 4.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1599 1.2322 4.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2659 0.7700 3.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9928 0.9850 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8687 1.4888 6.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9842 2.2488 6.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1669 2.5050 5.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9558 -0.0687 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5037 0.6332 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7211 2.0682 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3629 2.7687 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4266 0.1709 3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1662 0.3945 6.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7041 1.3013 7.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6748 2.6202 7.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(C1=C(Cl)C(=O)OC1)Br
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0572 0.0032 -0.0820 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0172 0.0032 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5239 -0.4515 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1716 0.2774 -2.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5326 -0.5859 -3.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1835 -0.3331 -4.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0508 -1.8251 -3.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6705 1.8140 0.2865 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3738 -0.6653 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2307 -2.0062 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5984 -2.5942 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0416 -0.0608 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5683 1.2493 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4047 3.2878 1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8991 3.6541 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3262 4.9340 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4419 5.8536 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9093 7.0985 2.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1116 -0.0608 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5867 2.9451 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3463 5.2095 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5780 6.1963 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3033 3.8920 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8616 7.3247 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)N(C(=O)C)O
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0068 -1.2574 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2774 -1.2541 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2503 -2.5757 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9505 1.2020 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6171 -2.6336 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6538 -2.6343 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9475 -3.3872 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9339 1.0218 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCNCCCC
+ OpenBabel08191913463D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9427 -0.0408 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4360 -0.0835 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4360 2.3975 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0340 2.3975 1.4354 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5240 3.6179 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0173 3.6606 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5240 2.4414 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6340 -0.0835 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3740 1.5794 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5940 3.6179 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1673 4.4761 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3740 4.5489 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1673 2.4715 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1673 1.5531 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4007 3.3297 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4007 1.5832 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4007 2.4113 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(C(=O)OCC)N=O
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9405 0.0031 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6028 -1.2762 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6172 -2.5590 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6172 -0.8555 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7940 -5.4734 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4836 -5.9389 -3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7481 -4.0957 -3.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5878 -5.7583 -4.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N
+ OpenBabel08191913463D
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+ -1.1408 -0.8047 -6.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0852 -1.8982 -6.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5023 1.2651 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1198 -0.4944 -3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9829 -1.1323 -5.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4522 -0.5914 -7.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9594 0.7134 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1c(Br)c(Br)c(c(c1Br)Br)Br
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0605 -0.0171 -0.0778 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0205 -0.0171 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7225 -1.2138 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7763 -2.9302 -0.0896 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1561 -2.8255 -0.0669 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7008 0.1387 -0.0633 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C
+ OpenBabel08191913463D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9188 -0.0328 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4288 -0.5501 1.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0412 -0.5501 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5479 -1.4340 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0579 -2.8062 0.4009 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0131 -3.9124 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5895 -5.0987 0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5075 -3.6374 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0356 -2.8031 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4050 -2.5596 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2506 -3.1517 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7236 -3.9954 1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3508 -4.2230 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5084 -4.5777 2.3902 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8366 -4.3577 2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4487 -3.5286 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6312 -2.9274 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2078 -2.0817 -0.5161 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8389 -3.3199 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.6256 -3.9337 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0271 -4.7537 3.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6457 -4.9594 3.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3979 -0.9267 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3979 0.4487 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6179 -1.4340 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1912 -1.0574 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0550 -2.9907 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3936 -2.3513 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8169 -1.9180 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9308 -4.8628 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -10.2947 -2.6864 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.6835 -3.7747 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.6240 -5.2280 4.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1982 -5.5950 4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5621 -2.5445 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9888 -1.9223 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5621 -2.2988 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C
+ OpenBabel08191913463D
+
+ 60 60 0 0 0 0 0 0 0 0999 V2000
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+ 27 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(c1ccccc1)(c1ccccc1)N(C)C)C
+ OpenBabel08191913463D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9172 0.0394 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4272 0.8707 1.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0428 0.8707 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5494 -0.5522 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7048 -0.7801 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9120 -2.1388 2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3126 -3.1563 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5494 1.7302 2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5118 3.1063 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5334 3.8199 3.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9135 3.3111 4.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9971 1.9481 4.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8574 1.1751 3.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5328 1.4155 -0.2053 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0428 0.5842 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0028 1.4155 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6181 -3.6509 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0570 -1.3431 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4702 3.5862 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1436 3.9322 5.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9980 0.1162 3.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3594 2.0205 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3594 1.8120 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6470 0.0007 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1628 -0.7144 -1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1520 -0.7268 1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2330 1.6602 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2773 2.7772 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2167 2.8279 -0.7582 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4710 3.9864 -0.5664 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9630 4.7746 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4292 4.1749 1.0635 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3554 6.0825 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2357 1.8470 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0533 6.8703 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1106 6.0701 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4667 6.2448 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)nccc2
+ OpenBabel08191913463D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ -3.3250 -0.6420 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0630 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8090 1.2310 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5450 1.7110 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 0.8200 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3170 -0.5810 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0150 -1.0810 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3600 -1.4750 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9140 0.3660 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8920 1.2760 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0935 -0.0032 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6318 1.9147 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3776 2.7678 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2037 -2.1334 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3949 -1.6905 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C
+ OpenBabel08191913463D
+
+ 45 47 0 0 1 0 0 0 0 0999 V2000
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+ 1.3248 6.1439 3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0328 6.5035 4.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1286 6.2188 2.6903 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.0614 4.3583 2.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2369 3.6814 4.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1025 4.6935 5.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0861 5.8311 5.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9984 6.5903 3.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7591 7.7827 3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7403 8.0179 4.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8143 7.1903 5.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4351 5.2677 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0332 3.6459 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6310 5.1591 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2339 3.2933 4.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3125 4.2170 6.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5229 8.5471 3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4398 8.8134 4.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5059 7.4120 6.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1376 5.4052 6.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5010 6.8011 5.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4929 4.3385 7.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1370 4.3517 6.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6517 3.6295 5.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O
+ OpenBabel08191913463D
+
+ 46 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0511 0.0003 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5444 1.4294 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0511 2.0516 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5444 1.2448 -2.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9756 1.2448 -2.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6558 1.7564 -3.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1758 1.7564 -3.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8560 2.2679 -4.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3760 2.2679 -4.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0562 2.7795 -5.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5762 2.7795 -5.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.7764 3.2911 -6.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.4566 3.8026 -7.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.8766 3.8026 -7.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5106 0.8424 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1208 2.1587 -4.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9110 1.8656 -3.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.9216 4.2050 -8.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.3281 3.8120 -5.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.6386 3.3536 -7.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.4779 1.2612 -7.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.4665 0.6534 -6.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1900 2.0864 -7.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.6235 3.3683 -5.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.6878 1.7784 -4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1c2cccc3c2c2c(c1=O)cccc2cc3
+ OpenBabel08191913463D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9924 0.0523 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2633 0.0523 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9186 -1.0832 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2417 -2.3921 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4325 -3.4796 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1185 -2.3607 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5199 0.0680 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2508 -1.2105 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1732 -2.4475 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4593 -4.4358 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6206 3.5271 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9871 3.4080 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2153 1.2317 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3208 -1.2126 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 17 25 1 0 0 0 0
+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(CC(=O)C)C
+ OpenBabel08191913463D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0356 0.0717 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2617 0.0717 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2367 1.1396 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1335 0.9532 4.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3378 -1.1378 3.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2902 -1.3193 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8772 -1.6312 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6587 -1.5153 4.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7984 -0.4090 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7984 1.1713 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1
+ OpenBabel08191913463D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0517 -0.4629 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7552 6.6589 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9123 8.9243 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0198 9.1041 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4361 8.0489 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8235 6.8227 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4018 -1.1170 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6201 1.2901 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4301 9.7914 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5622 10.0259 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2508 8.1799 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2108 5.9923 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=NCCc1ccccc1
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9693 -0.0119 0.0944 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2402 -0.0119 0.0944 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.2461 -1.2381 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5056 -1.5377 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3202 -3.1227 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6021 -4.1321 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9876 -1.5436 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1374 -2.0340 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8195 -0.5336 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5283 -1.1128 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3706 -3.3181 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2725 -5.1482 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6456 -4.6660 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ -5.9696 1.1130 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9569 -1.0931 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C
+ OpenBabel08191913463D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
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+ -1.4428 -1.3270 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4844 -4.5687 2.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.1869 -2.6395 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.6716 -4.0341 6.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -0.8042 5.6486 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCOc1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1CC1
+ OpenBabel08191913463D
+
+ 7 7 0 0 0 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4932 -0.9269 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2758 -0.7919 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(Cc1ccc(cc1)Cl)C
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=S)(OC)OC
+ OpenBabel08191913463D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+ -1.2437 -0.6217 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
+ OpenBabel08191913463D
+
+ 80 83 0 0 1 0 0 0 0 0999 V2000
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+ 30 80 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O
+ OpenBabel08191913463D
+
+ 30 30 0 0 1 0 0 0 0 0999 V2000
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+ -1.7584 2.7159 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C
+ OpenBabel08191913463D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+ 17 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9347 0.0548 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913463D
+
+ 43 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0151 -0.0081 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1cccc(c1O)C(C)(C)C)(C)C
+ OpenBabel08191913463D
+
+ 37 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+
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+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ 36 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2-c3c(Cc2c1)cc(cc3)N
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC
+ OpenBabel08191913463D
+
+ 70 73 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)N(c1ccc(cc1)c1ccccc1)O
+ OpenBabel08191913463D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cnc2c(c1)c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.0411 0.9817 -3.3947 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2156 1.7109 -3.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5824 3.1846 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9177 3.7636 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1242 4.6684 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2937 4.3247 -3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6119 3.3796 -4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6059 2.1265 -5.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ -1.4488 -1.1903 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2252 -2.1715 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9707 -2.5726 -3.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9527 -1.9600 -4.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0255 -2.6196 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7731 -2.2423 -5.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4607 -3.9722 -3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\C=C/C=O
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=Cc2c(C1=O)cccc2
+ OpenBabel08191913463D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2
+ OpenBabel08191913463D
+
+ 41 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C
+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+S=c1scc(s1)c1ccccc1
+ OpenBabel08191913463D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccccc1
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C
+ OpenBabel08191913463D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(O)c(c(c1)Cl)Cl
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C
+ OpenBabel08191913463D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSc1ccc(cc1C)OP(=S)(OC)OC
+ OpenBabel08191913463D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+ 2.6996 4.9645 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2469 5.3698 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3407 5.4093 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2646 5.1885 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6034 6.0567 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCOC(=O)c1ccccc1N
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0597 -0.0363 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3795 -0.4741 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1405 -0.4741 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6138 -1.7993 1.2128 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2708 -2.8163 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5401 -2.5406 -0.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7774 -4.2348 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8867 -5.2813 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3142 -6.5915 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6418 -6.8511 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5294 -5.8048 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1139 -4.4769 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9836 -3.4578 0.9857 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5247 0.3081 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1297 -0.0363 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9145 -0.8185 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4971 0.1495 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4971 -0.0992 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1284 -5.0852 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6239 -7.4013 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9676 -7.8567 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5518 -6.0086 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6723 -2.4969 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9529 -3.6475 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O
+ OpenBabel08191913463D
+
+ 77 81 0 0 0 0 0 0 0 0999 V2000
+ 1.0769 0.0626 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6700 2.9267 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0017 2.6031 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0075 3.5301 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7126 4.7996 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7533 5.7531 -0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3217 1.2988 0.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6699 0.9585 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6699 0.9585 0.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6699 0.9585 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0211 3.2605 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5411 6.6777 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0861 -0.0233 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 42 76 1 0 0 0 0
+ 43 77 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C[C@H]1CCC=CC1
+ OpenBabel08191913463D
+
+ 20 20 0 0 1 0 0 0 0 0999 V2000
+ -3.0168 -1.2051 -2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7459 -0.7212 -2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1971 0.3676 -1.2098 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6845 1.6977 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1863 2.8317 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2873 2.5060 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5072 1.3013 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6981 0.0891 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7672 -0.7863 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2660 -2.0044 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9955 -1.1400 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1271 0.3676 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3072 1.8407 -2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7545 1.7016 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1532 2.9924 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7722 3.7047 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 3.3145 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5510 1.1808 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7428 -0.1384 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1488 -0.7338 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCC2C(C1)c1ccccc1C=C2
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0435 -0.0853 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5368 0.5811 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3779 -2.0128 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5368 0.6802 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3199 -3.4508 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1123 -5.2970 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2292 -6.1848 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3819 -5.7308 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4335 -4.3570 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6028 -3.8198 -3.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6462 -2.5346 -3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6868 -1.0933 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1135 -0.0853 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5332 0.5811 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8935 1.5891 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6868 0.2848 -3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1135 -0.1843 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3996 -1.5847 -2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1979 -1.6114 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5332 0.6802 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8935 0.2110 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0717 -3.2590 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0152 -5.6740 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1993 -7.2380 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4616 -6.4247 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6910 -4.4852 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7709 -2.1655 -4.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9251 0.0653 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4184 -1.3537 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8220 -1.5729 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2694 -2.8954 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4786 -3.1447 -1.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8667 -4.3993 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9751 -5.5092 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7673 -5.2612 -0.7347 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3751 -4.0041 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9002 -3.7031 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2670 -2.4066 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6381 -2.0946 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1290 -6.3711 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4252 -6.8329 -1.4269 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6610 -7.0731 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0306 -8.2781 -2.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5384 -6.0521 -2.2834 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1912 -4.7200 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0024 -3.7958 -2.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5684 0.4423 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9951 0.0653 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4550 -0.7475 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5743 -4.4917 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7204 -2.5248 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3946 -2.5053 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7645 -1.0342 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3350 -6.9792 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3250 -6.9630 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0494 -5.9790 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4557 -6.2886 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)CN1C[C@@H](CC1=O)O
+ OpenBabel08191913463D
+
+ 21 21 0 0 1 0 0 0 0 0999 V2000
+ 0.9558 -0.0307 0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2208 -0.1348 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCCC(=O)O
+ OpenBabel08191913463D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+ 0.3094 1.3197 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2106 1.3197 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7172 0.5827 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2106 -0.8502 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7172 -1.5461 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7872 0.5827 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3606 1.0726 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5672 -1.3690 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1406 -0.8502 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCc1ccc(c(c1)OC)O
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ -2.9429 -1.5657 -5.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3490 1.7069 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc2c(c3c1cccc3)ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C=O)CC
+ OpenBabel08191913463D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=S)(SCSC(C)(C)C)OCC
+ OpenBabel08191913463D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
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+ 15 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1C)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO
+ OpenBabel08191913463D
+
+ 39 38 0 0 0 0 0 0 0 0999 V2000
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+ -3.2763 0.1275 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7830 -0.6451 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2763 -2.0767 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7496 -2.6923 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4066 -2.1486 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6759 -1.1110 1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9133 -2.8075 2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6954 -3.9181 2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3030 -0.6451 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7763 0.6923 -1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4333 1.6145 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7026 1.2429 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9399 3.0460 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7220 3.4438 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2763 0.0138 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7496 1.3512 -2.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6330 -0.3363 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6330 1.1353 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6330 -2.6206 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2063 -2.0767 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6548 -2.3978 3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0520 -4.3820 3.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9539 -4.3278 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6596 -1.1890 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6596 -1.1090 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6814 3.7410 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0787 4.4515 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9805 2.7489 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2063 0.0138 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6330 -0.5301 -3.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7496 1.3512 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccccc1O
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.6560 -1.3780 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4590 -0.7190 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7580 -1.3800 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9730 -0.6740 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9230 0.7240 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7050 1.3790 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6766 -2.3777 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7734 -2.4499 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9096 -1.1909 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8315 1.2892 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6848 2.4486 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5285 0.8844 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C=C/CSCC(C(=O)O)N
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ 5.5515 -1.0849 2.2816 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9481 0.4028 3.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4548 1.6355 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9481 1.6189 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2175 2.5672 0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2912 0.5438 0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9648 2.8437 3.0659 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2829 0.7059 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8781 0.4028 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3048 0.4145 4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5248 1.6355 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9578 0.5329 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3048 3.6709 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9448 2.8437 3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 43 47 0 0 1 0 0 0 0 0999 V2000
+ 0.9285 0.0663 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4218 -1.3488 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3088 -1.6089 1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1590 -6.2100 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4017 -2.5203 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0932 -1.3791 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0272 2.2844 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.2719 2.2493 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6482 -4.3382 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5628 -0.7702 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5367 -6.2669 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5505 -6.2603 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8504 -7.0266 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8464 -5.8574 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1301 -3.8022 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1630 -1.3992 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2285 1.1439 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5117 3.2220 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1286 0.1282 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3419 2.2505 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1251 4.3745 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6846 4.4067 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 24 42 1 0 0 0 0
+ 25 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1c2ccc3c(c2cc2c1cccc2)cccc3
+ OpenBabel08191913463D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0433 -0.0793 0.0428 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0033 -0.0793 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6690 -1.2248 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9487 -2.5058 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1130 -3.7187 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8460 -2.5143 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8788 -2.5160 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -3.3380 0.6710 -0.0210 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5500 0.7680 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9740 1.9120 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4720 1.9800 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0820 3.3162 -0.0474 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.3012 3.4315 -0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2884 4.4328 -0.0318 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.3230 0.8950 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7380 -0.2560 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6740 -0.3090 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3960 -1.7450 -0.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8440 -1.5960 0.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1160 0.9800 -0.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5544 2.8081 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1CC1COc1ccc(cc1)Cc1ccccc1
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8495 7.3758 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0595 5.6426 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCC=CC1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0283 0.0805 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2545 0.0805 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9645 0.7205 0.9979 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5897 0.5480 2.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7808 -0.0525 3.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0573 0.6841 2.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2056 1.3909 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1597 1.5430 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3298 1.4958 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7494 -0.1107 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5893 0.0348 4.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8924 -1.0795 2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8702 0.6301 3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1401 1.8896 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5744 1.2125 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8671 2.5711 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc(cc1C(C)(C)C)c1ccccc1
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9603 -0.0884 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1865 -0.0884 -0.0246 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9215 -0.9398 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0717 -0.4085 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9505 -1.3799 2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6068 -2.6213 2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4259 -3.0650 1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5747 -2.2045 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2237 -2.7048 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4292 -3.8412 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4132 -3.2042 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4778 -1.5692 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4773 -3.5090 3.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8169 -3.0183 4.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9254 -3.6703 5.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3899 -4.8475 4.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9635 -5.3085 3.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9769 -4.6543 2.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2770 0.6413 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9640 -1.0885 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1608 -4.0973 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9543 -4.6405 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4783 -4.1933 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9998 -3.4896 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2686 -2.4042 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5377 -3.5563 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9383 -4.0035 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3332 -0.7693 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0484 -1.2177 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4732 -1.9214 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2889 -2.2187 4.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4218 -3.1752 5.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0637 -5.4103 5.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4046 -6.1914 3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6077 -5.0715 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=N#Cc1cc(C)cc(c1)C#N=O
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9880 -0.0025 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2141 -0.0025 -0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4751 -0.0025 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9951 -0.0025 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6937 1.1882 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0174 1.1960 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7511 2.5272 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0837 -1.1540 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6972 -1.1992 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8957 -2.4390 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5693 -3.5049 -0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2243 -4.5415 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1592 2.1152 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4815 3.0795 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4816 3.0866 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8068 2.3526 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7861 0.1172 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1806 -2.1362 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 3 0 0 0 0
+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1
+ OpenBabel08191913463D
+
+ 34 37 0 0 1 0 0 0 0 0999 V2000
+ 1.0635 -0.0604 -0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5901 -1.0835 0.8152 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.8754 -0.7453 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2974 0.1819 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3269 0.9040 2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8649 0.2542 2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1804 -1.0647 2.2260 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.6171 -2.1216 2.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7488 0.7848 3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4925 1.9370 4.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3203 2.6776 4.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5590 2.2415 3.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5564 3.0970 2.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8452 4.2694 3.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8844 5.1345 2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1576 6.2480 3.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4329 6.5649 4.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4086 5.7833 5.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0561 4.6259 4.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0256 3.8293 4.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0635 -0.0604 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8477 -2.0546 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5750 -1.2486 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3416 0.4015 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2414 -1.1912 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8419 -3.0447 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6638 0.2663 4.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1879 2.2883 5.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1073 2.8605 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4567 4.9158 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9494 6.8964 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6883 7.4447 5.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8716 6.0450 6.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6272 4.1018 5.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1c2ccccc2c(c2c1cccc2)Cl
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0718 -0.0015 0.0696 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8518 -0.0015 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3585 0.6036 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8485 -0.2053 2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0209 -1.6134 2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4467 -2.4062 3.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7554 -1.8177 4.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6365 -0.4897 4.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1705 0.3775 3.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9915 1.7569 3.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5046 2.5820 2.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1967 1.9938 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7054 2.8745 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5313 4.2081 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8175 4.7695 2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2874 3.9809 3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3677 2.4596 5.4154 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2085 -1.0064 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2085 0.5775 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8074 -2.0698 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5479 -3.4620 3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0836 -2.4357 5.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8927 -0.0648 5.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4703 2.4684 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1753 4.8325 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6661 5.8156 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4993 4.4234 3.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(=O)N)CCC[C@H](C(=O)O)N
+ OpenBabel08191913463D
+
+ 26 25 0 0 1 0 0 0 0 0999 V2000
+ 7.0467 1.4660 4.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6380 1.8897 3.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9810 3.2010 3.0678 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8261 4.0506 3.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1332 5.2243 3.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3161 3.5426 5.2087 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4910 3.7090 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9977 2.8170 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4910 1.3996 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9710 1.3996 0.8686 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.4643 1.3748 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7652 0.3960 -0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7726 2.4454 -1.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4810 2.6117 1.5406 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0697 2.6006 5.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9026 4.1321 5.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4210 3.7090 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8477 4.7068 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6410 3.1868 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0677 2.8170 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8477 0.7717 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8477 1.0299 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6143 0.5349 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4396 2.4291 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8210 2.6284 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8210 3.4361 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 13 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CN(c1cccc(c1)Cl)O
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9492 -0.0742 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2201 -0.0742 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9551 1.0856 0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4251 1.0856 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1137 0.6616 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5038 0.6688 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2098 1.0831 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5041 1.4733 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1180 1.5122 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3957 1.9726 3.0802 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2701 2.1665 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7551 -0.9183 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5721 0.3267 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0298 0.3563 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2796 1.1000 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5942 1.8603 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9199 2.8589 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 8 10 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2
+ OpenBabel08191913463D
+
+ 76 78 0 0 0 0 0 0 0 0999 V2000
+ 0.9338 -0.0220 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4271 -0.7352 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9005 -2.0740 -1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3205 -2.0740 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8271 -1.3542 -2.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3538 -0.0154 -2.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C
+ OpenBabel08191913463D
+
+ 50 49 0 0 0 0 0 0 0 0999 V2000
+ 1.0220 -0.0596 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CC(c1ccc(cc1)O)O)N=O
+ OpenBabel08191913463D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C
+ OpenBabel08191913463D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C
+ OpenBabel08191913463D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
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+ -0.1627 -4.2183 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2664 -5.5976 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2701 -6.5609 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4320 -3.4495 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3474 -5.8798 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5868 -7.5550 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4273 1.0193 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4273 0.5663 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4273 -0.6687 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0839 0.0540 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6566 4.4167 -4.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7486 3.4256 -4.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9471 5.5229 -5.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3343 5.7518 -5.7441 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9955 6.4227 -5.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0068 1.6784 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5109 2.4653 -4.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8203 3.3528 -3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6835 3.7608 -4.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0625 5.0828 -5.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5686 6.5796 -6.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2818 7.2781 -6.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8341 2.4847 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9152 4.8589 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1014 7.1383 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1772 7.2976 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5579 6.2223 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9485 5.0004 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9252 8.5628 0.2847 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4806 9.6941 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1178 8.6968 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8327 5.7481 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6387 8.0164 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3416 6.3340 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3097 4.1553 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2573 9.9617 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2571 10.5299 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6039 9.4142 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8471 7.9705 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8469 8.5386 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5273 9.6789 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C
+ OpenBabel08191913463D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0597 0.0745 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5531 1.4586 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1776 2.1072 -0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4228 3.3200 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5363 5.8124 2.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9390 4.7713 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4455 3.6070 2.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9601 5.0495 4.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6472 3.3200 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5853 5.8087 4.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8752 5.3815 3.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC
+ OpenBabel08191913463D
+
+ 60 60 0 0 0 0 0 0 0 0999 V2000
+ 0.9307 0.0710 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4240 -1.3621 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0413 -2.6179 2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4865 -2.4832 1.9426 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9765 -1.7879 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9611 -1.3414 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8814 -1.0747 -3.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3603 -2.7495 -3.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1125 -2.8521 -4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9036 -0.7436 -4.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1559 0.9491 -4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0576 1.4993 -3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8701 -2.0219 -3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9741 -2.7941 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4936 -3.3154 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7459 -1.6227 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0759 -4.3625 -3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1004 -4.9233 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5809 -4.4020 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7965 -0.6097 -5.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1c2CCCCc2nc2c1cccc2
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9612 0.0304 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2262 -0.7954 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8633 -0.2479 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1425 1.1884 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1400 1.8102 -1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3611 0.8881 -2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9464 -0.3819 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7044 -0.9702 -2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4062 -2.2963 -2.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2441 -2.8631 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5728 -2.0582 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7318 -2.6333 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0248 -3.8883 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1380 -4.1914 -2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4512 0.6035 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2266 1.7398 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5481 1.2255 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6892 1.9258 -2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4416 2.7728 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7174 0.6442 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1443 1.3806 -2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7389 -1.0973 -2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7533 -0.1445 -3.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3751 -2.0484 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9040 -4.3075 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5775 -5.6701 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4527 -4.8268 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[n+]1cccc(c1)C(=O)O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ -2.4270 0.0060 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9520 -0.0090 -0.0570 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.2570 -1.1990 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1110 -1.1820 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8590 0.0140 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0960 1.1900 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2720 1.1810 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8187 2.5268 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0869 2.5655 0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0769 3.7325 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8926 -0.5342 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6734 -0.4543 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7765 1.0173 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7798 -2.1272 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6354 -2.1147 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9186 0.0233 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8092 2.1025 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5523 4.6120 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1c1ccccc1
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9968 0.0482 -0.0875 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3668 0.0482 -0.0875 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9798 -0.9931 0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1018 1.2966 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1806 1.3062 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9642 2.4822 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5617 3.6185 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4499 3.5550 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7064 2.4026 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4195 2.3936 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3921 3.2549 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6200 3.3666 1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8071 2.5056 2.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2178 1.6359 2.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3016 1.5602 2.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 0.4977 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9515 2.4484 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0778 4.5394 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1547 4.4151 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3662 3.7875 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2796 4.2070 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7121 2.4895 3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1753 1.0051 3.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0574 0.8231 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 24 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C
+ OpenBabel08191913463D
+
+ 53 56 0 0 1 0 0 0 0 0999 V2000
+ -2.6853 1.0597 -2.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3814 0.5234 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8747 -0.0827 0.0238 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.3814 0.7388 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8747 2.1664 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3814 2.7726 -0.2249 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.2595 4.2935 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.1865 4.8102 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6487 4.9187 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0936 4.5445 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2203 3.0220 -1.9005 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.8249 2.3913 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.9359 0.8734 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2855 0.5190 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7953 1.1353 -2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2954 0.4659 -3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.8272 -1.6781 -4.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8657 -1.8233 -2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6701 2.6569 -2.2298 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.5047 -1.5681 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9347 1.4998 -3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4514 0.7388 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0247 0.3121 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2314 2.7448 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8047 2.1664 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7785 2.3778 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1962 4.5475 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9148 4.3721 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1009 5.8747 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5607 5.9832 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9982 4.5525 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7428 4.9090 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3670 4.9828 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5730 2.6543 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4787 2.7483 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7549 0.4348 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2122 0.5065 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9290 0.8987 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2997 -0.5406 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6434 1.0083 -4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4302 -1.5327 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9886 -2.8726 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0843 3.0516 -3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9838 4.3710 -3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3129 3.0058 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1199 -2.3108 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1199 -0.8916 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1906 -2.0426 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9283 -0.0670 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4550 0.0916 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 -1.0559 2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9617 -1.0559 2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 -1.0559 2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 -1.0559 2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 -1.0559 2.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9283 -0.0670 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8117 1.0188 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6150 0.0916 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9411 -0.0754 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2020 -0.0754 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7220 -0.0754 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4018 -1.2145 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7193 -1.2305 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4376 -0.1225 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8413 1.0526 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4336 1.1170 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8109 2.3321 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4792 3.4379 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8285 3.3994 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5439 2.2503 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8674 -2.1397 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2250 -2.1718 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5061 -0.1787 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9769 4.3799 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3182 4.2074 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5565 2.3002 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 10 16 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9560 0.0621 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2269 0.0621 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 -0.8322 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1370 -0.3080 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0165 -1.2862 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6736 -2.5317 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4928 -2.9688 1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6409 -2.0998 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5162 -3.4014 3.2263 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.9869 0.9564 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3067 1.7567 -1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0667 2.6510 -2.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8043 4.0039 -2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5093 4.6186 -3.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5756 4.1061 -4.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8189 2.7807 -4.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0868 2.0791 -3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4536 4.9169 -5.3749 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 5.2042 6.1031 -5.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3417 0.7415 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0299 -0.9968 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2283 -4.0024 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6900 -2.4478 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0569 0.9564 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2367 1.7567 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1298 4.5360 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1539 5.5646 -4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5906 2.2826 -4.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3410 1.0627 -3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 20 22 1 0 0 0 0
+M CHG 4 9 1 11 -1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C(=O)C(Cl)(Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9845 0.0733 -0.0663 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7645 0.0733 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2712 -0.2197 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0019 0.6284 -2.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9040 -1.5269 -2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5073 -2.8927 -1.1831 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1340 -1.6415 -2.3016 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6407 -1.5774 -3.7718 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3579 1.6675 0.4580 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1212 -0.6788 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(=O)N)CCC(=O)O
+ OpenBabel08191913463D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9408 0.0376 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1669 0.0376 -0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8769 0.9940 -0.8444 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1419 1.9839 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7774 2.8398 -2.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3469 0.9940 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8536 1.2170 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3469 0.1026 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1728 -0.6486 2.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9508 -0.0992 1.6353 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1619 1.2970 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1619 2.6709 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7036 0.0524 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7036 1.7784 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9236 1.2170 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4969 2.1585 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6175 -0.8323 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 11 1 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(cc1)OC
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0417 -0.0123 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5683 -0.6919 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0750 0.0137 -2.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7275 -0.6668 -3.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2434 0.1739 -4.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8649 1.4229 -4.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1645 2.0175 -3.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7387 1.2914 -2.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1689 2.1113 -5.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7430 3.4543 -6.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0417 -0.0123 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9250 -1.7006 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5017 -0.6919 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8320 -1.7315 -3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9924 -0.2303 -5.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9447 3.0633 -3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1305 1.7597 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6758 3.5011 -6.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1720 4.0682 -5.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0601 3.8055 -7.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9414 0.0226 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2314 -0.4017 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6481 -1.5628 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0546 -1.9915 -2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0028 -1.2477 -3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4275 -0.0175 -2.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7821 0.3627 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4152 0.7080 -3.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0143 0.2971 -4.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5897 -0.8838 -5.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6183 -1.6300 -4.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2112 -1.2561 -6.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8438 -2.4362 -6.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2868 -2.6783 -8.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9849 -1.6874 -8.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3600 -0.5298 -8.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2072 -0.4253 -6.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8644 0.5651 -6.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1645 1.0488 -4.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5582 2.2431 -4.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7287 2.8522 -4.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5466 2.2294 -5.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1378 1.0760 -6.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9414 0.0226 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4551 -2.1308 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3897 -2.8888 -3.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0868 1.2473 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7224 1.6181 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3288 -2.5364 -5.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2213 -3.1502 -6.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0940 -3.6197 -8.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2346 -1.8204 -9.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7690 0.2881 -8.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9530 2.6841 -3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0049 3.8014 -4.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5064 2.6464 -5.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7999 0.5757 -6.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc(cc1)C(=O)/C=C/c1ccccc1
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3550 -0.0270 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0100 1.1940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4010 1.2020 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0870 -0.0090 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3840 -1.1890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0050 -1.1880 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6062 -0.0256 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2534 1.0681 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3513 -1.3501 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4038 -3.8453 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0318 -4.8648 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6007 -6.1205 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6505 -6.2899 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0091 -5.2227 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4087 -3.9975 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4580 2.1106 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9372 2.1278 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4636 -2.1109 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5892 -2.5091 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3740 -4.7163 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1489 -6.9935 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1914 -7.2128 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7681 -5.3433 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7540 -3.1585 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Sc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 2.1970 -0.0000 -0.0490 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4200 0.0170 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2650 -1.2170 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6520 -1.1880 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3900 -0.0150 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6770 1.1660 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3010 1.2370 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8483 -0.0285 -0.2919 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.4467 -1.0960 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5387 1.1516 -0.3789 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6643 1.2772 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2640 -2.1429 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1784 -2.1195 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2259 2.0844 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2011 2.1778 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2180 -1.1910 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6060 1.1960 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.1758 -1.2670 0.6672 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1N)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0681 0.0141 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0461 3.0612 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0473 2.7283 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4925 5.1209 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O
+ OpenBabel08191913463D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
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+ -0.6070 1.4331 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.4044 4.2012 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9983 1.9720 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1171 0.4991 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0189 3.2675 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5670 6.2399 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC(=C)C(=O)O
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0580 0.0814 -0.0038 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0180 0.0814 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6982 -1.0908 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7780 1.3911 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1426 2.4861 -0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7682 -1.0908 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1
+ OpenBabel08191913463D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
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+ -0.3068 -7.7303 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8584 -5.1491 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7223 -6.8944 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1988 -8.3768 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(N)c(cc1N=Nc1cccnc1)C
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.1278 0.3201 -3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4908 -5.4915 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5219 -4.6772 3.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOP(=O)(Oc1ccccc1)OCCCC
+ OpenBabel08191913463D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0970 0.0182 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4035 -0.3661 -4.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7124 -1.1617 -5.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3557 -2.4248 -5.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9332 -3.0719 -4.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0801 -3.3208 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCC(C)C
+ OpenBabel08191913463D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+ 4.0552 -1.3536 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6285 -0.3453 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6285 -4.0737 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0552 -3.5417 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6285 -4.0180 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 17 1 0 0 0 0
+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)N=Nc1ccccc1
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3070 0.0006 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9420 1.1014 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2900 1.1019 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0073 2.3071 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3903 2.3065 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0830 1.0978 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3846 -0.1124 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0066 -0.1040 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4787 3.2374 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9269 3.2321 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1530 1.0962 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9168 -1.0405 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4747 -1.0322 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
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+ 0.3502 0.6888 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1698 0.6888 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7732 -1.0177 -1.1121 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1698 -1.8632 -2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4381 -3.1950 -2.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1104 -3.9064 -3.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5073 -3.2913 -4.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1483 -4.0233 -6.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3394 -5.4026 -6.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0112 -6.0703 -7.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5147 -5.3878 -8.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7175 -4.0424 -8.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4036 -3.3399 -7.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6631 -1.8931 -7.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1117 -1.2803 -8.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3464 -1.1890 -5.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2394 -1.8957 -4.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5767 -1.1630 -3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3233 0.2188 -3.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6237 0.1499 -5.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0602 0.0683 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5265 1.1886 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5265 1.1977 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9085 -3.7078 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3357 -4.9509 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7482 -5.9508 -5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1672 -7.1267 -7.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7649 -5.9116 -9.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1206 -3.5149 -9.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6175 0.7833 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5002 1.9035 -4.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1093 0.6576 -6.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc(N)c2c(n1)nc[nH]2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9432 -0.0134 0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2082 -0.3974 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5897 -1.5208 -1.8664 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1423 -1.9225 -2.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2632 -3.1147 -3.7195 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2650 -1.2002 -3.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6508 -0.0637 -2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9034 0.3328 -1.5036 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8487 0.4608 -3.2705 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1199 -0.3081 -4.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1790 -1.3384 -4.3736 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4332 0.2531 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9632 -0.0134 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2793 -3.4121 -4.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0870 -3.6445 -3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9439 -0.1718 -4.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1697 -2.0730 -5.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2180 -1.1910 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5910 -1.2060 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3470 -0.0150 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6060 1.1960 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2330 1.2040 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4837 2.4868 -0.0863 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.1432 3.5403 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8523 2.5053 -0.1472 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1003 -2.1467 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4141 -0.0236 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1317 2.1279 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9652 0.0700 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2552 -0.9215 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2648 -0.9215 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9442 -1.1046 1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3233 -1.3769 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0103 -1.1352 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2809 -0.8943 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9162 -0.7459 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4803 -1.1256 0.7101 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1071 -0.8889 -0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5771 -0.8794 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2541 -1.5288 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6307 -1.2088 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3206 -0.6549 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5941 -0.0901 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2307 -0.2483 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3049 0.7244 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.5656 0.8765 1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5602 1.3154 2.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.7406 -0.6464 -0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9652 0.0700 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4693 -1.0456 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8459 -1.8086 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7800 -0.8203 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3733 -0.4864 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7792 -2.2105 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1487 -1.4311 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6908 0.1406 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0278 1.8513 3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2360 -0.2193 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+ 20 30 1 0 0 0 0
+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C/c1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9436 -0.0713 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2336 -1.1928 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8691 -2.1966 0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2864 -1.1928 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9666 -0.1184 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4866 -0.1184 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1660 0.3099 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5451 0.5423 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2322 0.0759 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5027 -0.3958 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1380 -0.5289 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3922 -1.1313 2.2591 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.9881 -1.5123 3.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0313 -1.2670 2.1785 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9436 -0.0713 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8214 -2.0379 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4316 0.7267 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6911 0.4520 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0677 1.1374 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3021 0.0677 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0019 -0.6652 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 14 1 0 0 0 0
+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c2c1cccc2)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ -1.9060 -2.0660 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4060 -0.7660 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3030 0.2890 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8870 1.6190 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5640 1.9210 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4080 0.8910 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0060 -0.4860 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0550 -1.4670 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3880 -1.0820 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7470 0.2650 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7780 1.2250 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0380 3.6527 0.0236 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7871 3.9196 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8140 3.9426 -1.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4148 4.6668 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2647 -2.8590 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9135 -2.2250 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3514 0.0755 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6131 2.4047 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8054 -2.5072 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1524 -1.8306 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7795 0.5448 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0642 2.2560 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1242 5.6236 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 23 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C
+ OpenBabel08191913463D
+
+ 57 60 0 0 0 0 0 0 0 0999 V2000
+ 1.0227 -0.0325 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5160 1.0405 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9894 0.7731 -2.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3854 0.7212 -2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2113 0.9142 -1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8588 0.4539 -3.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2549 0.4020 -3.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8839 1.7403 -3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1850 2.8649 -3.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0422 0.0319 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5355 0.4025 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0089 1.6956 1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5091 2.3650 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0518 2.3121 -2.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5342 3.0007 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9269 3.6015 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4292 4.7531 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2964 5.5042 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0583 4.9113 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9422 1.6956 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6855 0.7455 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6856 -0.9424 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5345 0.4025 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9726 1.7080 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0915 2.9106 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4055 5.1840 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3752 6.5689 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1922 5.5105 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7922 0.4545 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7922 -0.4191 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C
+ OpenBabel08191913463D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9616 -0.0813 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4549 -0.6936 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9615 -2.1218 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4549 -2.9377 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9651 -2.9377 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4218 -1.6504 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4665 -0.5369 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6463 0.3840 0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7210 -0.4854 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9809 -1.4239 -2.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9104 -1.4605 -1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7687 -1.4009 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2420 -0.0667 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4162 0.8961 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7365 0.2102 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6049 -0.6556 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6151 -0.6936 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8115 -3.9431 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8115 -2.5067 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4225 1.4177 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1121 -2.1967 -3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2080 -2.2645 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9635 -0.3215 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0056 -1.1416 -4.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1793 -0.1475 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1793 -0.2908 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9028 1.2636 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C(/C=O)\Cl
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0774 0.0029 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5707 1.4305 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2114 1.9630 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7181 3.3906 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4487 3.8881 -1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6414 0.9881 -2.2145 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7207 -0.4231 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7207 -0.5761 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1474 0.0029 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8292 2.0165 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4596 3.9766 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9346 -0.0728 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2246 0.9582 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2954 0.9582 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8021 -0.3189 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2955 -1.5205 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1213 -2.3304 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9462 1.4397 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0552 0.8831 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2053 -0.4688 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2165 -1.3140 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3808 -3.0245 -1.7743 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9346 -0.0728 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6521 1.0115 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6521 1.8040 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8721 -0.3189 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4454 -0.3722 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4898 -2.5520 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1042 0.9660 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8409 2.4977 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCC(=O)CC(=O)C
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9609 0.0313 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2509 1.1477 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8864 2.1470 0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2691 1.1477 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7758 1.0175 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2691 -0.2836 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0950 -1.1606 -2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2253 -0.5358 -1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8544 0.5400 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7616 1.2923 -2.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3985 0.7162 -4.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9609 0.0313 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6258 0.3236 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6258 2.0636 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8458 1.0175 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4191 1.8417 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6681 -0.5109 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3916 -1.4954 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5722 -0.1895 -4.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6461 0.9476 -4.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(C1=C(Cl)C(=O)OC1)Cl
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0850 -0.0375 0.0370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8650 -0.0375 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3716 -1.2299 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6880 -1.2571 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0304 0.0037 3.2579 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7491 -2.6333 2.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9283 -3.0761 3.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5398 -3.4530 1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4188 -2.6620 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4583 -0.1456 -1.6377 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2216 0.8668 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2232 -2.8316 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5218 -2.9096 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C(=C)C)OCCCCOC(=O)C(=C)C
+ OpenBabel08191913463D
+
+ 34 33 0 0 0 0 0 0 0 0999 V2000
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+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC
+ OpenBabel08191913463D
+
+ 62 64 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 15 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCNCCN
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1
+ OpenBabel08191913463D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ -3.7348 3.5754 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0931 3.6784 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0974 6.0871 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7253 5.9194 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3726 5.5167 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7840 4.5348 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7431 2.0820 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4785 0.0763 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)[nH]nn2
+ OpenBabel08191913463D
+
+ 14 15 0 0 0 0 0 0 0 0999 V2000
+ 2.2020 -0.6630 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1660 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1940 0.6730 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1440 -0.7120 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0510 -1.4300 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4450 -1.1010 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2520 -0.0060 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5090 1.0780 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1516 -1.1558 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0878 1.2813 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9730 2.4978 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0760 -2.4997 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7684 -2.0684 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)/C=C\c1ccc2c(c1)OCO2
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0336 0.0920 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5270 -0.8105 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2037 -1.8127 -0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C
+ OpenBabel08191913463D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)c1cc3ccccc3cc1cc2
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)C(=O)/C=C/c1ccccc1
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4
+ OpenBabel08191913463D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
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+ 16 17 1 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O
+ OpenBabel08191913463D
+
+ 50 53 0 0 1 0 0 0 0 0999 V2000
+ 1.0529 -0.0781 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5795 0.4377 -1.2688 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9226 1.7574 -1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6532 2.4768 -0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4159 2.3095 -2.9878 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.9457 1.7607 -3.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1741 0.4012 -3.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4070 -0.1767 -3.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6474 -1.6054 -3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7266 -2.3228 -2.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9579 -2.2015 -3.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1954 -3.5564 -3.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4378 -4.1067 -3.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4340 -3.3227 -4.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2113 -1.9789 -4.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9779 -1.4090 -3.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7358 0.0236 -4.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6550 0.7402 -4.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1833 1.9697 -4.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9395 2.5365 -3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7574 4.0041 -4.1588 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.2749 4.3677 -4.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4362 4.2646 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8541 3.7322 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3367 4.3078 -5.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2048 2.7775 -4.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3957 -0.1976 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4258 -4.1676 -2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6216 -5.1432 -3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3853 -3.7560 -4.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2354 4.5684 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1572 5.4296 -4.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1899 3.9229 -5.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2405 4.0741 -3.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4598 5.3331 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8306 2.6637 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4272 4.0351 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3029 4.1229 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3123 4.4190 -5.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0944 2.3773 -4.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1314 -1.5925 -5.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 29 49 1 0 0 0 0
+ 30 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9494 -0.0413 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2692 -0.2752 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2508 -0.2752 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9523 0.7055 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0086 1.9142 0.4755 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3544 0.7769 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1232 2.0190 0.4385 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0469 -0.2213 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3445 -1.1728 -1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9582 -1.2641 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0827 -2.5251 -2.5062 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2190 -2.4140 -2.6457 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7448 -0.1091 -1.1779 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4144 0.1426 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0194 -0.0413 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCc1ccccc1
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0714 -0.0623 -0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5981 0.9806 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1047 0.7605 2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6247 0.7605 2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3042 -0.4461 2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3703 0.7916 2.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6409 1.9475 2.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2761 1.9173 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0714 -0.0623 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9547 1.9213 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4719 0.9806 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7481 1.5464 2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7481 -0.1802 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8293 -1.3774 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2058 -1.2269 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4403 0.7998 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1400 2.8892 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7333 2.8341 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC=O
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0679 -0.0726 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5613 0.7916 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0679 2.2137 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2421 3.1723 0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7113 0.3201 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7113 -1.0737 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1379 -0.0726 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5087 0.7916 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9179 0.3989 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1199 2.4077 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 17 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3
+ OpenBabel08191913463D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
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+ -0.5027 0.4758 -2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9430 4.6658 -9.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4606 -1.2647 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC[N+](C)(C)C
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0760 0.0535 0.0368 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8560 0.0535 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3627 1.4219 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8727 1.7272 1.8143 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.3627 0.7090 2.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4027 1.7272 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 4 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccccc1NC
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0401 0.0626 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2503 5.2030 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8474 3.9874 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8094 2.8789 -1.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1954 3.0737 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6257 7.1294 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2784 5.3535 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5151 1.9746 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4133 2.3882 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8633 2.8982 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3186 4.0766 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F
+ OpenBabel08191913463D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(COC(=O)C(=C)C)O
+ OpenBabel08191913463D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+ -1.2254 -1.0243 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc2c(n1)n1cccc(c1n2)C
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(C=O)c(cc1OC)OC
+ OpenBabel08191913463D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nsc2c1cccc2OCC1CO1
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 4.0870 -0.0010 0.0290 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3680 -0.1920 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6300 0.9730 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2430 0.8740 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4670 2.0900 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8880 2.0700 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6170 1.0090 -0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1460 -0.4760 0.0140 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5870 -0.6300 1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5590 -1.4330 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3910 -0.3650 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3840 -1.5090 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7700 -1.4430 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7703 -2.9503 -0.0615 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4877 -3.7987 1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4151 -3.7500 -1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4766 -2.5208 -0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1125 1.9263 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0063 2.9514 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9636 1.8867 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3194 3.0118 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4458 1.0868 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0940 -2.4648 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7134 -1.9878 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0404 -3.3702 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 13 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 14 17 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 17 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4
+ OpenBabel08191913463D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0728 0.0650 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5995 -1.2573 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1061 -1.7714 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2221 -2.1423 2.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7288 -2.6564 3.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2480 -3.8433 4.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1062 -2.1588 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6328 -3.4812 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8007 -4.3504 5.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3350 -5.5508 6.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2168 -6.2740 6.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0684 -7.6361 7.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9528 -8.3188 7.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9838 -7.6447 8.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1388 -6.2807 8.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2582 -5.5930 7.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3857 -4.2057 7.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8411 -3.6675 6.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3204 -2.4870 5.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7580 -1.9808 4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2133 -5.5815 9.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1294 -6.3010 9.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2039 -5.6019 10.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9000 -8.3642 9.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0728 0.0650 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4705 -1.2573 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1581 -1.8416 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8299 -2.0722 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7495 -1.7969 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9662 -3.8194 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6577 -5.9022 5.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2733 -8.1604 6.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8383 -9.3726 8.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8786 -3.5831 8.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1228 -1.9663 6.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1219 -1.0627 4.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3311 -4.5275 8.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0116 -7.3551 10.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3217 -4.5478 10.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6984 -7.8448 9.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cscc1
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 2.6250 -0.3210 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1470 -0.0700 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1890 -1.0500 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3980 -0.3740 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7850 1.2180 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5570 1.2210 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0647 0.1202 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0575 0.1129 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8077 -1.3753 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3985 -2.0993 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3916 2.0994 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1344 2.1219 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C#N)C
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9756 -0.0293 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4856 1.3198 0.4096 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3596 2.0402 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0845 2.6580 -1.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8407 1.9487 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6189 -0.3204 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6189 -0.7203 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0456 -0.0293 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4780 1.3458 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9047 2.0367 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3979 2.9212 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
+ OpenBabel08191913463D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9298 0.0513 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4231 1.4693 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9297 2.3579 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4231 1.8286 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0969 1.8286 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6036 3.2466 -1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1136 4.1060 -3.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0689 4.7988 -3.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6452 5.5418 -4.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5141 4.6322 -3.7450 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0671 4.7017 -2.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3791 4.2508 -2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8140 4.0466 -0.9772 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1690 4.0327 -3.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3529 3.6154 -3.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7163 4.2573 -4.5344 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3300 4.4136 -4.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8705 4.3466 -5.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5731 -0.3213 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5731 -0.5742 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9998 0.0513 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6469 1.4693 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7798 1.8419 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5731 3.3561 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9997 2.3579 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7797 2.4541 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7797 0.8304 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4536 1.4559 -3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4536 1.2030 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6736 3.2466 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2469 3.6192 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1108 4.2215 -3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4889 5.0939 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3814 4.3080 -5.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 34 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC
+ OpenBabel08191913463D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0623 -0.0682 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5890 -0.7778 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9320 -0.3382 -2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6627 0.6904 -2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4253 -1.0977 -3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2781 -1.2132 -4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8178 -1.7146 -5.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4451 -1.8968 -7.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5075 -2.3331 -8.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6898 -2.4287 -7.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5169 -2.1408 -6.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3497 -2.1562 -4.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9044 -1.5282 -3.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8082 -1.3244 -2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0807 -1.7646 -2.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5433 -2.5144 -3.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6722 -2.7832 -4.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0993 -3.6399 -6.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3845 -4.1481 -5.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2630 -3.8086 -4.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8579 -3.0012 -3.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7672 -2.6529 -2.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0986 -3.1459 -2.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7056 -0.5417 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7056 0.9400 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1323 -0.0682 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3013 -0.9163 -4.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4274 -1.6340 -8.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7910 -3.2964 -8.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4750 -0.8094 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7531 -1.5429 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4321 -3.9040 -6.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7073 -4.8071 -6.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2645 -4.1851 -4.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5827 -2.8117 -3.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0833 -4.2156 -2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6329 -2.7817 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC1=CC(=O)C(=CC1=O)NC(=O)C
+ OpenBabel08191913463D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0148 0.0169 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5082 0.6008 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9815 -0.1854 -2.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3776 -0.3377 -2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2139 -0.5991 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6757 -0.7768 -1.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3411 -1.0314 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2832 -0.6517 -3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4469 -0.3903 -4.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9851 -0.2126 -3.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3197 0.0420 -4.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7285 -0.8085 -3.2297 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2862 -0.6774 -4.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5357 -0.8130 -4.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3684 -0.3798 -5.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6582 -0.9864 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6582 0.6093 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0848 0.0169 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5618 0.6008 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8648 1.6041 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8011 -0.6863 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8597 -0.3031 -4.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3443 -1.0082 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6438 -1.1615 -5.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8687 0.5519 -5.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9466 -0.3201 -6.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(C(Br)(Br)Br)Br
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0374 0.0709 0.0597 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9974 0.0709 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5041 0.6096 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8508 -0.5261 2.8454 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4641 0.6096 1.3877 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8508 2.4399 1.6424 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6508 -1.7593 -0.1950 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3541 0.6909 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)Nc1ccccc1
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9436 0.0318 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4536 -0.9364 0.9155 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3915 -0.4834 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8152 -1.3205 2.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7467 0.9378 2.1522 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2567 1.9060 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4088 3.0734 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6810 3.9161 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6593 3.5279 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0472 2.3329 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3644 1.5140 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5869 1.0093 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5869 -0.2409 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0136 0.0318 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7000 -1.9225 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3331 1.2521 2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6914 3.3159 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9211 4.9390 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0971 4.1169 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1136 2.0310 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7754 0.5517 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 13 1 0 0 0 0
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+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)c(c(c1N)C)N
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9082 0.0346 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4015 0.3330 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0057 -0.6869 2.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3950 -0.4310 3.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8431 -1.5798 4.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4034 0.8000 3.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0088 1.8689 3.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3995 1.6375 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8206 2.7499 0.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0219 3.2804 3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8378 1.0336 5.3263 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5515 0.7841 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5515 -0.9249 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9782 0.0346 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0067 -1.6956 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6827 -2.0700 3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0403 -2.2782 4.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1219 -1.1998 5.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8147 3.7047 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1187 2.5670 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0173 3.5366 4.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6282 3.3317 4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3143 3.9667 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1303 0.2487 5.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8466 1.9805 5.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNc1nc(NC(C)C)nc(n1)O
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0268 0.0702 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5201 0.6306 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0101 -0.2030 -2.4921 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0549 -0.8751 -3.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4646 -2.7960 -4.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1421 -4.1736 -5.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0443 -4.8409 -4.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6173 -6.0910 -3.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9845 -5.2259 -5.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5358 -2.2109 -5.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8658 -0.9151 -4.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0575 -0.2285 -3.9038 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0176 -0.2940 -5.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6701 -0.9312 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6701 0.6770 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0968 0.0702 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5499 0.6306 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8768 1.6319 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0129 -0.3152 -2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7415 -4.6665 -5.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5467 -4.1755 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1149 -6.7564 -4.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4809 -6.5767 -3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0445 -5.8200 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2851 -4.3458 -6.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8481 -5.7116 -5.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4821 -5.8912 -6.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2506 0.6442 -5.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 14 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](CCl)O
+ OpenBabel08191913463D
+
+ 12 11 0 0 1 0 0 0 0 0999 V2000
+ 0.9856 1.6897 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4789 1.3409 -0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9856 -0.0373 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5022 0.8387 0.4094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9411 1.3409 -0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3122 1.2456 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9750 1.3202 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9762 2.7529 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8356 2.0655 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7270 -0.6248 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1147 -0.6784 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2744 0.6637 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 11 1 0 0 0 0
+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2-c3c4c(-c2c1)cccc4ccc3
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0933 0.0198 0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3583 1.1246 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8402 1.5569 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0279 3.0911 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9447 4.1249 -2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9395 4.2576 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6835 3.4532 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4660 2.7043 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7244 1.6647 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6207 3.4943 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6457 4.3271 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8916 5.2263 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0538 5.1949 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1377 6.0051 -2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2093 5.8393 -3.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0915 4.8882 -3.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5833 -0.7467 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0704 1.3474 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4721 2.8575 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3218 4.3522 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7334 5.8867 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9305 6.7101 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2738 6.4343 -4.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3824 4.8191 -4.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)CCO
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0225 -0.0240 0.0944 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3925 -0.0240 0.0944 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0056 0.1071 1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1275 -0.1811 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7603 -1.5111 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3642 -1.5431 -2.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8690 0.6166 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1795 -0.1570 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2953 -1.6255 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0188 -2.3088 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8642 -1.4362 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 6 11 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(c(c1)O)C(=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9643 -0.0813 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4909 -1.1692 -0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1819 -1.0109 -1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4927 -2.1068 -2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1695 -1.8417 -3.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5332 -0.5573 -4.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2435 0.4887 -3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5762 0.2621 -2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6316 1.8084 -3.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2569 -0.2966 -5.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5257 -1.2630 -6.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6591 1.1197 -5.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0143 1.3565 -6.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3108 2.6022 -6.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4661 3.6139 -6.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1502 3.3285 -6.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7678 2.0933 -6.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6076 -0.1806 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2206 -3.1049 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4085 -2.6491 -4.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3661 1.0784 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4219 2.5714 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7684 0.6605 -5.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2873 2.7336 -7.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7939 4.6038 -7.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4076 4.0779 -6.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7424 1.9143 -5.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccccc1C(=O)O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 0.3278 0.6421 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9632 1.2664 -1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1922 0.6421 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8717 0.4233 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2508 0.7335 -2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9378 0.8670 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2084 1.0108 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8436 0.8518 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0725 0.9164 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6901 1.1169 2.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3381 0.7529 1.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0378 -0.0555 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3968 0.0533 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7733 0.8695 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0078 0.8627 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7075 1.2508 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8454 0.7954 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 12 1 0 0 0 0
+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0076 -0.0164 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5176 0.8535 0.9805 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9524 0.8535 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4591 -0.5624 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9524 -1.0787 2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4424 -0.2088 3.6175 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2876 -0.7652 4.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2
+ OpenBabel08191913463D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1sc2c(-c3cccnc3CC2(C)C)n1
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)C=C)CC
+ OpenBabel08191913463D
+
+ 33 32 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccccc1/C=N/c1snc2c1cccc2
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ 14 27 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc(c1)Nc1ccccc1
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8591 2.5035 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3286 2.5412 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9802 3.1669 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3567 3.3960 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0703 2.7844 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3685 2.1265 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0060 1.9747 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9463 0.0738 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3267 3.3734 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4875 3.4512 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8539 4.1148 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1401 2.8028 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8878 1.7241 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4863 1.3947 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(C(=S)SCC(=C)Cl)CC
+ OpenBabel08191913463D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0299 0.0508 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5232 1.3965 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0132 2.4599 -0.4767 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0580 3.3173 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5980 4.4892 -2.1726 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7215 3.0635 -0.9811 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6265 4.2663 -1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2593 5.6737 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6925 6.5378 -2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5710 6.1913 0.1293 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4585 2.6660 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0876 2.9924 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6732 -0.1224 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6733 -0.7233 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0999 0.0508 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5468 1.3965 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8799 1.5696 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3680 4.1366 -3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6785 4.1162 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4340 7.5285 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5052 6.2266 -3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9013 1.7753 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6248 3.4771 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9213 2.1813 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1395 3.1424 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6447 3.8831 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O
+ OpenBabel08191913463D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ -0.0670 1.5350 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.1770 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1770 -0.5480 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8220 0.4020 -0.0130 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1770 -1.9470 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0200 -2.6710 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2050 -1.9380 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0273 -4.1892 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8304 -4.8613 -1.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9410 -5.6478 -0.7028 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6646 -7.1059 -1.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2691 -5.0845 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9896 -5.6398 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0252 -4.9153 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9979 -4.8539 2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9617 -5.5225 3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9491 -6.2706 2.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9683 -6.3276 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4992 -4.5002 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4728 -4.1249 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1291 -3.7918 -1.6291 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2689 -4.9763 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2920 -5.4019 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9389 -5.1714 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8520 -6.2959 3.2709 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6081 -5.1047 1.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9565 1.9918 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1086 -2.4727 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1434 -2.4519 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2322 -4.2871 3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9455 -5.4641 4.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6886 -6.7967 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7280 -6.8969 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1729 -3.6496 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2248 -5.5136 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2556 -4.7747 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 38 1 0 0 0 0
+ 29 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(C#N)N=O
+ OpenBabel08191913463D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9101 -0.0257 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4034 -0.0051 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8934 -1.1953 -2.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0619 -2.1548 -2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8813 -2.9778 -3.1713 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2895 -1.4181 -2.2407 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6982 -2.4108 -2.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5534 -0.9065 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5534 0.8406 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9801 -0.0257 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6666 -0.0051 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7601 0.8757 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 3 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCOC(C)(C)C
+ OpenBabel08191913463D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9141 -0.0511 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4408 0.8278 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9475 2.6780 3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0792 1.2714 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9475 0.8055 4.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9141 -0.0511 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7975 1.8179 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6292 0.8278 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5908 3.0060 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5908 3.3402 3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0175 2.6780 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4359 0.2812 3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4359 1.9336 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4359 1.5994 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5908 -0.1846 4.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0175 0.8055 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5908 1.4678 5.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C
+ OpenBabel08191913463D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9287 -0.0516 0.0476 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8887 -0.0516 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3954 0.7311 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8887 0.0829 2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4078 -1.8321 2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2268 -0.4056 3.6844 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8960 -0.9496 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7539 -3.9785 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2203 -4.7782 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7871 -4.8864 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5594 -3.3928 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3893 -5.9778 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2220 -4.5289 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4497 -6.0225 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2454 2.6184 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8187 2.1621 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2454 2.7131 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N
+ OpenBabel08191913463D
+
+ 42 45 0 0 1 0 0 0 0 0999 V2000
+ 1.0168 0.0685 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5434 -0.8026 1.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1505 -2.2254 1.8255 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 2.1618 -3.5419 2.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.0387 -4.4454 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4305 -4.7380 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4380 -3.5628 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCC(=O)O
+ OpenBabel08191913463D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9404 -0.0622 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0863 1.5505 2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5930 0.9277 3.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0863 1.7341 4.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5930 3.1632 4.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3236 3.6482 5.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6363 -0.6850 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7904 -1.6910 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5837 -0.3171 3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7904 2.1181 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7904 1.9889 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4430 2.5566 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4430 0.9829 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6630 0.9277 3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2363 -0.0783 3.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4430 1.2956 5.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0163 1.7341 4.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5833 4.8966 3.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C
+ OpenBabel08191913463D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+ 0.2136 0.1908 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2266 0.1908 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9467 -0.0237 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.2420 2.1842 3.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5191 2.5080 3.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4148 1.9596 2.7809 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8705 2.0750 2.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7616 0.3503 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4117 -0.1832 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9951 -1.2440 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.7311 3.1114 4.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1522 1.6758 3.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C
+ OpenBabel08191913463D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0282 0.0732 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5215 -1.3513 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2091 -1.8689 0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7346 -4.6021 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4723 -5.9095 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0498 -6.1855 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2164 -7.5430 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c(N)cccc1O
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9435 -0.0447 0.0694 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3135 -0.0447 0.0694 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0485 -0.8712 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5959 -2.1639 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6298 -2.6824 0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1780 -2.9631 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1634 -2.4451 3.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0519 -0.3568 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4600 0.9066 1.5916 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2415 -2.1095 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8525 -3.9733 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5940 -3.0653 3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3835 -0.7297 3.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1833 1.3159 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(n1)c1ccc3c(c1cc2)nccc3
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 4.0980 -1.2330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1300 -1.8690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3930 -0.9370 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8690 0.3760 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4170 0.5590 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7430 1.4670 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0910 1.2520 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6080 -0.0390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7810 -1.1240 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7735 -2.0628 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1671 2.1330 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5267 -2.7137 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8636 -3.0703 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5012 2.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8757 3.0331 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7588 2.0880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6682 -0.1832 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1906 -2.1125 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N
+ OpenBabel08191913463D
+
+ 64 68 0 0 1 0 0 0 0 0999 V2000
+ 2.7424 0.2594 1.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4626 -0.3439 2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5065 -1.5240 2.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.9858 1.8242 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2028 -3.2632 2.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2501 -1.3681 5.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4056 -1.2415 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 39 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3
+ OpenBabel08191913463D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ -4.0260 1.4300 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6266 -3.5973 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H](COc1cccc(c1C)C)CNC(C)(C)C
+ OpenBabel08191913463D
+
+ 43 43 0 0 1 0 0 0 0 0999 V2000
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+ -0.4496 5.0078 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C
+ OpenBabel08191913463D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
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+ 32 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)c1cccnc1cc2
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.3025 -3.4188 -3.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2933 0.3458 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9724 -2.3616 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7116 1.9142 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2723 4.0284 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4162 4.0949 -5.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5651 -0.4170 -6.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1429 -2.5406 -5.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)N(C)C)C
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0587 0.0081 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCN(c1snc2c1cccc2)C(=O)CCCl
+ OpenBabel08191913463D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C
+ OpenBabel08191913463D
+
+ 58 60 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cnc(s1)N
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1
+ OpenBabel08191913463D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCCN
+ OpenBabel08191913463D
+
+ 58 57 0 0 0 0 0 0 0 0999 V2000
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+ 19 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 4.4452 0.2349 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0916 0.2553 4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3960 -5.1307 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ -0.1004 -3.6663 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4385 -3.3570 -2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2993 -4.0407 -2.9916 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCC=O
+ OpenBabel08191913463D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+ -1.1026 2.9139 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6093 3.6788 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1026 5.1108 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9285 6.0760 1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6526 0.8149 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4593 3.3835 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4593 1.9059 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6793 3.6788 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2526 3.2092 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0507 5.3061 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1
+ OpenBabel08191913463D
+
+ 78 85 0 0 1 0 0 0 0 0999 V2000
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+ -3.3507 10.6756 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5738 9.0245 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7644 10.0282 4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2773 7.4237 8.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2094 6.7942 11.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1377 4.4802 11.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 45 78 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(Br)(Cl)Cl
+ OpenBabel08191913463D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 1.0561 -0.0761 -0.0326 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8361 -0.0761 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4894 -1.4177 1.2383 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4294 -0.4665 -1.6647 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4294 1.5325 0.4455 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl
+ OpenBabel08191913463D
+
+ 30 31 0 0 1 0 0 0 0 0999 V2000
+ 1.0308 0.0689 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5241 1.4994 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6741 -0.3826 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5459 1.4994 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3752 1.7940 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1nc2c(C)cccc2nc1O
+ OpenBabel08191913463D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9193 -0.0590 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2093 -0.2762 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8390 0.4899 -1.4928 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5394 0.2487 -2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6268 0.9935 -3.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9334 2.2857 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4033 0.6100 -4.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1436 -0.5611 -4.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8111 -1.0389 -4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1003 -0.8009 -3.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0471 -1.5130 -3.1475 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5888 -1.2459 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9193 -0.0590 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0960 2.0738 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1079 2.9589 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8120 2.7340 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2465 1.2081 -4.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9194 -1.0903 -5.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3803 -1.5486 -5.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2119 -1.8425 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1nc1ccccc1n2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ 5.6463 -2.5182 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1685 -2.7562 1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2697 -3.5312 1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3924 -4.0110 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2569 -3.1442 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8296 -2.8827 -1.9441 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0286 0.6213 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1608 -0.3525 -4.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8890 -2.0325 -4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6911 -2.3226 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6814 -3.6724 2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7487 -4.7595 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8454 -4.5332 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9295 0.0697 -0.0132 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -0.6695 3.7592 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7334 3.7250 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3778 4.3722 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5907 4.0810 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 16 1 18 -1 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(Cc1ccc(cc1)Br)C
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9996 -0.0435 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2008 -1.5528 1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7064 -7.5026 1.5683 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4058 -0.7851 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4593 -1.1942 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1976 -6.1035 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5612 -3.7095 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7624 -1.1778 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7624 0.2160 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7624 -1.3934 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ncnc(c1)Oc1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0621 -0.0656 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2731 -0.4918 -2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6233 -1.2273 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8956 -1.0210 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8597 -2.0808 2.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5046 -3.3561 2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6414 -1.7800 -5.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4537 -0.9141 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1384 -0.0365 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4636 -4.1758 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9280 -4.5415 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1083 -2.6510 4.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4044 -0.9421 4.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9058 -0.0092 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3991 -1.2705 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3316 -1.1840 1.6842 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2451 -3.5710 -2.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9520 0.0841 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4453 1.0513 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9245 -0.0554 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C
+ OpenBabel08191913463D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+ 25 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCC(=O)O
+ OpenBabel08191913463D
+
+ 50 49 0 0 0 0 0 0 0 0999 V2000
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+ -1.2188 -5.0960 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4522 -6.0035 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4522 -4.2607 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6722 -5.2712 -4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2455 -4.4360 -4.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4522 -6.6329 -5.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0255 -6.5605 -4.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2455 -8.6545 -4.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2455 -7.6745 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4789 -8.5821 -3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4788 -6.8393 -3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6989 -7.8498 -5.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2722 -7.0146 -5.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4789 -9.2115 -6.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0522 -9.1391 -5.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6192 -11.2327 -3.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 18 1 0 0 0 0
+ 18 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)Cc1ccc(cc1)NC(=O)C
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9290 -0.0140 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2190 1.1478 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8544 2.1876 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3010 1.1478 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8077 0.8776 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2376 1.9310 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9029 1.5271 -2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8303 0.3171 -3.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3331 -0.6670 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7856 -0.3666 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2609 0.0431 -4.8096 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7897 1.1313 -5.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1619 0.8943 -6.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8912 2.5398 -5.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9290 -0.0140 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6577 0.3849 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6577 2.1009 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0808 2.9571 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5069 2.2525 -3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3709 -1.6858 -2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3373 -1.1423 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1927 -0.9022 -5.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5322 2.5366 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9179 2.8816 -4.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2952 3.1929 -5.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccccc1O
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9487 0.0589 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4753 0.5401 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 1.8602 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2480 2.3895 -2.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4220 3.7638 -3.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8922 4.5703 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1887 4.0332 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0283 2.6798 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3183 2.1348 0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5920 -0.9376 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5920 0.6929 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0187 0.0589 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1295 1.7627 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1862 4.1954 -3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0268 5.6180 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5453 4.6658 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2023 1.1551 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O
+ OpenBabel08191913463D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0628 0.0545 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4422 -1.2515 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1101 -3.6003 1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2455 -5.8679 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4956 -4.9714 3.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2685 -7.3322 3.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2293 -4.3409 4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5718 -5.9841 4.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9406 -7.1865 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9101 -7.4616 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ -2.9601 3.1451 3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCCCCCCCCCCCCCO1
+ OpenBabel08191913463D
+
+ 45 45 0 0 0 0 0 0 0 0999 V2000
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+ 16 17 1 0 0 0 0
+ 16 44 1 0 0 0 0
+ 16 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O
+ OpenBabel08191913463D
+
+ 32 32 0 0 1 0 0 0 0 0999 V2000
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+ -0.8004 0.6936 5.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC=C
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)CSC(C(F)F)(F)F
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/c1cccc(c1OC)OC
+ OpenBabel08191913463D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(CCCC)CCCC
+ OpenBabel08191913463D
+
+ 40 39 0 0 0 0 0 0 0 0999 V2000
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+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913463D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0629 -0.0603 0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3529 -1.2568 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7218 -2.0788 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0482 -3.2359 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0352 -3.6052 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4069 -2.7675 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6950 -1.5889 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5381 -3.1607 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9400 -2.3577 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9882 -2.7070 -2.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7307 -3.9372 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3420 -4.7677 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2105 -4.3619 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7946 -5.1559 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7516 -4.7975 1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0456 -5.9500 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0946 -6.2919 -2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4738 -5.4795 -3.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8077 -4.3191 -3.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5461 -1.7989 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3436 -3.8594 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9701 -0.9494 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4103 -1.4502 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2692 -2.0771 -3.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3165 -6.0659 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4644 -5.4283 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7635 -6.5834 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6323 -7.1972 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2989 -5.7683 -3.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1064 -3.7041 -4.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4
+ OpenBabel08191913463D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
+ 4.9590 -0.7680 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0110 0.6150 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8380 1.3620 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7450 -1.4220 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3680 -1.3040 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1790 -1.1670 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8410 -2.3850 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2350 -2.4100 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0050 -1.2770 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3680 -0.0250 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9740 -0.0270 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1580 1.1780 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1720 0.7540 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8630 2.3970 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2480 2.3840 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0090 1.2270 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8672 -1.3338 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8851 2.4310 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7113 -2.4915 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2859 -3.2997 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7272 -3.3601 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0729 -1.3445 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4195 2.5489 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3327 3.3263 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7602 3.3234 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0774 1.2851 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 30 1 0 0 0 0
+ 20 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C
+ OpenBabel08191913463D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0606 0.0113 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5706 1.2661 0.5096 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8994 1.2661 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4061 0.0905 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9161 0.2084 2.7100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8713 0.3035 3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4477 0.4055 5.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3657 0.2799 3.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9028 -0.6278 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2889 -0.6681 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1442 0.2245 2.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6495 1.1925 3.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2462 1.2073 4.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7553 2.0592 5.1021 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6330 2.8588 5.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1557 3.6896 6.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0219 4.4489 7.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4021 4.4644 7.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9105 3.7337 6.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0334 2.8627 5.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5180 2.0414 4.4486 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0606 1.3841 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7039 -0.0746 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2561 2.1795 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2561 1.1803 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4761 0.0905 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0494 -0.8229 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2541 -1.3316 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6673 -1.4093 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1858 0.1990 2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1103 3.7157 7.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6617 5.0399 8.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0651 5.0694 7.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9482 3.8032 5.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7039 0.5565 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1306 1.3841 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7039 2.2975 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ 1.0192 -0.0553 -0.0811 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7992 -0.0553 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3059 -0.3441 -1.4847 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9259 0.8851 -2.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2851 2.5338 -2.7817 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8722 0.4612 -3.7050 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.2298 -0.9564 -3.6381 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3401 -0.8121 -2.4826 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.4479 -1.0599 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9284 -1.0053 -3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3376 -1.8842 -3.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3903 -1.4604 -1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1559 0.9021 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2232 -2.1038 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4110 -1.7002 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6166 -2.5627 -3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2316 -2.3881 -2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)nc([nH]2)N
+ OpenBabel08191913463D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9374 -0.0625 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2274 -0.5687 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5969 -1.7689 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1631 -2.3005 -2.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3026 -1.6345 -3.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6764 -0.4214 -2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9005 0.1072 -1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8970 0.0164 -3.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1910 -0.8680 -4.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2446 -1.8971 -4.2028 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3507 -0.7958 -5.1079 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9374 -0.0625 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4778 -2.2804 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1231 -3.2260 -3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1791 1.0304 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2496 -2.7099 -4.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5102 -1.5333 -5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9960 -0.0082 -5.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC/C=C(\C=O)/CC
+ OpenBabel08191913463D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0150 0.0804 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5083 0.4242 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0150 -0.6087 -2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5083 -1.9854 -2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2738 -2.6961 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6410 -2.1135 -4.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3717 -2.7774 -5.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7805 -4.0729 -2.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4017 -4.9907 -2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6583 -0.8888 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6583 0.8075 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0850 0.0804 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5617 0.4242 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8650 1.3934 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6583 -0.3667 -3.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0850 -0.6087 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7668 -2.3956 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2844 -1.1443 -4.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3749 -3.9919 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3749 -4.4769 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9962 -4.5867 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0451 -5.9599 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9962 -5.0717 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 11 1 0 0 0 0
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+ 8 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc(n1)N
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.2930 -1.0090 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1710 -0.2900 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2040 1.1380 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0170 1.7980 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2030 1.1220 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1540 -0.2840 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0010 -0.9620 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2940 -1.0170 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2458 -2.0279 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1990 -0.5404 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1290 1.6752 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0289 2.8678 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1374 1.6434 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2451 -2.0356 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2008 -0.5500 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 8 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 76 81 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0084 2.4580 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2793 2.4596 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0127 3.7335 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0977 3.8818 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7938 5.0465 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4419 6.1144 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3349 5.9839 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6012 4.7456 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5134 4.5105 1.6857 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0601 7.1054 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8225 8.2620 1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8783 8.3668 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1845 7.3126 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1819 5.2364 -2.0389 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9040 6.4046 -2.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4620 5.5151 -1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8692 -2.5176 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7390 -2.8343 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4132 -4.0394 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2331 -4.9146 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3797 -4.6258 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7071 -3.3992 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2284 -5.5826 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9678 -6.1878 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8165 -7.0052 0.9855 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5511 -8.2785 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1702 -8.6940 2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8553 -9.8651 2.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9292 -10.6887 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2928 -10.2882 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6037 -9.0243 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9475 -8.5416 -1.3056 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3971 -11.1922 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1076 -12.3786 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7347 -12.7294 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6360 -11.9074 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6804 -10.3779 3.7296 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.1069 -11.7188 4.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5966 9.0865 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4467 9.2715 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0078 7.3969 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8843 -2.1401 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0657 -4.2931 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0477 -3.1449 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2018 -5.8698 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5486 -5.1088 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8271 -6.4513 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1053 -8.0878 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9448 -9.0888 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4698 -7.6411 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9211 -10.9478 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1753 -13.0346 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2916 -13.6406 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1061 -12.1943 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8789 -9.4816 5.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 45 46 2 0 0 0 0
+ 45 47 2 0 0 0 0
+ 45 48 1 0 0 0 0
+ 48 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0739 -0.0393 0.0547 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4439 -0.0393 0.0547 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0570 -0.2810 1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1789 0.2505 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0100 -0.0371 -2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6111 0.9219 -3.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5203 1.6439 -3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7894 1.2706 -1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5235 2.0323 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4906 2.0808 -2.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4982 3.0482 -2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6647 3.6094 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3635 3.4679 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4272 2.6427 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4681 2.4336 0.6089 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.3847 2.9945 1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5314 1.6121 0.3417 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.8896 4.3465 -0.6812 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.7914 4.4532 -1.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0235 4.9145 0.5584 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.3521 -0.5990 -2.8344 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.7647 -1.4911 -2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1420 -0.1257 -3.8488 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.4465 -1.5002 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1145 1.1231 -4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2318 2.5122 -3.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4445 1.4443 -3.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1568 3.3457 -2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3393 4.0076 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 19 20 2 0 0 0 0
+ 19 21 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 24 1 0 0 0 0
+M CHG 8 1 -1 2 1 16 1 18 -1 19 1 21 -1 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1
+ OpenBabel08191913463D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9715 -0.0191 0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4982 0.4831 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0048 -0.3985 2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5351 0.1055 3.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7988 -0.7249 4.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5319 -2.0697 4.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0079 -2.6005 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7685 -1.7868 2.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2799 -2.3656 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3867 -0.1519 6.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6785 -1.0664 7.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4331 -1.7118 7.6213 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7153 -2.5961 8.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4275 -3.2635 9.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7164 -3.6600 8.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4649 -0.6829 8.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0434 0.1339 9.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5262 -0.4819 10.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5869 0.3700 11.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5519 1.6890 11.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1310 2.2377 10.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9242 1.4544 9.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9715 -0.0191 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8548 1.4822 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5718 0.4831 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7391 1.1525 3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7307 -2.7086 5.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7882 -3.6461 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3833 -1.8153 6.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5890 -1.0304 10.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4992 -2.4231 10.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2003 -1.3096 9.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0203 -3.8385 8.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6329 -3.9072 10.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2773 -2.5146 9.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3092 -4.2350 7.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6230 -3.1902 8.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9219 -4.3037 9.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2595 -0.0392 7.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4417 -1.1527 8.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8261 -1.5086 10.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6667 -0.0862 12.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8377 2.2957 12.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9601 3.2923 10.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6649 1.9126 8.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 48 1 0 0 0 0
+ 24 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C(=C\C=O)/Cl
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0504 -0.0210 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5437 -0.2251 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2384 -1.2984 -1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6056 -2.2935 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3362 -3.2961 -0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9738 0.9402 -2.7772 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6938 -0.8139 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6938 0.9156 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1204 -0.0210 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5950 -1.4421 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2489 -2.1498 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0456 0.0890 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5389 1.4757 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1918 2.1184 -0.4581 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8940 2.0735 1.6546 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7392 1.3302 2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0058 2.1229 2.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0473 3.4738 2.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3712 3.8331 3.2056 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9711 2.6766 3.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1596 1.5897 3.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4478 2.5493 3.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3418 1.9406 2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5753 2.0359 3.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3341 2.6986 4.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0055 3.0401 4.8029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3450 3.0059 5.7475 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.0244 3.6120 6.7641 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6452 2.6152 5.5642 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6889 -0.1788 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6889 -0.6195 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1156 0.0890 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5540 3.0041 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2042 1.1798 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9976 0.3817 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1623 1.4815 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5196 1.6564 3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 30 1 32 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+ 21 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1n[nH]c2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9625 0.0772 0.0513 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl
+ OpenBabel08191913463D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
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+ 24 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCN
+ OpenBabel08191913463D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C=C/1\OC(=O)c2c1cccc2
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C
+ OpenBabel08191913463D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C
+ OpenBabel08191913463D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C
+ OpenBabel08191913463D
+
+ 62 62 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=N#N)C=C1
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCOC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 18 18 0 0 1 0 0 0 0 0999 V2000
+ 0.3236 1.8155 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4733 1.7189 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4064 1.0523 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6468 -0.1034 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6229 -2.4115 3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 30 30 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOCC(=O)O
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ -1.1064 -0.8884 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C
+ OpenBabel08191913463D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 3 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)C1CCCCC1C=C2
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+ 1 2 1 0 0 0 0
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+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1C
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.8540 1.5000 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5760 0.7050 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6430 1.3680 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8390 0.6730 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8220 -0.7100 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6110 -1.3690 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5950 -0.6940 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8910 -1.4740 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4276 1.2664 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4190 1.2538 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6240 2.5450 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6579 2.4377 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7694 1.2002 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7380 -1.2615 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6046 -2.4390 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9224 -2.0831 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9505 -2.0970 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7167 -0.7935 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 -1.4470 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1850 -0.0710 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7080 0.7600 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4989 -2.2095 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2795 -1.8559 -1.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7038 -0.6441 -1.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4229 -0.6894 -2.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4767 -1.9642 -3.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7261 -2.7232 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6100 -4.1162 -2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2095 -4.6921 -3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9298 -3.9623 -4.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0713 -2.6240 -4.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0799 0.4992 -3.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9569 1.6636 -2.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8310 0.3084 -4.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0538 -1.9521 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3013 -3.2611 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0522 -4.7110 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1151 -5.7481 -3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3968 -4.4596 -5.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6368 -2.0725 -4.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2632 1.0903 -4.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C
+ OpenBabel08191913463D
+
+ 75 76 0 0 0 0 0 0 0 0999 V2000
+ 0.9635 -0.0908 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4568 -0.4403 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6974 -3.5323 -3.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4913 -2.8347 -5.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8259 -1.6086 -7.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7561 0.6439 -6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6190 1.0288 -5.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8915 -2.8239 -0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1448 -5.4188 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6574 -6.2244 -2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0632 -0.4403 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6068 -0.8150 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0335 -0.0908 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2737 1.0473 -5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2974 -5.6107 -2.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2154 -7.1372 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9609 -4.3306 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8699 -5.7909 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4198 -0.6863 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4198 -1.1646 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 73 1 0 0 0 0
+ 31 74 1 0 0 0 0
+ 31 75 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)C(=C)C
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0013 -0.0549 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4946 1.3780 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2361 1.8085 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8618 2.2959 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6439 1.8349 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3551 3.7287 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6446 -0.5456 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6446 -0.5730 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0713 -0.0549 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9024 2.4811 3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0006 0.8263 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7118 4.2468 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7149 3.7287 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7118 4.2194 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1ccc(cc1)NC(=O)C[C@H](O)C
+ OpenBabel08191913463D
+
+ 33 33 0 0 1 0 0 0 0 0999 V2000
+ 5.1890 -10.0309 6.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2868 -10.5582 4.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7534 -10.0902 3.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8282 -8.6952 3.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3425 -7.8918 4.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2651 -4.5729 2.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8462 -4.0288 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9110 -2.7781 1.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3354 -4.9621 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1599 -6.1662 -0.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 6.1084 -5.7687 -1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2424 -7.2277 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1886 -10.3770 5.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8373 -10.3836 7.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1761 -8.9610 6.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2996 -11.6280 4.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2871 -10.2121 5.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7649 -8.7725 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6867 -6.5106 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0515 -5.9497 4.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5819 -8.2810 5.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6079 -3.9467 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4694 -5.4811 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0793 -4.3923 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6715 -6.5662 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9911 -4.7770 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8228 -8.0753 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5278 -7.5272 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7308 -6.8277 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1
+ OpenBabel08191913463D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0048 -0.0521 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2228 -0.0521 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4937 -0.0521 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2287 -1.0211 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8818 -2.3757 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6612 -3.2543 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8574 -2.8297 2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1991 -1.4580 2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3430 -0.5741 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3154 -0.9486 2.6004 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1807 -1.8109 3.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9383 -3.2119 3.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7239 -3.7075 2.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6977 -7.1628 2.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 39 1 0 0 0 0
+ 27 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ICC[C@@H]1OC[C@H](O1)CO
+ OpenBabel08191913463D
+
+ 21 21 0 0 1 0 0 0 0 0999 V2000
+ 0.9629 -0.0489 0.0789 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1129 -0.0489 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6196 -1.4813 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1129 -2.1593 -1.2277 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.7057 -1.9764 -1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1009 -3.2762 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2482 -4.1653 -1.8379 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3402 -3.5503 -1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4651 -4.1449 -3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7034 -5.1812 -3.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4696 0.4821 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6496 -3.5608 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3116 -3.3137 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1051 -5.1989 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1535 -3.1994 -3.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5028 -4.2950 -3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ 3.7486 2.5438 2.7199 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8201 -3.8537 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7548 -3.3766 -3.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5126 -2.0394 -3.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2447 -1.2837 -2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0435 0.7324 2.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3533 1.7587 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0188 -0.8928 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1986 -3.6697 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1749 -4.8195 -3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1156 -4.0028 -4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2583 -1.5747 -3.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9913 -0.2558 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCOC(=O)CC(C)C)C
+ OpenBabel08191913463D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+ -5.2429 0.9571 2.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5730 1.8794 4.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5996 1.9051 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4429 -1.0690 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4429 -0.4716 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4429 0.6518 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccncc1
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9318 0.0637 0.0359 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7118 0.0637 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+ -1.5118 1.6372 -2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7675 0.6107 -1.9379 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5562 2.3505 -3.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7423 -0.6996 -4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5592 -2.0665 -4.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8181 -2.7189 -5.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5184 -2.7746 -7.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6727 1.0236 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2219 -2.6135 -3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6611 -3.7757 -5.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8015 -0.1105 -7.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3657 1.0634 -5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5374 -2.6422 -8.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8714 -2.3860 -8.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3199 -3.8168 -7.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9279 -0.0518 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC([N+](=O)[O-])(Cl)Cl
+ OpenBabel08191913463D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 3 1 5 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c(c1)C)C
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -0.8906 2.0660 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8487 -1.9323 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=CCCC2(C1(C=O)C2)C
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 3.3234 -0.9500 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3102 -1.7706 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4119 -4.0179 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1919 -4.6388 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSc1ccc(cc1)Cl
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9327 -0.0117 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3294 0.5243 -1.5471 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5760 -0.9995 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5760 0.6593 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0027 -0.0117 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5190 3.9057 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1097 5.3981 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8285 3.0765 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc(cc1)C(=O)C
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.3994 -1.2982 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cc(O)c(c(c1)O)O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ -1.1874 -0.6524 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8865 0.5201 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2627 0.5230 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0173 1.6253 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9666 -0.6401 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2675 -1.8089 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8854 -1.8230 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3501 1.4195 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0154 1.5649 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3542 -2.7268 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9334 -2.9653 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ -1.6690 2.4676 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8038 3.8888 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2928 6.2491 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7285 7.6228 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
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+ -0.7348 -0.5119 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8004 -1.9398 -4.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0121 -6.4828 -6.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0264 -6.0733 -7.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4855 -4.7769 -7.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9277 -3.8570 -6.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(COC(=O)CCCCC(=O)O)CCC(O)C
+ OpenBabel08191913463D
+
+ 45 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9381 -0.0714 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6986 1.0661 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)N)N
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9612 0.0890 -0.0240 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3312 0.0890 -0.0240 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0662 -0.8088 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5962 -2.1226 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1041 -4.9975 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9401 -4.6764 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4421 -3.0831 4.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O
+ OpenBabel08191913463D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
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+ 0.9423 -0.0536 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4843 -0.6156 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5226 -1.8497 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0083 -3.6774 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 71 76 0 0 0 0 0 0 0 0999 V2000
+ 1.0333 -0.0422 0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2983 0.1672 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2836 -0.6734 -3.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3940 1.2193 -2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7049 0.9977 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1013 1.7060 0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4667 1.5064 1.1036 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8631 2.2147 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2172 2.3470 2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5221 3.1567 3.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2479 3.1695 4.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5418 6.0106 8.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8583 4.0171 6.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2044 4.6645 8.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8528 4.3792 11.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8967 5.5048 15.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4085 9.0502 16.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9835 10.2969 14.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1916 3.9118 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7213 -0.0633 -5.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 47 71 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1C(=O)c1c(C2=O)cccc1O
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 2.6050 -2.3430 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5070 -1.0070 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2780 1.0690 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0140 1.8330 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0260 3.0310 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4930 -1.0220 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4752 2.8320 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5910 1.6100 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6183 -0.8119 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7954 -2.9263 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCCCCCCCCCCCCCCCCC(=O)O
+ OpenBabel08191913463D
+
+ 57 56 0 0 0 0 0 0 0 0999 V2000
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+ 21 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2
+ OpenBabel08191913463D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+ -0.8700 -2.6504 5.5847 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1046 -3.2216 6.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1670 -2.6339 7.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2123 -3.0708 9.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1168 -4.0182 9.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9750 -4.5520 8.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9925 -4.1865 7.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5070 -1.0594 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8664 -0.9778 3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7130 -2.3616 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9297 -3.4261 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9832 0.6659 6.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0341 -0.7402 8.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4563 -2.6631 9.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1535 -4.3536 10.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6681 -5.2969 8.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6899 -4.6372 6.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C
+ OpenBabel08191913463D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ -0.3975 1.2392 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1358 2.1029 -2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1725 2.1675 -3.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1311 1.2683 -4.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2948 0.3999 -2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3967 0.3666 -1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0052 1.2023 -5.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4172 0.9782 -6.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2755 1.2250 -7.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5912 1.3042 -7.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1150 1.4565 -6.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3185 1.3588 -5.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4466 1.2324 -8.6992 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8413 1.0681 -10.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9074 1.3248 -8.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1805 3.0030 -4.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F
+ OpenBabel08191913463D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
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+ -0.9190 -0.2900 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6790 -0.6031 -2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2845 -1.6712 -3.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9572 -1.9984 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0408 -1.2151 -4.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4653 -0.1497 -3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7726 0.1638 -2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5738 0.4671 -4.5582 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7865 -0.2252 -5.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9033 -1.2241 -5.8528 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3130 1.0699 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0307 1.3690 2.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7878 -0.7309 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8212 0.9144 3.4287 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7388 2.1818 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3900 -0.9878 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0802 -1.5601 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3
+ OpenBabel08191913463D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9377 0.0685 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4644 0.2182 -1.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1039 2.1683 -2.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3077 2.5265 -3.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8785 3.7483 -4.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7216 4.4803 -4.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2301 -0.2432 -2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9652 -0.0720 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1667 -0.1846 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4229 1.3737 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4
+ OpenBabel08191913463D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9865 -0.0327 0.0935 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3165 -0.0327 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0037 -1.2341 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.9491 1.6313 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9833 3.0157 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4622 -2.1569 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9195 -2.1801 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4643 2.0899 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5228 3.2338 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2785 5.4181 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3187 6.7602 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5266 5.7609 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0746 -0.9766 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8217 -0.1812 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8806 1.1048 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9208 3.5313 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 30 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 31 1 0 0 0 0
+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CC(N=NC(C#N)(C)C)(C)C
+ OpenBabel08191913463D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.9570 -0.0090 0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8410 -0.0130 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6130 -0.0040 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8087 -0.0236 -1.8908 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3306 0.9096 -2.6088 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5263 0.8900 -4.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7914 0.8987 -4.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2869 -0.3695 -4.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3354 2.1155 -4.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2300 1.2560 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2800 -1.2290 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7305 -1.2390 -4.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2460 -0.3909 -4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4142 -0.3562 -5.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2890 2.1021 -4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8083 3.0054 -4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4746 2.0958 -5.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2823 1.2713 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0614 1.2492 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7762 2.1253 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8332 -2.1191 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1482 -1.2005 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3250 -1.2238 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC(=O)NCCC[N+](C)(C)C
+ OpenBabel08191913463D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9010 -0.0069 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2208 -1.1798 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2992 -1.1798 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9346 -2.2756 -0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0342 0.0876 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2992 1.3551 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6664 2.2650 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1608 2.5415 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5159 3.1964 0.2731 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.7809 4.4639 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9612 3.4639 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1608 2.3164 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3660 0.9157 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9710 -0.0069 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0542 0.0876 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5577 1.8318 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2472 1.1604 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1314 3.1875 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4079 1.7883 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4193 3.1820 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6958 1.6189 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0394 5.1044 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0394 4.9406 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7289 4.2692 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4962 2.5413 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2197 3.9406 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2197 4.1044 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6958 1.3939 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1088 2.1218 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4193 2.7932 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 9 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C[N+](C)(C)C
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0562 -0.0474 -0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3462 0.6466 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9817 1.2677 1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1738 0.6466 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6638 1.2464 -0.3019 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.1738 0.4643 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1338 1.2464 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1738 2.6284 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5304 -0.3593 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5304 1.2159 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5304 -0.5416 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5304 0.9009 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1038 0.4643 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4904 1.8157 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4904 1.6830 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4904 0.2405 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5304 3.1976 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1038 2.6284 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5304 3.0650 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 5 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCNCCO
+ OpenBabel08191913463D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0325 -0.0642 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5592 -1.3418 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0659 -2.3966 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5359 -2.3966 -0.6392 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0259 -3.4167 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5192 -3.1041 -2.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9925 -1.8265 -3.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9159 -1.5619 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5108 -1.3418 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7092 -3.3593 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7092 -2.1765 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8759 -1.4789 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0959 -3.4167 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6692 -4.3794 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8759 -3.8466 -3.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4492 -3.1041 -2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6592 -1.1325 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9411 0.0724 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2311 0.9531 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5674 1.1422 -2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0743 2.1159 -2.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0652 2.8966 -2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4045 2.7049 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7434 1.7231 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3585 3.4556 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6251 3.2359 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0436 4.4258 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7990 4.7176 -2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7704 3.9401 -3.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5046 4.1582 -4.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5154 5.7239 -3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4639 6.4328 -2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7192 6.1527 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0114 5.1523 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1928 7.4564 -2.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9411 0.0724 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3224 0.5343 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1874 2.2697 -3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9930 1.5658 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3214 5.9394 -4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4638 6.7117 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2122 4.9427 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0112 7.6575 -3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 25 1 0 0 0 0
+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc([N+](=O)[O-])c(cc1Cl)N
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9116 -0.0322 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1766 -1.0513 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6130 -2.4018 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2428 -3.3202 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9212 -4.6213 -1.7146 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.5983 -5.4233 -2.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9143 -4.9379 -0.8256 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -0.6999 -3.0200 -2.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3552 -1.7846 -2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7945 -0.7503 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3759 0.9245 -1.7526 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0785 -3.9778 -3.5193 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4016 0.6749 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9316 -0.0322 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2174 -2.7148 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2739 -1.6237 -2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6019 -4.8772 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8178 -3.7430 -4.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 18 1 0 0 0 0
+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC
+ OpenBabel08191913463D
+
+ 20 19 0 0 1 0 0 0 0 0999 V2000
+ 1.0325 -0.0494 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5592 0.2053 -1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1358 1.7472 -1.7656 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5968 2.3966 -0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8430 1.0902 -1.8194 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3849 1.2031 -3.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3908 2.9119 -3.7335 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0454 0.5641 -3.2874 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6853 3.3410 -3.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6758 -1.0030 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6758 0.7123 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1025 -0.0494 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8394 0.0630 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6694 2.7980 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3115 2.5696 -4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6819 3.1978 -4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0419 4.2946 -4.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -1.8940 -0.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6760 -0.0670 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0320 1.0850 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4420 0.7700 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5360 -0.7550 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1540 -1.1230 -0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2856 -2.4567 -0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5687 -2.7122 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0392 -4.1397 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5872 -5.1919 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2679 -6.3128 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0839 -5.8525 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9635 -4.4880 -1.5680 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9664 -6.6898 -2.2844 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.6677 -6.1753 -3.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0055 -8.0450 -2.0877 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0433 1.3012 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O
+ OpenBabel08191913463D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOC(=O)c1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+ -4.4364 -7.7164 3.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2991 -5.9597 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 23 1 0 0 0 0
+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=C(/c1ccccc1)\N
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0277 -0.0732 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3427 0.6379 -1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9729 0.6379 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7329 1.4269 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8911 2.1200 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6959 2.4250 -2.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2743 2.4049 -4.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0892 1.7636 -4.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3096 1.3207 -3.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7079 -0.1252 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1533 2.3995 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7173 2.6904 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8301 2.8656 -4.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7642 1.6044 -5.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3528 0.8863 -3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1979 -0.6546 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7279 -0.1252 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(N)c(c(c1)C(=O)O)Cl
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 3.2350 -0.0160 0.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5030 0.1460 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7590 -1.0050 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6290 -0.9900 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3780 -2.1160 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2410 0.3220 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4880 1.4490 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1886 2.7978 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9610 0.3990 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2652 -1.9473 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9251 -3.0299 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3958 -2.0514 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8854 4.8820 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC
+ OpenBabel08191913463D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
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+ -0.5201 0.5963 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5813 0.5921 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+Nc1ccc(cc1)N=Nc1cccc(c1N)N
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2900 1.1019 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.0830 1.0978 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4787 3.2374 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9269 3.2321 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1530 1.0962 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7888 -2.2608 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2559 -1.3824 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1356 -1.3904 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6030 -2.2693 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C
+ OpenBabel08191913463D
+
+125131 0 0 1 0 0 0 0 0999 V2000
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+ 57125 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C
+ OpenBabel08191913463D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
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+ -7.7509 5.9182 7.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0419 5.6623 5.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6107 3.1686 7.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9411 3.5532 7.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9312 4.6804 8.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9054 0.0106 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cnnc(n1)O
+ OpenBabel08191913463D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9446 -0.0033 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2346 0.6697 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9201 1.3881 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6164 1.9003 -1.7115 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2338 1.7506 -2.9686 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0884 1.0434 -3.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6621 0.4878 -2.2534 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2560 1.5327 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=Cc1ccccc1C=C
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0584 0.0201 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1418 -0.2176 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8213 0.4462 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7932 -0.8539 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0220 -1.4230 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9573 -0.4228 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6571 -1.5802 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1404 -2.4767 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7461 -2.1891 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ -1.1240 -1.8440 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2230 -0.4800 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0220 0.3880 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0510 0.9900 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1400 2.3640 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1970 3.0390 2.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1260 2.7620 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 1.6080 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0700 1.6790 -1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1250 4.0980 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1850 4.0240 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5130 0.0570 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6390 -0.7540 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2752 4.9054 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(=C)C)OCCOC(=O)C(=C)C
+ OpenBabel08191913463D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
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+ 0.5123 -1.2516 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7888 -1.5212 3.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCC(=O)O
+ OpenBabel08191913463D
+
+ 38 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0834 -0.0508 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9432 1.8331 2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4499 1.3688 3.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9432 2.3108 4.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4499 3.7170 4.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9699 3.7170 4.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4766 5.6010 6.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4932 -0.5151 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2999 1.1700 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5199 1.3688 3.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0932 0.3788 3.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2999 1.9839 5.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0932 4.3801 5.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0932 4.0439 3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3266 4.7070 4.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3266 3.0540 3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5466 3.2527 5.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1199 2.2628 5.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3266 3.8678 7.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8999 4.1947 6.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1ccccc1C
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0171 -0.6011 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4122 -0.6190 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1215 -0.0129 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4290 0.5883 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0419 0.6174 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3196 1.2513 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4686 -1.0551 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9350 -1.1046 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1914 -0.0082 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9796 1.0441 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6844 2.0322 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7276 0.5129 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0321 1.6605 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(Br)(Br)Br
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9244 0.0550 -0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2144 1.2380 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8498 2.2968 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3056 1.2380 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9590 -0.0879 -1.6585 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9590 0.7862 1.4205 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9590 3.0156 -0.8760 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9244 0.0550 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O
+ OpenBabel08191913463D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9576 -0.0435 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4676 0.4116 -1.2296 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3775 -0.4718 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3089 -0.6341 -3.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6657 -1.6910 -4.0394 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1187 -1.8813 -2.7710 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4687 -1.2693 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2907 -2.7323 -2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2645 -4.0648 -2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5329 -4.6916 -2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5883 -4.2250 -2.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5251 -2.9212 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3588 -2.2028 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1976 -2.2470 -5.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8227 1.7503 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2092 3.0010 -0.5669 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8426 2.7792 0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6009 -1.0344 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3667 -4.5739 -3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6447 -5.6074 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4466 -4.8344 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3964 -2.4535 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3109 -1.2077 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4936 -1.4481 -5.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4417 -2.8332 -5.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0447 -2.8642 -5.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8867 1.8301 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3799 1.9054 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8301 3.5644 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 21 1 0 0 0 0
+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Ic1cc2cccnc2c(c1)C(=O)O
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -2.2490 -0.1100 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1800 0.2370 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6770 -0.7990 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0750 -0.5880 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0150 -1.6460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3390 -1.3540 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7340 -0.0100 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9180 1.0210 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4056 3.5020 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2951 -1.7982 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3874 2.3759 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5623 5.2868 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 14 1 0 0 0 0
+ 14 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC([C@H]1OC1)(Cl)Cl
+ OpenBabel08191913463D
+
+ 10 10 0 0 1 0 0 0 0 0999 V2000
+ 2.9688 1.1101 3.5810 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4277 0.4892 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3425 -0.4793 1.2711 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8022 -0.9118 1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6894 -1.9628 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9839 -0.5271 2.2286 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0308 1.8548 0.9325 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9859 -0.0990 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3841 -2.7523 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5860 -2.6185 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 1 0 0 0 0
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+ 3 5 1 0 0 0 0
+ 3 8 1 6 0 0 0
+ 3 2 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1
+ OpenBabel08191913463D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
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+ 25 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913463D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c(CO)cnc(c1O)C
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ -0.1132 -5.3179 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1648 -1.6555 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4245 -5.8721 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9734 -5.0145 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCOS(=O)(=O)C)C
+ OpenBabel08191913463D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
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+ -1.4652 -0.9541 -0.7299 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9952 0.2668 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6748 -0.9637 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8814 -2.3632 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6319 -0.7598 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6319 -1.9086 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6319 -0.1940 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3519 1.0269 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3519 0.4611 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3519 -0.6877 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(c1ccccc1)C(=O)NCc1ccccc1
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0396 -0.0146 -0.0907 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=O)c1c(Cl)cccc1Cl
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+ 3.8525 -1.3530 -3.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=C(N)c2c(C1=O)cccc2
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2ccccc2c(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -3.5720 -0.7800 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1660 -0.2420 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0880 -1.0870 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2440 -0.6060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3470 -1.4920 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4730 0.7970 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6520 1.6760 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9240 1.1540 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4513 3.1322 0.0049 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.6843 3.5946 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5332 3.9728 0.0126 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.7395 -1.3807 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7101 -1.3763 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2655 0.0348 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2575 -2.1432 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1703 -2.5472 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4628 -1.7122 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8750 0.7382 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0251 2.2918 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7583 1.8238 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COS(=O)(=O)F
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9464 -0.0563 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4731 -1.0756 0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0431 -2.5945 0.3907 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5329 -2.8555 -1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5735 -2.5945 0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5031 -3.7573 1.3810 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5897 0.8941 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5898 -0.2388 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0164 -0.0563 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 5 2 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1
+ OpenBabel08191913463D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8266 0.0112 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5319 1.2435 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1925 2.0373 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0615 2.4448 -3.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1445 2.0149 1.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7442 1.5423 2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7030 2.6158 3.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0569 3.6593 2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9501 -0.2549 -3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2N
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0758 -0.0230 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6024 -1.2267 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1091 -2.4142 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1091 -2.4142 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1091 -2.4142 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1091 -2.4142 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1091 -2.4142 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1091 -2.4142 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0758 -0.0230 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9591 -1.2979 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4676 -1.2267 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(Cl)(Cl)Cl
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9637 -0.0651 -0.0667 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7437 -0.0651 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2503 1.3425 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6570 2.4397 0.9339 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0303 1.3425 -0.3360 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6570 1.8936 -1.9211 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1003 -0.3963 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1003 -0.7246 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 4.6154 1.6684 2.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7260 2.6004 2.7669 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.9467 -1.4999 -4.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2879 -0.0895 -2.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8533 1.0558 -1.9027 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.0980 1.7391 -2.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0739 -0.4054 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4392 -2.8741 -4.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3601 -1.8154 -5.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1576 0.2573 -4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 8 1 10 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)C=O
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0732 0.0231 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5666 0.7924 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2155 0.1705 -2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 2.2567 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6644 2.8377 -0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7166 -0.9848 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7166 0.4893 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1432 0.0231 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5722 0.7121 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4740 -0.8603 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5771 2.7982 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 9 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2
+ OpenBabel08191913463D
+
+ 29 33 0 0 0 0 0 0 0 0999 V2000
+ -3.5410 0.6920 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5420 -0.6900 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3730 -1.3890 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2040 -0.6990 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2030 0.6980 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0000 1.3750 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0000 -1.3790 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7457 -1.3960 0.5916 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5420 -0.6900 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3720 1.3900 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9864 5.0096 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4477 1.2252 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4500 -1.2221 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3746 -2.4590 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3736 2.4600 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8589 3.3878 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6662 0.8746 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 27 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 28 1 0 0 0 0
+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ -2.1920 2.1890 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9490 0.9840 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 -0.3490 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3610 -1.3070 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8280 -2.9800 -0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9780 -0.9800 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3320 0.3500 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3730 1.3610 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2506 3.7388 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2965 4.6164 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1326 5.7378 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0653 5.8101 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0059 4.8727 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1257 3.8202 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1111 6.8427 -0.0488 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.1332 7.6674 -0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0611 6.8835 0.9375 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -2.3886 -0.6181 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2506 4.4605 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9999 6.5863 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6541 4.9601 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1455 3.0593 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+CC[C@H](c1ccccc1O)C
+ OpenBabel08191913463D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ 0.0865 2.0628 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5755 2.3687 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0822 1.0829 2.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5755 -0.1080 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2347 -2.3481 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0521 -1.8410 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6701 -0.7231 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5220 -0.2558 2.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5755 0.9878 3.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9058 1.7168 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3217 2.9502 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6686 1.3059 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2437 2.7147 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1522 1.0829 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3236 -0.1964 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5957 -2.1432 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5420 -3.2098 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9836 -2.3189 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3991 -0.7118 2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9322 0.0826 4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9322 1.8261 4.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4945 0.9878 3.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)Cc1ccccc1OCC1CO1
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3882 1.2475 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1897 1.7069 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6910 2.8721 2.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5599 3.2836 2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8959 2.4458 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6721 2.8651 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9805 2.0043 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6211 0.7133 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9883 -0.6816 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0267 1.0422 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3754 -0.4619 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7919 -0.2827 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1905 1.4756 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1475 3.4624 3.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1864 4.2723 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6065 1.7837 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0866 2.4852 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7785 1.1784 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4078 -1.5621 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6435 -0.7890 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[n+]1c2ccccc2nc2c1cccc2
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0004 -0.0960 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4937 1.1902 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9837 1.2828 -1.9867 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.2687 0.1673 -2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8760 -2.1664 -4.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0287 -0.9796 -4.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7409 0.2224 -4.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9032 1.4614 -4.6646 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5984 2.6097 -3.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1261 2.4805 -2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6437 -0.9340 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6437 -0.1634 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5763 1.1902 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8504 2.0282 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7727 -1.1657 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3052 -3.1862 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1081 -3.0733 -4.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3664 -0.9556 -5.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4778 3.5923 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7520 5.7666 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5434 5.9619 -4.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 3 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O
+ OpenBabel08191913463D
+
+ 29 30 0 0 1 0 0 0 0 0999 V2000
+ 0.9421 -0.0334 0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2130 -0.0334 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9730 -1.3374 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0585 -1.3668 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4266 -0.4532 2.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7906 0.6959 3.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8965 -2.5819 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6092 -3.6718 0.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1881 -3.8104 -0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.1897 -4.5743 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4241 -4.5130 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8342 0.6252 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6870 0.3809 4.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2364 -3.5325 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5915 -3.9533 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4514 -4.3120 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2165 -4.8982 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9339 -0.0350 0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1989 0.8044 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 2.1190 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1417 2.9543 2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8811 2.4963 2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3720 1.1216 2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7998 0.3024 1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3393 0.6606 3.6048 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.8155 -0.7189 3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8849 1.4213 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4389 2.8039 4.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4288 3.3266 3.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0382 3.5821 5.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0167 3.0461 6.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4511 1.7266 6.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9052 0.9176 5.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4239 -0.6175 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9539 -0.0350 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4484 2.4708 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5045 3.9572 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1397 -0.7039 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2009 -0.8386 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0033 -1.3988 3.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5889 -0.9232 4.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0851 4.3320 4.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7223 4.5920 5.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4667 3.6438 7.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2257 1.3394 6.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2528 -0.0870 5.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 29 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0616 0.0788 0.0015 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4316 0.0788 0.0015 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0447 -0.6401 0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1666 0.9406 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8265 2.2522 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6195 3.0656 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7271 2.5383 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1484 1.2072 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3349 0.3793 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7632 -0.9624 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9146 -1.4270 -1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7196 -0.6271 -2.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3264 0.6807 -2.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1719 1.5416 -3.7277 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.2078 1.0990 -4.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8023 2.8385 -3.9693 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9563 2.6611 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3542 4.0892 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2905 3.1451 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1691 -1.6114 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2178 -2.4327 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6132 -1.0176 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 14 16 1 0 0 0 0
+M CHG 4 1 -1 2 1 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9309 -0.0687 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4242 0.5923 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3064 -0.0617 -2.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7914 2.0354 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0345 3.1508 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9750 3.2423 -2.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7514 4.3771 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5414 5.4444 -1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5403 5.3748 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2472 4.2266 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3201 4.1232 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8491 1.5225 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0009 -0.0687 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8712 2.3474 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1485 2.4286 -3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5242 4.4387 -3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1546 6.3186 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1088 -0.3960 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6411 1.3810 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9222 4.5615 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8810 7.2872 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl
+ OpenBabel08191913463D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0221 -0.0701 -0.0678 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8021 -0.0701 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4836 -1.2671 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8752 -1.2804 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4823 -3.8086 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8694 -3.9114 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6371 -5.5173 -0.0777 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6652 -2.7606 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0838 -1.5251 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6925 -1.4103 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0463 -0.0829 -0.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5696 -0.0619 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8731 1.1470 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4906 1.1392 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5916 2.6754 -0.0565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4391 -2.9074 -0.0803 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9414 -2.1896 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8796 -4.6927 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6938 -0.6460 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4059 2.0749 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 22 1 0 0 0 0
+ 16 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O
+ OpenBabel08191913463D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0699 0.0570 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5965 0.4255 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1032 -0.5704 2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6232 1.2145 4.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8860 -1.1577 4.2430 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2720 -0.0989 3.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4174 0.9411 4.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2083 0.8811 5.8006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1189 1.4089 7.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5793 2.3307 4.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4735 0.4255 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1656 -0.6835 3.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6702 3.7834 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9632 0.7129 3.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC
+ OpenBabel08191913463D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0072 0.0346 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1914 4.9998 1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1875 8.0426 4.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0963 9.3051 3.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5938 7.4686 5.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0072 2.0149 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6505 0.4209 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6505 -0.9657 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5695 0.9066 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8572 0.5203 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1251 5.3238 3.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8082 8.0578 6.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1Cl)C(=O)O
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9067 -0.0281 -0.0223 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2767 -0.0281 -0.0223 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.1317 -4.0235 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7259 -2.4159 3.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 17 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc(c1NC1=NCCN1)Cl
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0051 2.1370 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4401 3.4160 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1096 -1.9838 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8888 2.6463 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4976 4.4894 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6640 5.3263 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9997 3.9380 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1261 2.7156 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1408 2.2668 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCCC#N
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0560 -0.0385 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3170 -0.0385 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8370 -0.0385 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3437 1.2648 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8370 1.4003 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4167 1.5127 3.2795 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1937 -0.8605 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1937 -0.1339 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4137 1.2648 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9870 2.0868 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 10 1 0 0 0 0
+ 5 6 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CN=N#N
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9038 0.0050 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1938 -0.7615 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8293 -1.4475 -1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3262 -0.7615 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8162 -1.2682 0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5092 -2.4415 0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2149 -3.5660 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9038 0.0050 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6828 0.2361 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6828 -1.3902 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 6 7 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=COCC(F)(F)F
+ OpenBabel08191913463D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9377 -0.0469 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2575 -0.9962 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1625 -0.9962 0.7604 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8725 -0.0053 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5053 1.3720 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1977 1.5678 0.4160 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1703 2.3000 -0.1223 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8266 1.4532 1.8480 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4027 0.6997 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7925 -1.7428 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6140 -0.0707 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9245 -0.1629 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0856 -0.0275 0.0438 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4556 -0.0275 0.0438 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0687 0.6791 -0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1906 -0.8747 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3408 -0.3412 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2194 -1.3104 2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8755 -2.5505 2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6945 -2.9963 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8435 -2.1384 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7171 -3.4055 3.2369 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9798 -2.8856 3.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9628 -1.8013 4.5865 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1047 -1.2940 5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3107 -1.8563 4.8831 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4006 -2.9805 4.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2095 -3.5133 3.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5816 -4.5647 2.7633 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8966 -4.6990 2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4043 -3.7591 3.6248 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5463 0.7087 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2330 -1.0184 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4293 -4.0281 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8925 -2.4919 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4249 -4.3595 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0717 -1.3525 4.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0476 -0.4275 5.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4664 -5.4637 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 7 10 1 0 0 0 0
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+ 11 16 2 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 19 2 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 27 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C[C@@H](C(=O)O)Cl
+ OpenBabel08191913463D
+
+ 14 13 0 0 1 0 0 0 0 0999 V2000
+ 0.9550 0.0850 -0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2450 1.0485 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8804 1.9107 -1.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2750 1.0485 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7817 -0.2842 -1.3185 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.2751 -1.4069 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1009 -2.1637 0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1210 -1.6102 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5617 -0.2842 -1.3185 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9550 0.0850 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6317 1.1962 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6317 1.8388 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4250 -0.4320 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4544 -2.3488 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)C(=O)/C=C/c1ccccc1
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0638 -0.9941 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1164 1.4255 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4017 2.5829 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1221 3.9213 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6883 4.9319 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2490 6.1986 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3336 6.3891 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7505 5.3304 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1657 4.0939 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1858 1.4573 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3324 2.5511 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9924 4.7695 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7603 7.0622 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8578 7.3219 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5437 5.4666 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5548 3.2626 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccccn1
+ OpenBabel08191913463D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ -2.0500 0.0260 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3060 0.0320 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3490 1.2270 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7040 1.1900 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3810 -0.0260 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6080 -1.1590 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2690 -1.1510 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1836 2.1550 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2587 2.1050 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4499 -0.0745 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1050 -2.1066 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9551 0.0891 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2451 0.8507 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7178 0.3409 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2004 -1.0780 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3070 -2.0913 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7398 -3.4067 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0079 -3.6262 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8772 -2.6190 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0868 -2.8570 0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4944 -1.3534 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3440 -0.4106 1.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4750 -5.0432 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2671 1.0580 2.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1883 0.5453 3.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8618 2.3170 2.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3977 2.9786 3.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1205 2.8858 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6923 2.1678 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7263 2.7313 0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5694 4.3121 2.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9551 0.0891 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3434 -0.8990 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9238 -5.4376 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3120 -5.6563 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5181 -5.0330 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1324 -4.3199 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0373 3.6656 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6103 4.3173 2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4072 4.9102 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0065 4.7130 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 30 1 0 0 0 0
+ 22 31 1 0 0 0 0
+ 22 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9755 -0.0706 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5022 0.3468 -1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8452 1.6313 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1760 2.0148 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5662 3.2927 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9686 3.7065 -1.7721 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6214 4.1874 -2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2804 3.8000 -2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0933 2.5109 -2.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4940 2.0867 -2.3348 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6449 4.6565 -3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8443 4.2495 -3.1509 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3655 5.9201 -3.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9402 6.4313 -3.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0115 5.5567 -2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2115 5.9627 -2.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2182 7.7412 -3.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2157 8.5363 -4.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0894 8.0407 -4.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3776 6.7372 -3.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6188 -1.0580 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6188 0.6022 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0455 -0.0706 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8970 1.3210 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2533 4.6500 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6569 3.0501 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1903 2.7368 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7697 1.1422 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2157 8.1218 -3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4285 9.5404 -4.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8708 8.6687 -4.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3777 6.3642 -3.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 29 1 0 0 0 0
+ 18 19 2 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O
+ OpenBabel08191913463D
+
+ 35 34 0 0 1 0 0 0 0 0999 V2000
+ 1.0234 -1.7577 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5167 -0.3616 -1.4499 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9901 0.0289 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7678 -0.8418 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1110 -0.4848 1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1897 -2.2007 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0033 -0.3616 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4933 0.9886 -1.1372 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3384 1.7058 -2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6810 2.0220 -1.4641 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.4798 2.8339 -0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6909 2.3549 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1649 1.1996 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4755 3.2240 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5548 2.7636 -2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1502 1.6001 0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5589 2.7263 0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9098 -1.1890 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8196 -2.3902 -2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1650 -2.3586 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3599 -0.6558 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3599 -1.0501 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8568 2.6169 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4900 1.0940 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1625 1.1109 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9940 4.1352 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4206 3.4466 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8604 2.7020 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7065 2.1518 -3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5000 2.9862 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0733 3.6747 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 18 1 0 0 0 0
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+ 15 33 1 0 0 0 0
+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2ccc3c4c2c(n1)ccc4ccc3
+ OpenBabel08191913463D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9022 0.0049 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1922 -1.0715 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0103 -1.6479 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7134 -2.5855 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9199 -3.1579 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6044 -4.1000 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1687 -4.5852 1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9605 -4.0079 2.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2837 -3.0766 1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0753 -2.5026 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3302 -5.5460 4.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3941 -6.0115 3.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1272 -4.3386 5.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0545 -5.9277 5.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7065 -5.9358 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[Si](N[Si](C)(C)C)(C)C
+ OpenBabel08191913463D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cnc(nc1Cl)Cl
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ 18 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3066 1.1955 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6553 1.6122 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5405 1.0967 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0428 0.3371 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7122 -0.0026 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 1.9107 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6863 1.4176 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9807 2.3998 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5906 1.2644 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6990 0.0024 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3579 -0.6570 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9627 -0.0688 -0.0622 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3327 -0.0688 -0.0622 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9458 0.4763 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0677 -0.7224 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7084 -0.5441 -2.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3424 -1.2721 -3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3483 -2.1751 -3.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7107 -2.3537 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0573 -1.6150 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6796 -3.2266 -1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3587 -3.9794 -2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0915 -3.8949 -3.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0456 -2.9619 -4.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8019 -4.6786 -4.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7667 -5.5358 -4.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0445 -5.6300 -2.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3429 -4.8539 -1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5149 -6.3612 -5.1289 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.3815 -7.1313 -4.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2439 -6.2700 -6.4687 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9419 0.1562 -2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0630 -1.1438 -4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3244 -1.7410 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5906 -4.6078 -5.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8017 -6.3035 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5609 -4.9303 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 21 1 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 7 13 1 0 0 0 0
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+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 17 26 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1
+ OpenBabel08191913463D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9079 -0.0390 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4346 1.2956 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3740 1.5982 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5332 0.7780 1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7992 3.0411 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0377 3.3945 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3698 4.8192 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4147 5.7483 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2520 5.3165 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0657 4.0377 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3649 3.6246 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5493 2.2938 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7554 1.8952 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7779 2.8254 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5857 4.1580 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3828 4.5559 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7217 7.1221 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9227 7.5332 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8620 6.6140 2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5958 5.2742 2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9691 10.3744 3.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6799 8.9637 3.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4155 8.4942 2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1264 7.0835 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9079 -0.0390 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1712 1.3832 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2271 1.3968 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0867 0.9746 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7231 2.6553 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4515 6.0359 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9070 0.8721 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7116 2.5160 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3715 4.8704 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2305 5.5793 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0125 7.8401 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1512 8.5782 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2446 11.0738 2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4045 8.2643 3.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6910 9.1936 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8509 6.3841 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 25 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 38 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9282 -0.0638 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4215 0.5690 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9282 1.9989 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2667 2.2242 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1620 1.1352 1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7520 3.6118 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9764 3.8721 1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7604 4.6851 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4215 4.3317 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0532 3.0020 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1648 2.7178 0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5237 5.3344 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8801 4.9980 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1393 6.6637 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1922 7.0051 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1336 6.0293 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4862 6.3811 1.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5699 8.3722 1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1070 7.6872 0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5715 0.4973 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5715 -1.0704 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9982 -0.0638 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6485 0.5690 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7782 0.0079 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8239 0.1959 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5594 5.7210 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1734 5.6659 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5226 8.6192 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8341 8.6479 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 28 1 0 0 0 0
+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N1CCNCC1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -1.4310 0.0650 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6530 1.2190 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7770 1.1640 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4310 -0.0650 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6530 -1.2190 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7770 -1.1640 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4708 0.0679 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6346 1.2012 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1130 2.1164 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7718 1.1732 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3143 2.0120 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4708 -0.0679 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6346 -1.2012 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1130 -2.1164 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3126 -2.0092 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7768 -1.1811 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2
+ OpenBabel08191913463D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9421 -0.0496 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2130 -0.0496 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9524 1.2261 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2930 1.2443 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0651 -0.0121 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3356 0.0209 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3595 -1.3065 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9537 -1.3275 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2717 -2.5426 -0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9743 -3.7340 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2223 -5.0549 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3645 -3.7300 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0740 -2.5106 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4194 -2.7906 -0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6279 -4.1615 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3777 -4.7998 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3029 -6.1913 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4654 -6.9403 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7038 -6.3076 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7862 -4.9313 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4120 2.1496 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8089 2.1817 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4844 -5.6104 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4839 -5.6184 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1691 -4.8657 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1599 -2.0891 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3501 -6.6781 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4119 -8.0090 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5993 -6.8932 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7439 -4.4542 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 8 1 0 0 0 0
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+ 19 29 1 0 0 0 0
+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)cccc2[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -3.5720 -0.7800 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1660 -0.2420 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9240 1.1540 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6520 1.6760 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4730 0.7970 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2440 -0.6060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0880 -1.0870 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3470 -1.4920 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6410 -1.0270 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8720 0.3660 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8240 1.2410 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1003 2.6847 0.0215 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.2584 3.0872 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0637 3.5804 0.0297 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.7395 -1.3807 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7101 -1.3763 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2655 0.0348 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7583 1.8238 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5059 2.7360 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2575 -2.1432 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1703 -2.5472 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4628 -1.7122 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8750 0.7382 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 14 1 0 0 0 0
+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1CCOCCOCCOCCOCC1
+ OpenBabel08191913463D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ -3.1070 -0.8410 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0770 -1.6580 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0230 -2.2080 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5120 3.1180 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 2.1330 0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3660 1.4890 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2670 0.5350 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6035 -1.0319 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5674 -2.4707 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3223 -1.4360 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5005 -2.5479 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3717 2.8729 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9162 4.1055 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7836 0.9015 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9734 2.2314 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2812 0.8642 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0103 0.4759 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCc1ccccc1OCC(CNC(C)C)O
+ OpenBabel08191913463D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
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+ -1.2607 1.3842 -2.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8826 1.9888 -3.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2949 -0.6156 -3.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5236 -2.0056 -2.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0494 -2.6592 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5375 -2.5227 -1.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1639 -1.0504 -1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9200 1.6884 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8743 3.0572 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7153 1.7934 -5.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3468 -0.5392 -4.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4932 -2.2112 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0937 -2.9707 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5213 -0.5580 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7882 -0.5266 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9843 1.5923 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6570 2.7248 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4762 1.2404 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6854 1.1327 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7798 2.6616 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1071 1.5291 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4780 -2.7576 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 18 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1
+ OpenBabel08191913463D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9982 0.0575 -0.0818 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC
+ OpenBabel08191913463D
+
+ 50 50 0 0 1 0 0 0 0 0999 V2000
+ 1.0266 -0.0823 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5199 -0.2897 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3363 4.6720 4.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1396 -1.7520 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9488 -2.7640 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2318 -1.2508 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5699 1.1612 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9966 0.4360 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7766 -1.1865 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7766 -1.6671 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC/C=C(/CCC=C(C)C)\C
+ OpenBabel08191913463D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)[N+](=O)[O-])Cl
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 3.1060 0.0140 -0.0200 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3710 -0.0080 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6860 1.1920 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6990 1.2000 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3620 -0.0060 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6970 -1.2230 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6960 -1.2300 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4498 -2.4854 -0.0138 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1-c1ccccc1C2
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ -2.6240 -2.1458 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2067 -3.5651 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6620 -1.9571 3.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6748 -0.8342 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C
+ OpenBabel08191913463D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
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+ 22 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCCNP(=O)(N(CCCl)CCCl)O
+ OpenBabel08191913463D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(Cl)(Cl)Cl
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCNc1snc2c1cccc2
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNc1ccccc1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0594 0.0123 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3303 0.0123 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC
+ OpenBabel08191913463D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+ 0.8896 -2.9518 2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8896 -1.2446 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7281 -0.5841 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3419 0.5355 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8184 -0.0850 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4377 -1.5510 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5180 1.8158 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4132 4.7861 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3497 5.9849 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0511 3.6679 -4.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4824 2.1952 -3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4077 7.0381 -3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0848 5.7809 -4.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1507 6.6353 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8550 7.0396 -3.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8278 5.3781 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 25 1 0 0 0 0
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+ 3 27 1 0 0 0 0
+ 3 28 1 0 0 0 0
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+ 6 7 1 0 0 0 0
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+ 16 37 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C1=CC(=O)C(=CC1=O)C)C
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0587 0.0526 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5520 1.3423 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3878 1.1073 1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8695 2.0841 2.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7782 1.8394 3.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1285 2.7712 4.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2473 0.4201 3.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7309 -0.5339 3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7691 -0.2832 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2951 -1.2258 1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2673 0.1088 5.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2285 2.0890 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7020 -0.0204 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7020 -0.7822 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1287 0.0526 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3925 1.9055 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5821 3.0917 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0279 -1.5443 3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1289 -0.3465 4.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8361 -0.5615 5.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5548 1.0154 5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5882 3.0135 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4106 2.2872 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0573 1.4921 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1OC(=O)C(=C1Cl)Cl
+ OpenBabel08191913463D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9431 -0.0807 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4698 -0.4718 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4444 -0.0162 2.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3103 -1.2844 2.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4965 -1.3549 3.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4343 -2.4204 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4307 -1.9784 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8196 -3.0133 0.6510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7318 -4.1378 2.4500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9431 -0.0807 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4990 -0.0308 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 6 7 2 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2c(c1)cccn2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0809 0.0575 0.0122 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4109 0.0575 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0476 1.2099 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3747 1.2697 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0914 0.0794 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3691 -1.1295 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0498 -1.0988 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0944 -2.3145 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4211 -2.2368 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1068 -1.0624 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4588 0.0531 0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4831 2.1178 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8803 2.2116 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4953 -2.0128 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6780 -3.2234 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8735 -3.0600 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1767 -1.0654 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=Cc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9889 0.0902 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3087 1.1619 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2113 1.1619 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8908 1.5840 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2698 1.8176 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9569 1.3569 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2274 0.8909 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8627 0.7573 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4268 1.3456 -0.3277 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -6.0481 1.7717 -1.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1025 0.8589 0.7602 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.4539 -0.7528 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0589 0.0902 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8437 2.0049 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4159 1.7209 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7924 2.4088 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7266 0.6265 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3198 0.3233 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1occ(c1c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9740 -0.0912 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9167 2.1539 -4.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9228 1.7595 -3.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1040 1.2462 -2.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7891 0.1145 -3.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0418 -0.0590 -2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4051 0.5433 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6470 1.6129 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4781 1.9244 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1045 2.1434 -5.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0497 1.3719 -7.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0696 1.6644 -7.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1808 2.3193 -7.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1972 3.0065 -6.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4058 -0.5666 -3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7437 -0.7246 -3.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2473 0.2122 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9687 2.2159 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8638 2.7208 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3037 0.6227 -7.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9310 1.3318 -9.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0231 2.3126 -8.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0178 3.6568 -6.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2422 3.3642 -4.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN=[N+](C)[O-]
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9672 0.0591 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4772 0.2134 1.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7842 -0.6468 2.1874 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.6293 -1.7959 1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3275 -0.5030 3.4710 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6105 0.8711 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6105 -0.8653 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0372 0.0591 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5210 -1.7791 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0943 -2.7035 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8878 -1.7417 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 3 1 5 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)OCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9734 0.0718 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4667 0.0870 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9733 1.3356 2.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1475 2.1772 2.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9093 5.1206 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3401 3.9524 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2188 7.5293 0.2956 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.8157 8.5727 0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2420 7.5057 -0.6648 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6167 0.9400 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6167 -0.8072 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6033 0.0870 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8234 -0.7813 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4861 2.7388 3.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9128 2.7281 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9955 5.1100 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8255 7.2261 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0593 5.1041 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8686 3.0270 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 15 1 0 0 0 0
+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0850 0.0349 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5783 -0.7358 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0850 -0.0748 2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5783 1.3569 2.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7696 1.6407 2.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2195 2.9407 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3408 3.9855 2.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9972 3.7407 2.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4525 2.4480 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7668 2.2689 2.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9349 4.8635 2.3598 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.2619 4.6214 2.1203 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.6435 3.2107 3.1448 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.4292 2.2795 3.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0929 4.5028 3.2187 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5783 -0.8455 3.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7283 1.0428 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6943 4.9932 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 11 1 13 -1 14 1 16 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl
+ OpenBabel08191913463D
+
+ 80 81 0 0 1 0 0 0 0 0999 V2000
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+ 40 80 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1C2C1c1cscc1-c1c2csc1
+ OpenBabel08191913463D
+
+ 19 22 0 0 0 0 0 0 0 0999 V2000
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+ 2.4757 3.6713 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8878 4.7681 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1617 -1.5104 -2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9695 2.5608 -3.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C
+ OpenBabel08191913463D
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+ -1.4092 -1.1886 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4092 -2.3909 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4092 -0.6917 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2nccc1
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9290 -0.0493 -0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4556 1.1224 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8454 1.1042 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3196 2.1597 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5606 3.2469 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2176 2.1882 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0601 4.4417 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3448 4.4862 -1.9364 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7739 5.6201 -2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9466 6.7326 -2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7583 5.6528 -2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3030 7.6109 -3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0609 7.5837 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2)c2cnccc2cc1
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ -3.5410 0.6920 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5420 -0.6900 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3730 -1.3890 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2040 -0.6990 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2030 0.6980 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3720 1.3900 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 1.3750 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5591 -3.5217 0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7628 -1.4061 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5420 -0.6900 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5410 0.6930 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3720 1.3900 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4477 1.2252 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4500 -1.2221 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3746 -2.4590 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3736 2.4600 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 2.3724 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0001 -2.3762 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4746 -3.3672 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6427 -3.3535 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7661 -2.4761 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4476 1.2265 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3733 2.4600 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1C(=O)c1c(C2)cccc1O
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ -1.0503 3.5380 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4442 2.5993 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7494 1.3882 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1171 0.4727 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4515 -0.6075 1.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1521 0.6423 2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9296 1.8121 2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5928 2.8632 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9998 1.9765 3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2981 0.9940 4.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5334 -0.1769 4.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4648 -0.3512 3.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6947 -1.5433 3.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5779 4.4642 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3046 3.7110 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4526 3.0170 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5857 2.8714 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1184 1.1198 4.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7721 -0.9432 4.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9205 -2.2582 4.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 26 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2c1c(N)ccc2
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0331 0.0938 -0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2981 -0.8761 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5881 -1.1694 2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0414 -2.1306 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9930 -2.8534 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3442 -2.6261 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6948 -1.6103 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0511 -1.3750 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2062 -0.5131 -1.9637 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1295 -1.9047 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9350 -2.7079 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3403 -3.3500 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5231 0.7667 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3500 -0.6128 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2263 -2.3329 3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4799 -3.6252 2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6396 -0.0950 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4656 -0.3332 -2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3899 -1.7144 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9713 -2.8419 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6373 -4.3261 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1cccn1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9137 0.0483 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4070 0.9197 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3237 0.4158 -2.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0342 3.3857 -1.4588 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4222 3.2603 -1.7312 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.0947 4.2595 -1.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0098 2.0227 -1.7377 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5570 -0.9520 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5570 0.4351 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9837 0.0483 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8997 2.3868 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6454 4.9899 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1970 5.4614 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+SCc1ccccc1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9452 -0.0833 -0.0069 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3418 0.7326 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8485 2.1652 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1949 2.3963 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5122 3.7559 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7294 4.7714 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4260 4.4697 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3052 -0.0833 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7282 0.7326 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9284 1.6173 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4519 3.9765 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2811 5.2613 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9960 2.9517 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8724 2.4853 0.0303 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -4.0365 -0.6054 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4296 -0.5969 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1410 0.0120 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0547 0.6156 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3933 1.2041 -2.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6106 0.0327 0.0555 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -3.4937 -1.0795 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9562 -1.0581 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3734 1.2055 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9128 1.6479 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 8 1 10 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br
+ OpenBabel08191913463D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+ 3.0236 1.9495 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 28 1 0 0 0 0
+ 29 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)C
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0708 -0.0166 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5641 -0.6460 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9098 -0.0046 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1748 1.0491 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4842 1.4727 -1.9162 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1546 2.5271 -2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1380 3.1952 -1.8451 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5089 2.8094 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8399 1.7100 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3839 1.5632 1.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3215 2.4860 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4100 3.2419 0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3372 4.3673 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7685 3.8691 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6438 4.0096 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8920 3.5785 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3443 2.9959 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5236 2.8223 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2112 3.2678 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0786 5.4189 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0449 5.6415 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8056 6.4408 3.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6400 7.0475 3.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6275 6.8704 2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8461 6.0441 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3998 -0.7357 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9298 -0.0046 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1281 2.8363 -3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9228 2.6011 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1865 4.7969 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3097 4.4721 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5510 3.7045 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3578 2.6549 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8954 2.3503 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5548 3.1503 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9978 5.1627 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5740 6.5999 3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4794 7.6831 4.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6867 7.3641 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0811 5.8924 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 36 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9596 -0.0615 -0.0677 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9196 -0.0615 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5998 -0.2338 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1198 -0.2338 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8436 -0.9640 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2159 -0.7178 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9107 -1.2216 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9107 -1.2216 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9107 -1.2216 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9107 -1.2216 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9107 -1.2216 1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9107 -1.2216 1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8721 -0.0443 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1117 0.1860 -0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2140 0.4276 -2.1222 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7985 0.4508 -2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1844 1.1132 -3.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4546 0.0741 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0648 -0.3694 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3470 -1.6937 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7515 0.7526 -2.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913463D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2180 -1.1910 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5910 -1.2060 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3470 -0.0150 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6060 1.1960 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2330 1.2040 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8629 -0.0272 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4875 -1.1329 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5811 1.1968 0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9474 1.1857 0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6699 -0.0932 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9373 -0.1034 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9010 -1.4034 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2363 -2.4108 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6720 -3.6685 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6497 -3.8451 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3250 -2.7886 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9262 -1.5641 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6404 2.3666 0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0305 2.0959 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2992 1.3006 1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5158 -0.0656 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3054 -0.7439 2.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2664 -0.1591 4.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1194 1.2003 4.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1825 1.9196 2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1003 -2.1467 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1317 2.1279 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2887 2.1378 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8651 -2.2523 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1035 -4.5369 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1048 -4.7655 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5922 -2.9173 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6060 -0.7325 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3477 1.5295 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5718 3.0182 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8151 -0.5629 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1684 -1.8045 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3457 -0.7189 4.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9527 1.7113 5.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1372 2.9881 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 26 42 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 43 1 0 0 0 0
+ 28 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1C=CC(C1)n1cnc2c1nc(N)nc2O
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9271 -0.0336 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4538 0.5275 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9605 1.9546 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4355 3.3084 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8058 4.2877 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7021 3.7859 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5829 2.2496 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3151 4.2847 1.4737 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9024 3.9427 2.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3839 4.6990 3.6791 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4507 5.5472 3.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4362 5.2446 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4773 6.0094 0.8279 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2605 6.9701 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1882 7.7800 0.6397 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1750 7.1740 2.8155 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3661 6.5025 3.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3500 6.7912 4.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9271 -0.0336 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8105 -0.0543 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6162 0.5275 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3463 1.7528 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1793 3.4687 -2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5089 5.3090 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7126 4.1105 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5434 1.7870 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9493 1.8589 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6522 3.1911 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2531 7.6328 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7669 8.4891 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9514 7.4989 5.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 15 30 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C
+ OpenBabel08191913463D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9070 0.0353 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4337 0.8667 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7767 0.5750 2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5074 -0.4302 2.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2700 1.4651 3.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0020 1.8015 3.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8752 1.1535 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1915 1.4843 2.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0647 0.8363 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9210 3.0102 4.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5443 2.6839 4.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8105 3.2625 5.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5559 2.9356 5.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0798 2.0006 4.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4483 1.6271 4.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3219 3.5370 6.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7718 4.2244 7.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5969 4.3504 7.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3268 4.1930 6.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6333 1.9103 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2300 -0.1349 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5503 0.4068 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5503 -0.9627 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9770 0.0353 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4546 0.4370 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6120 2.2007 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8129 0.9534 3.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3870 3.4417 6.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3869 4.6929 7.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0906 4.5594 8.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2154 4.7521 5.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8313 2.4389 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2480 1.4541 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2209 2.5940 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4280 0.3936 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8297 -0.8910 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8447 -0.5911 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OC(C)(C)C
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0422 -0.0845 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3620 -1.0359 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1580 -1.0359 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7935 -1.9246 -1.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8680 -0.0429 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2880 -0.0429 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7947 0.1107 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7947 -1.3535 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7947 1.1143 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5072 0.6637 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1122 -0.0845 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8970 -1.7841 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4381 -0.7039 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8647 0.1107 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4380 1.0333 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4380 -1.4616 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8647 -1.3535 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4380 -2.1681 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4380 1.0063 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4380 2.0370 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8647 1.1143 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1
+ OpenBabel08191913463D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 2.7700 2.2620 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5280 0.9410 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1500 0.4110 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0360 1.3130 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1530 2.5370 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4200 0.7620 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5490 1.6110 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8260 1.0550 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0000 -0.3450 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9180 -1.2370 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6110 -0.7120 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3990 -1.6140 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5320 -2.8390 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3940 0.6490 -0.0603 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2241 -3.6049 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3650 -2.2018 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5239 -2.0927 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0659 -2.4971 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4664 -3.8984 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4240 2.6737 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6829 1.6955 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9941 -0.7407 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0818 -2.2944 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8828 -5.0136 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5341 -4.2878 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4005 -1.5202 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7178 -1.9621 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8690 -1.0802 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3165 -2.7393 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3136 -1.8076 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9057 -2.4772 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0841 -4.0973 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2284 -4.6014 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 46 1 0 0 0 0
+ 28 47 1 0 0 0 0
+ 28 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1
+ OpenBabel08191913463D
+
+ 44 46 0 0 1 0 0 0 0 0999 V2000
+ 0.9158 -0.0245 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4091 -0.0949 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9158 1.1095 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4091 2.3842 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1109 2.3842 1.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.6334 1.4928 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3665 0.2793 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0761 2.3514 -0.5109 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9710 3.5794 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6496 3.7298 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4460 4.7483 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1659 4.6861 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3716 4.8459 -1.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5123 5.7938 -2.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4393 6.5697 -3.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1989 6.4476 -2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0915 5.4784 -1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6285 7.4626 -4.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6233 1.8797 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9716 2.1505 -2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7112 1.7927 -4.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7396 0.9642 -4.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2967 0.6829 -2.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7040 1.1088 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5591 0.8729 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5591 -0.8723 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9858 -0.0245 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6609 -0.0949 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7658 -0.9923 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5591 1.0599 3.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9858 1.1095 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7658 3.2321 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7658 2.4338 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3993 2.0958 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2051 4.2336 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4576 5.9240 -3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3701 7.0735 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1601 5.3504 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5189 7.5279 -4.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9972 2.5902 -3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4169 2.2235 -5.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1165 0.5360 -5.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2074 0.1231 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1169 0.8166 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O
+ OpenBabel08191913463D
+
+ 24 23 0 0 1 0 0 0 0 0999 V2000
+ 6.4983 1.8758 0.1096 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4341 3.4683 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0264 3.2918 -0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0859 4.2572 0.6825 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5138 4.3718 2.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9656 4.8175 2.1983 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8739 3.6116 2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2867 3.6533 3.3795 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2218 5.4227 3.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6678 5.2939 2.8077 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1831 5.5292 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5938 1.9587 0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3929 3.6028 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8858 4.3270 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0235 3.4923 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0739 3.9129 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4405 3.4133 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1553 5.5242 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3008 2.7145 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3149 3.6369 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0446 4.7623 4.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7363 6.1897 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1289 5.8510 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5966 1.7713 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1nc2c(nc1CC)ccc(c2C)NC
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9209 -0.0497 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4142 -0.2209 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9209 -1.5386 -2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6622 -1.5939 -3.1226 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9907 -2.8429 -3.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5148 -3.9858 -2.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7847 -3.8411 -1.8750 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4990 -2.6327 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3444 -2.5013 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6980 -3.1545 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8424 -5.2300 -3.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1835 -5.2382 -4.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8529 -4.1422 -5.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7528 -2.9878 -4.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4927 -1.7860 -5.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6844 -4.2746 -6.5647 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4009 -3.1058 -7.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5642 -0.8569 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5642 0.8779 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6558 -0.2209 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1526 -2.9848 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4824 -1.4655 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5601 -4.1902 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2917 -3.0619 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1951 -2.6710 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8372 -6.1208 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9304 -6.0651 -5.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1760 -1.4112 -4.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7643 -5.1774 -7.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C(Br)(C)C)NCc1ccccc1
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9652 -0.0146 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2361 -0.0146 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9961 0.8567 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1230 -0.2741 2.2164 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8700 1.8403 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0084 1.6214 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9711 -0.8572 -0.8617 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2361 -1.6998 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6033 -1.2971 -3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0473 -2.2457 -4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5276 -1.6988 -5.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2702 -0.4746 -5.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7691 0.3967 -4.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3992 -0.0371 -3.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2549 2.4577 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4050 2.4537 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5653 1.3020 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3932 2.2388 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3932 0.9290 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5434 2.2348 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0287 -3.2969 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=O)OC
+ OpenBabel08191913463D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9273 0.0441 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)NO
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
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+ 5 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C
+ OpenBabel08191913463D
+
+ 72 72 0 0 0 0 0 0 0 0999 V2000
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+ 30 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1n(C)cnc1c1ccccc1
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ccc2c(c1)c1cc(O)ccc1cc2
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc2c(c1)oc(=O)cc2C)CC
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ -2.6836 -6.4456 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5368 -7.6803 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7417 -0.5055 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4783 -0.7114 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4405 -6.1982 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1501 -2.3845 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4109 -7.1317 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6045 -8.1554 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5609 -7.4112 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3405 -8.3541 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4457 2.4838 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6769 1.1699 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3647 0.0960 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4228 -1.2327 -0.4898 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2852 -0.3280 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7704 0.9200 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4442 -0.8438 1.4351 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.8489 -1.9822 1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4767 0.0099 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9349 3.3665 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5655 0.0871 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1597 1.6333 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 18 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ 5.0432 2.4649 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3982 -1.2865 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9950 -1.2165 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2615 -2.3961 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8423 -2.3507 0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9192 -3.6217 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3173 -3.6757 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0478 -2.5221 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9778 -4.9327 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7840 4.5789 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1121 2.5132 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3149 -3.2004 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1170 -2.5652 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9770 -4.9725 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6362 -5.7088 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 26 1 0 0 0 0
+ 19 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(Cl)cc(c1)Cl
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9190 0.0133 -0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2090 -1.0486 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7950 -1.6397 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4513 -2.6902 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7441 -3.4152 -0.6958 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1697 -3.2142 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1771 -2.6737 2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5267 -1.5686 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1940 -3.3863 3.8539 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9190 0.0133 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0456 -1.2444 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7170 -4.0667 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2975 -1.1270 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1c2ccccc2cc2c1cccc2
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9757 -0.0903 0.0355 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1027 -5.1125 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7474 -4.8230 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1634 -3.4785 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2447 -1.8231 -3.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9387 -0.7986 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3439 0.5410 -2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0046 0.8368 -3.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3050 -0.1714 -4.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9443 -1.4653 -4.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1124 0.8754 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1124 -0.3204 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8752 -2.0401 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2626 -4.3368 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O
+ OpenBabel08191913463D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 0.9825 -0.0983 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4758 -0.2911 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3063 0.6601 2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1654 1.8876 1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1887 -1.5910 3.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3372 -0.2233 3.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1707 0.2543 5.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5535 -0.5722 6.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6968 1.6227 5.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9156 1.9778 5.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6630 0.5244 3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCBr
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0425 0.0636 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5358 1.3676 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0425 1.5049 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5358 0.3381 -2.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4242 0.3381 -2.9173 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6858 -0.7577 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6858 -0.0330 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1125 0.0636 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5342 1.3676 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8925 2.1889 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6858 2.4228 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1125 1.5049 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8925 0.4348 -3.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8925 -0.5798 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)c(cc1C)C
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 2.5470 -1.4230 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2330 -0.7010 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0080 -1.3990 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2210 -0.7110 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5350 -1.4390 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2190 0.6730 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0070 1.3360 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1061 -1.1801 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0767 -1.1612 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3580 -2.4942 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0120 2.4056 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5091 2.1199 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3168 0.8292 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4860 2.0845 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5477 2.1234 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3334 0.8300 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ -2.4230 -0.9750 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -0.3450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0180 1.7640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2110 1.0940 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0251 3.2340 -0.0067 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.9606 3.3829 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4501 -1.9946 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2924 -0.4419 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0110 -2.0975 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3034 -0.4168 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1243 1.6505 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0908 1.2430 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4351 1.9994 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7985 3.8017 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1805 4.0043 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9957 2.9496 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9512 0.0689 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)[Se]c1ccc(cc1)OC
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9421 0.0568 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4687 -1.2326 0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3
+ OpenBabel08191913463D
+
+ 22 25 0 0 1 0 0 0 0 0999 V2000
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+ -2.4496 2.2103 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 6 15 1 17 -1 18 1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
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+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1
+ OpenBabel08191913463D
+
+ 39 41 0 0 1 0 0 0 0 0999 V2000
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+ 24 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cccs1
+ OpenBabel08191913463D
+
+ 9 9 0 0 0 0 0 0 0 0999 V2000
+ 0.0980 1.2320 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3670 0.7010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1120 -1.2230 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1020 -0.0040 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1166 2.2802 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(F)(F)F
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+ 0.5335 -1.2464 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7965 -1.2464 -0.5785 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOB(OCCCC)OCCCC
+ OpenBabel08191913463D
+
+ 43 42 0 0 0 0 0 0 0 0999 V2000
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+ 16 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCCCCCCCCCC(=O)OCCO1
+ OpenBabel08191913463D
+
+ 45 45 0 0 0 0 0 0 0 0999 V2000
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+ 18 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)NC(=N)N(N=O)CCC
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC=O
+ OpenBabel08191913463D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
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+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O
+ OpenBabel08191913463D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CBr
+ OpenBabel08191913463D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9236 0.0483 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2703 -0.5755 -1.6966 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21
+ OpenBabel08191913463D
+
+ 72 76 0 0 0 0 0 0 0 0999 V2000
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+ 33 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O
+ OpenBabel08191913463D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC=O
+ OpenBabel08191913463D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0509 0.0490 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC
+ OpenBabel08191913463D
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 1.0803 -0.0273 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3014 3.7286 4.6384 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4987 3.8559 5.9347 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -3.5720 -0.7800 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.1770 0.0010 -0.0110 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -0.1690 1.1750 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+ -0.4280 -0.1630 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+n1ccc2c(c1)cc1c(c2)c2ccccc2cc1
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClNc1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1
+ OpenBabel08191913463D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c2c1c1ccccc1[nH]2)C
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ 15 27 1 0 0 0 0
+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2ncccc2c2c1n(C)cn2
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9693 0.0631 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4627 0.2356 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3819 1.4306 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0352 1.6935 3.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0861 3.0199 3.7181 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5092 3.2947 4.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8900 2.2688 5.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8475 0.9592 5.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4235 0.6590 4.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3674 -0.7289 3.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0963 -0.9371 2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0638 -2.2971 2.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4410 -2.9829 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3745 -2.8852 3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6305 -1.9117 4.1580 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6127 0.8697 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6127 -0.8649 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0393 0.0631 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6639 2.2583 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5459 4.3089 5.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2177 2.4988 6.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1393 0.1730 6.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2464 -3.6595 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3995 -3.5281 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7507 -2.2602 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5076 -3.9386 3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
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+ 2 11 2 0 0 0 0
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+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3
+ OpenBabel08191913463D
+
+ 50 52 0 0 1 0 0 0 0 0999 V2000
+ 1.0772 -0.0096 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5705 0.5337 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2116 -0.2417 -2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7823 0.1892 -3.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2339 0.4323 -3.3851 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.6756 -0.4585 -2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0187 0.0801 -4.4435 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.6562 1.0025 -5.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7462 -1.3870 -4.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2512 -2.1808 -3.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5135 0.2379 -4.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1761 1.2920 -4.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0760 -1.0570 -3.8583 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2459 -1.1411 -2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4914 -2.4638 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6056 -2.5071 -2.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3547 -3.6566 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6218 -0.5843 -4.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8004 -1.9199 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3008 -0.8431 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0803 -0.5211 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6648 -1.7119 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6931 -3.9149 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0695 -4.6568 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3274 -3.9520 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6699 -2.6453 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0534 -4.2108 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1610 -5.2674 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7682 -3.7089 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CNc1snc2c1cccc2)C
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -3.7585 -4.1592 5.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3732 -0.8573 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3732 -2.4885 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3732 -1.1306 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.7109 -1.5943 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6442 -5.6220 4.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8060 -5.0649 5.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3268 -3.0430 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1164 -4.2241 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9649 -1.5351 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2511 -5.6144 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3278 -6.3958 4.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8428 -5.4089 6.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2756 -3.6378 5.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0053 -0.0959 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0657 -0.0473 0.0587 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0257 -0.0473 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+ 10.3581 -1.7612 4.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)c2c(c1)ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1N)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -0.1701 0.8135 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(O)C)O
+ OpenBabel08191913463D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9662 -0.0394 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4595 -0.3883 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8162 -1.3585 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8262 2.1580 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8162 -0.6782 4.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6105 0.2920 3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2938 0.5184 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O
+ OpenBabel08191913463D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ -0.0388 1.8114 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 20 1 0 0 0 0
+ 20 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 70 74 0 0 0 0 0 0 0 0999 V2000
+ -2.4230 -0.9750 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -0.3450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.0870 2.2475 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+]1(C)CCC(=CC1)c1ccccc1
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9792 -0.0689 0.0694 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.0617 -0.0717 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8252 -1.7647 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3082 -1.0549 -4.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1161 -1.6933 -6.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8574 0.6850 -4.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C
+ OpenBabel08191913463D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0192 -0.0709 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5125 -1.3169 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2181 -2.1492 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7979 1.4348 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3756 1.1511 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8199 -0.6665 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2636 2.9535 -3.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2
+ OpenBabel08191913463D
+
+ 55 61 0 0 1 0 0 0 0 0999 V2000
+ 1.0760 -0.0002 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6027 1.1897 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1112 3.3183 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5962 1.6907 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1c(C)cc2c(c1N)cccn2
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0295 -0.0881 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3056 -0.5052 -2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2750 -1.1264 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0505 -2.0162 -2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8195 -2.2852 -3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7697 -1.6004 -4.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0479 -0.7299 -3.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5419 -1.8812 -5.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0303 -3.1308 -5.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2008 -3.5935 -5.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5743 -3.1838 -4.1803 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5035 -0.4390 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3930 -1.7122 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8039 -0.0858 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8346 -2.5143 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0321 -1.1991 -6.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5092 -3.6943 -6.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8066 -4.2925 -5.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nncc2c1cccc2
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O
+ OpenBabel08191913463D
+
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+ 52124 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)C(=O)O)O
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 2.5700 0.0190 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8290 -0.0160 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9950 2.4939 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9177 3.3540 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8295 -0.7928 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1C[C@H](C)C(=O)NC1=O
+ OpenBabel08191913463D
+
+ 18 18 0 0 1 0 0 0 0 0999 V2000
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ 6.5398 -4.0847 6.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2880 -5.5043 4.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9096 -1.7039 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1247 -3.8928 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6271 -5.9068 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7296 -7.0250 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0404 -6.8566 3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 34 1 0 0 0 0
+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C
+ OpenBabel08191913463D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9343 0.0673 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4276 0.7597 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9343 0.0192 -2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3502 -0.1168 -2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2861 0.4488 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7021 0.3128 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5861 0.8471 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8627 0.7670 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0016 -0.5464 -3.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4463 1.4397 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9442 1.6062 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4705 1.9624 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2982 1.5687 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6393 1.9697 0.5076 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8737 2.7333 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2087 -0.4276 -3.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0924 0.7597 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5776 -0.9413 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5776 0.5886 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0043 0.0673 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7843 1.7683 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7069 -0.6381 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0536 -0.4454 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3951 0.6453 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3670 2.0811 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1248 2.2094 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5993 2.5633 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8450 3.1613 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8521 -1.4363 -3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8521 0.0597 -4.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2787 -0.4276 -3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4491 1.2809 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4491 1.2470 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4491 -0.2490 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9383 -0.0681 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4650 -0.0040 -1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8080 1.1017 -2.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1184 1.8483 -2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4594 2.8070 -3.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7047 3.2385 -3.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5547 2.4949 -2.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0856 1.4598 -2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1528 4.4529 -4.3062 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.3623 5.0950 -4.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4537 4.8673 -4.1925 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5817 -0.9649 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5817 0.7804 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0083 -0.0681 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1753 1.7125 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1553 3.2104 -4.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6002 2.7224 -2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7558 0.9375 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1
+ OpenBabel08191913463D
+
+ 33 38 0 0 1 0 0 0 0 0999 V2000
+ 4.3010 -1.3740 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6900 -0.0520 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7780 0.9510 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2391 2.3819 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8546 3.1201 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4360 1.6640 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4020 0.6590 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9890 -0.7400 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9900 -1.7270 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6290 -1.0690 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3340 -0.0840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0860 1.3290 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9030 2.3280 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2200 2.0030 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6640 0.6940 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7610 -0.3540 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3070 -1.6740 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5530 -1.9890 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4130 -0.9730 0.5320 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.1440 0.4100 -0.0630 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -5.7827 -1.3075 0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0519 -2.1317 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7318 0.1802 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5195 3.1700 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1119 3.8899 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7193 -2.7509 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3319 -2.0842 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6108 3.3544 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9423 2.7822 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7035 -2.3804 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9422 -2.9608 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1773 -0.9659 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4854 0.4348 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 6 0 0 0
+ 20 21 1 0 0 0 0
+ 20 33 1 6 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCCc2c1ccc1c2ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9663 -0.0904 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2372 -0.0904 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9972 -0.8231 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6300 -0.2358 2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1356 -0.3904 2.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7684 -1.8651 2.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7453 -2.8146 2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1309 -4.5803 2.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8922 -3.6324 2.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5748 -2.2549 2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6089 -1.2935 2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9043 -1.6585 2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2862 -3.0198 2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2998 -4.0290 2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6783 -5.3728 2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0124 -5.7007 2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9827 -4.7069 2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6368 -3.3868 2.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7387 -1.8613 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0492 -0.7143 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1650 -0.7516 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8885 0.8023 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8771 0.0231 3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6006 0.1254 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2125 -4.8947 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1014 -5.6246 2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3584 -0.2534 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6589 -0.9017 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9365 -6.1424 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3056 -6.7297 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0141 -4.9809 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3943 -2.6331 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc(c1)N
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -2.4230 -0.9750 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -0.3450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2110 1.0940 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 1.7640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1930 1.0990 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2750 -0.3330 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0070 -1.0280 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4370 -0.9550 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4501 -1.9946 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2924 -0.4419 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1243 1.6505 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0231 2.8340 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0977 1.6699 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0110 -2.0975 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4697 -1.9744 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3034 -0.4168 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCN(CC1)N=O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9769 -0.0616 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2030 -0.0616 0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9130 -0.7869 -0.9178 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0972 -1.6335 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8588 -3.0429 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5210 -3.0185 -2.6623 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3368 -2.1719 -2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5752 -0.7625 -2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2235 -3.7010 -3.6904 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8496 -3.6081 -4.8544 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9067 -1.2089 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3322 -1.6737 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0454 -3.4762 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7454 -3.6246 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5273 -2.5965 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1018 -2.1316 -3.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6839 -0.1867 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3828 -0.3224 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 8 18 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[N+](Cc1ccccc1)(C)C
+ OpenBabel08191913463D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0374 0.0642 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5474 -0.3043 1.4029 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0374 0.6685 2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5308 2.0554 2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4228 3.1061 2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8212 4.3839 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3732 4.6162 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1823 3.5280 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7043 2.2541 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9226 -0.3043 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0374 -1.6456 1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6808 1.0405 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6808 -0.6438 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1074 0.0642 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6808 0.4002 3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1074 0.6685 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4717 2.9643 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3723 5.2200 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6907 5.6031 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2025 3.6704 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3331 1.4146 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2792 -1.0124 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2792 -0.5726 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2792 0.6720 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C=Nc1cccc2c1cccc2N=C=O
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCS
+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+S1CCSCC1
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913463D
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C
+ OpenBabel08191913463D
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+ 51 54 0 0 1 0 0 0 0 0999 V2000
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+ 23 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1C)Cc1ccc(c(c1)C)N
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC(Cl)(Cl)Cl
+ OpenBabel08191913463D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC/C=C\CCCCCCOC(=O)C
+ OpenBabel08191913463D
+
+ 48 47 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)cccc2S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O
+ OpenBabel08191913463D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
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+ 23 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC
+ OpenBabel08191913463D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9401 0.0410 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4334 -1.3419 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0318 -1.9815 2.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6063 -2.0471 5.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6944 -2.7618 4.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8857 -3.1969 3.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0751 -2.7638 2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6488 -3.0729 5.9918 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6397 -4.0750 6.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1586 -5.3547 6.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2881 -5.4461 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0089 -3.1097 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6007 -4.8226 9.7284 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.6366 -1.3419 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3008 -1.9074 6.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6779 -3.8845 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2865 -3.0597 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.3625 -2.5010 9.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5062 -2.1655 7.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0497 -2.8582 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)cccn2
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ -3.4170 -0.5980 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1330 -0.1930 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 1.1680 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5300 1.6270 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5190 0.7150 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -0.6660 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0890 -1.1290 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6377 -1.5938 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6470 1.8751 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3281 2.6777 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2993 -2.1781 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4529 -1.6767 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8135 0.7516 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=S)c1ccccc1
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0623 -0.0779 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3523 -0.9623 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1622 -1.9713 -1.8212 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1677 -0.9623 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8472 -2.1691 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2263 -2.0558 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9133 -0.9292 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1839 0.2263 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8191 0.1947 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0623 -0.0779 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3723 -3.1025 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7488 -2.9447 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9833 -0.9211 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6830 1.1688 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2763 1.1106 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC
+ OpenBabel08191913463D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9693 -0.0174 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4627 -1.4319 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7282 -4.7430 2.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8950 -5.1776 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1138 -4.4802 5.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3005 -3.6038 6.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3916 -5.9128 6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6127 0.3399 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1759 -3.9612 5.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4561 -3.6380 7.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1050 -2.5953 6.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5472 -5.9470 7.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2669 -6.2702 5.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7193 -4.4624 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(CCOC(=O)C)C
+ OpenBabel08191913463D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0882 -0.0000 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6149 0.1108 1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0882 -0.9892 2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5815 -2.2854 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2182 -1.2917 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7315 0.8289 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1582 -0.0000 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7315 -0.9057 3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9382 -3.1143 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4885 -2.2854 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7315 -3.3164 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7315 -1.5751 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0949 -2.1206 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0949 -1.3752 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0949 -0.3793 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9649 -0.0768 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9649 -1.0727 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C(C(C(C(=O)O)O)O)O)O
+ OpenBabel08191913463D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
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+ 3.1553 1.9612 1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0953 -0.0303 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4481 0.9316 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1456 1.1675 5.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1220 4.2782 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9086 1.7319 2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7886 0.9350 4.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2
+ OpenBabel08191913463D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9686 0.0945 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4619 -1.3026 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6083 -0.4340 3.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6081 -1.3026 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3660 2.9075 3.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8669 0.4508 3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4128 -1.5448 3.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4483 3.8468 3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9859 -3.7853 4.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2288 -7.5401 5.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ -3.7958 -0.9307 3.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3056 0.1435 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1484 -0.8714 4.8646 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.5636 0.9663 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5636 2.0294 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4505 -0.0353 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3256 -3.0449 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6963 -2.9771 3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1742 1.1073 3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2455 1.0442 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1[nH]c(=O)[nH]c(=O)[nH]1
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 0.4410 -2.5810 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2560 -1.3760 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1010 0.9120 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2550 1.3330 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3280 0.4820 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4600 0.8980 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0340 -0.8630 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2137 -0.8351 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4423 2.3356 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8039 -1.5155 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6775 -0.0262 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C
+ OpenBabel08191913463D
+
+ 68 71 0 0 0 0 0 0 0 0999 V2000
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+ 30 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCC[C@@H](C1)O
+ OpenBabel08191913463D
+
+ 19 19 0 0 1 0 0 0 0 0999 V2000
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+ 2.2667 -0.0309 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(=O)c1ccc(cc1Cl)Cl
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 1.2941 4.1732 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6119 2.8612 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3615 1.6590 0.2331 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0548 6.7494 -0.5041 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1082 -1.0278 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1082 0.0496 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8946 3.1149 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4215 5.4325 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2964 4.4682 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0764 -0.0467 0.0445 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4464 -0.0467 0.0445 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0595 -0.8756 0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1814 0.9470 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2078 0.6176 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8933 1.7371 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4268 2.9726 -2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3681 3.2183 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7288 2.1920 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0340 4.0628 -3.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4489 4.2415 -2.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4940 4.0318 -3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3562 4.5451 -4.9078 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2986 4.3494 -5.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.6314 3.0843 -4.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6457 3.2802 -3.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0921 2.6506 -2.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2628 2.0979 -2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6014 2.3458 -3.7968 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4594 -0.3919 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8566 1.5712 -2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0327 4.2242 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8583 2.3980 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9583 3.7825 -4.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5074 4.9804 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7056 4.5110 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5251 5.0927 -5.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1455 4.7655 -6.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8510 1.5297 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 30 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+Nc1ccc2c3c1-c1ccccc1-c3ccc2
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0709 -0.0069 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3359 -0.8388 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7616 -0.3243 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6609 -1.1066 -2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3464 -2.3516 -2.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1312 -2.8844 -2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9589 -2.9754 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8089 -3.9601 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5762 -5.2682 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5169 -5.4465 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5628 -4.3478 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3196 -4.2592 -2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4223 -5.0177 -3.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6582 -4.5120 -3.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1169 -3.2832 -3.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5609 0.5704 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0909 -0.0069 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0090 0.6940 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5471 -0.6666 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1323 -2.0274 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6697 -3.8118 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2670 -6.0706 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3480 -6.3964 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1235 -6.0291 -3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2207 -5.1824 -4.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0253 -2.9726 -4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 27 1 0 0 0 0
+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C
+ OpenBabel08191913463D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0569 -0.0581 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5502 -0.5741 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1804 -1.6130 -1.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8933 0.1046 -2.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9266 -1.7934 -4.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5992 -4.1168 -4.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7143 -3.2984 -4.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2247 -2.0155 -4.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3551 -5.7444 -4.4737 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0708 -7.3235 -4.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2307 -7.7297 -4.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7649 -8.9417 -4.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0915 -9.8139 -5.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9193 -9.3723 -6.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5928 -11.2323 -5.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8604 -11.1937 -6.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.3513 -10.5422 -8.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7002 -0.6915 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6501 -0.3775 -3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0454 -2.6779 -4.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.0451 -10.0091 -7.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7042 -11.5407 -8.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2598 -10.0478 -9.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br
+ OpenBabel08191913463D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0691 0.0486 -0.0534 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0291 0.0486 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6552 -2.3099 -2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1233 1.1211 -2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6299 -0.3097 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4306 1.1977 -0.8372 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4958 -1.3822 -0.1341 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3858 0.6014 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3858 0.5030 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1791 -1.9350 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8149 -2.1072 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6915 -3.3563 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5551 -2.0194 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8667 3.0255 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1596 1.4549 -3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1445 -0.9413 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4782 -0.3515 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3996 2.1757 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7769 1.5859 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9819 0.5369 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1792 -4.0113 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1792 -3.9130 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6058 -3.4585 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913463D
+
+ 34 37 0 0 1 0 0 0 0 0999 V2000
+ 0.9835 -0.0661 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5102 -1.2640 -0.5245 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.8414 -4.9323 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3951 -4.8624 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2184 -3.5099 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5102 -2.3722 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3469 -1.1222 2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6402 0.0740 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2848 0.2471 4.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1177 -1.0652 3.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4078 -2.2480 4.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2380 -3.4498 3.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7407 0.3706 5.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8766 1.6224 6.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5757 2.7624 5.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1294 2.6667 4.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9835 -0.0661 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5598 -1.2640 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0680 -4.0352 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1685 -5.7596 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4565 -3.6572 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9905 0.0204 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7221 2.1645 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7612 -2.2128 5.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4591 -4.3555 4.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9827 -0.5017 6.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2169 1.7193 7.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6956 3.7273 5.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1011 3.5522 3.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2
+ OpenBabel08191913463D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+ 16 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ON1c2ccccc2C(=O)C1(C)c1ccccc1
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.1405 -0.4813 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5574 0.0566 -2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5184 -0.6087 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8779 -0.2829 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9667 -0.0741 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8841 -2.1965 -3.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7263 -3.0951 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(OC)c2c(c1)OC1C2C=CO1
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9472 -0.0715 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4738 -0.9737 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1376 -3.3317 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7751 -5.6694 1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1203 -5.3015 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1497 -3.0565 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1601 -4.7265 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4988 -4.7173 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(Br)(Br)Br
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0687 0.0633 -0.0358 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0287 0.0633 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5353 0.0263 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8820 -1.5974 2.2791 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4953 0.0263 1.3968 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8820 1.6022 2.3618 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3853 -0.7971 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1
+ OpenBabel08191913463D
+
+ 22 24 0 0 1 0 0 0 0 0999 V2000
+ 0.9410 0.0552 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4510 0.8332 -1.0881 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.6932 2.1280 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4019 2.9070 -2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1216 2.3461 -3.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3675 1.0430 -3.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0747 0.2563 -2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3367 -1.0721 -2.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8491 -1.6389 -3.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1629 -0.9641 -4.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9429 0.3677 -4.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.5514 -1.1629 -4.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6025 3.9580 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3441 2.9411 -4.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1156 -1.6705 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0335 -2.6924 -3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4805 -1.3699 -5.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8825 0.8344 -4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNN=NC
+ OpenBabel08191913463D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9265 0.0465 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4365 1.2242 0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3799 2.1803 0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6869 2.0178 -1.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5320 3.0076 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5698 0.0785 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5698 -0.8427 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9965 0.0465 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6829 1.3545 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4771 3.0737 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0505 3.9629 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6836 2.7067 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0523 -0.0277 -0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2763 -1.2864 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8804 -5.1744 2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0045 -5.7439 1.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0023 -2.5534 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0650 -2.1234 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9830 -3.7793 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0975 -5.2630 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1603 -4.8331 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3279 -6.3840 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0913 -6.5518 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6965 -2.0167 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4597 -3.4092 3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6548 -5.7711 2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1=C(C)N=C(C(=C(OCCc2ccc(cc2)N2CCN(CC2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 93 98 0 0 0 0 0 0 0 0999 V2000
+ 0.9211 -0.0144 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8234 6.1762 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5606 5.0666 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1716 6.7529 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0831 3.3818 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 48 1 50 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
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+ -0.9054 -0.6945 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6986 2.5223 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7373 3.2828 2.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0704 4.5099 2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1510 5.2826 2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4656 6.4544 3.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7439 6.9210 4.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6816 6.2342 4.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2857 5.0230 4.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1660 4.3174 4.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8282 4.9584 5.8123 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5885 -1.2915 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4112 0.4807 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7933 -1.5313 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9475 -0.1970 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6175 0.7919 3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2863 2.9307 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7220 4.9482 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2885 7.0317 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0323 7.8425 4.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1476 6.6109 5.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3
+ OpenBabel08191913463D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9458 -0.0064 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2193 -2.4589 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1013 -2.4427 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3739 -1.2368 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8833 1.1713 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5081 -2.4066 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1494 -2.4675 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2166 1.2568 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 2 0 0 0 0
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+ 21 31 1 0 0 0 0
+ 22 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9682 -0.0634 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4615 1.1847 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2187 1.1269 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4704 2.2605 2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0102 3.4962 2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0610 4.7133 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2315 5.0327 4.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3905 6.4362 4.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1335 6.9543 3.1398 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7719 7.0219 5.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8627 6.3035 6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5553 5.0086 6.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(C(=S)N(C)C)C
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9822 0.0981 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3529 -1.0845 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8929 -1.1508 -3.3509 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7080 -2.1466 -0.8728 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5532 -3.2689 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7048 -3.9382 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C
+ OpenBabel08191913463D
+
+ 73 75 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C=O
+ OpenBabel08191913463D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 1.0557 0.0599 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3755 -0.1576 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-]
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 18 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=Cc1ccccc1Cl
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9472 0.0595 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2670 -0.6396 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2530 -0.6396 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9687 -1.8228 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3541 -1.8156 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0473 -0.6307 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3481 0.5596 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9650 0.5373 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1025 2.0320 -0.6324 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4122 0.6094 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4449 -2.7420 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8937 -2.7275 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1167 -0.6343 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8701 1.4767 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=S(=O)=O)N
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cnc2c(c1)ccc1c2cc(F)cn1
+ OpenBabel08191913463D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C
+ OpenBabel08191913463D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)O)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O
+ OpenBabel08191913463D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 8 1 10 -1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
+ OpenBabel08191913463D
+
+ 88 91 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cnc2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(C)cccc1C(=O)O
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=S)(OP(=S)(OCC)OCC)OCC
+ OpenBabel08191913463D
+
+ 37 36 0 0 0 0 0 0 0 0999 V2000
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+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N
+ OpenBabel08191913463D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+ -1.0680 -0.7712 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8280 -1.6164 -1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4979 -2.9657 -2.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1506 -3.6093 -3.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2234 -3.0865 -3.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7359 -1.8863 -3.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9325 -1.0873 -2.5212 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.3094 0.3029 -2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3613 1.0450 -3.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0861 1.0223 -4.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0892 1.6205 -3.1616 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.1650 0.8280 -2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5059 1.3927 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1726 3.5094 -2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0901 2.9424 -2.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6030 -0.1762 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7593 -3.4853 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7651 -4.5301 -3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7152 -3.5735 -4.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7286 -1.5754 -3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2702 0.3200 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5838 0.7383 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8117 0.0104 -4.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1252 1.5815 -4.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0173 -0.1886 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0246 0.7624 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0082 4.5640 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7731 3.5642 -3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7167 5.3486 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6853 5.1548 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 18 2 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M CHG 2 9 1 13 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4
+ OpenBabel08191913463D
+
+ 39 43 0 0 1 0 0 0 0 0999 V2000
+ 0.9126 -0.0402 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4393 -1.0985 -0.8474 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.6028 -2.4008 -0.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.9839 -2.6152 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0672 -3.5603 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6982 -4.7933 -0.8079 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0992 -5.8899 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 -7.1683 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0686 -8.1636 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0990 -7.9192 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6721 -6.6861 -3.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0829 -5.6339 -2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6143 -4.4118 -2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0864 -3.4036 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7119 -2.0595 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9779 -0.9427 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5519 0.3093 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8539 0.4582 -1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5802 -0.6586 -2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0094 -1.9109 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8776 -6.4570 -3.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4826 -5.1501 -3.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6881 -4.9211 -4.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7066 -8.9903 -3.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9126 -0.0402 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0250 -1.0927 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0666 -2.3293 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4744 -2.6803 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5576 -7.3661 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5022 -9.1418 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5047 -4.2420 -2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9985 1.1669 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2963 1.4312 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5795 -0.5431 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5623 -2.7683 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3238 -7.2579 -4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0364 -4.3493 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1343 -5.7219 -5.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2628 -9.9640 -3.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 23 38 1 0 0 0 0
+ 24 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CN(CC(C)C)CC(C)C)C
+ OpenBabel08191913463D
+
+ 40 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9507 0.0792 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4441 0.1244 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9507 1.3875 2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4607 2.5653 1.4149 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9507 3.7868 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9774 3.7416 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9507 2.5216 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9774 2.4764 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0759 0.1244 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5941 3.8186 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5941 1.6324 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5941 3.3789 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0474 1.3037 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6207 1.3356 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0474 2.4764 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6207 1.5872 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4326 -0.7647 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4326 0.1563 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4326 0.9818 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+ 13 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0612 0.0791 0.0003 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4312 0.0791 0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0443 -0.6059 0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1662 0.9002 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1649 0.4333 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8137 -0.8451 -1.8159 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7514 -0.8549 -2.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7493 0.4182 -3.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7444 1.2239 -2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3146 2.5367 -2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3224 3.0168 -2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7438 2.2150 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7708 2.7886 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8628 4.4033 -2.3041 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 6.6109 0.7004 -4.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4699 -0.2750 -4.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4489 -1.5453 -4.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6033 -1.8538 -3.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6352 -1.6160 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7653 3.1692 -3.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4883 3.7322 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6095 1.6678 -4.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1567 -0.0639 -5.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1170 -2.2968 -4.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5956 -2.8301 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 27 1 0 0 0 0
+M CHG 4 1 -1 2 1 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1ccc(cc1)Br
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9342 0.0235 0.0715 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8942 0.0235 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4008 0.1105 1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5647 1.3349 2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9897 1.4268 3.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2506 0.3129 4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1147 -0.9487 3.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6952 -1.0501 2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8020 0.4094 5.9016 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2508 -0.8791 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2508 0.8650 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3603 2.2273 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1085 2.3836 3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3279 -1.8257 4.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5999 -2.0087 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 10 1 0 0 0 0
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+ 7 14 1 0 0 0 0
+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1c(Cl)cccc1Cl
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0717 0.0690 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3426 0.0690 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1026 0.3609 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7529 1.4041 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3540 2.3660 -1.7805 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4541 1.6832 -3.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5515 0.9242 -3.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9361 -0.1068 -2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2234 -0.3890 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7538 -1.6963 -0.6576 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8776 -0.1365 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1459 2.4842 -3.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1087 1.1442 -4.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7909 -0.6964 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1nc2c(n1C)ccc1c2cccn1
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0500 0.0139 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5600 1.1292 0.9083 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2852 2.1706 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0373 3.6073 0.4649 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9952 4.2475 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7834 3.2926 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3518 2.0499 -0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9469 0.7790 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8236 3.6532 -1.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1251 4.9271 -2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3354 6.0100 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2626 5.6679 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4941 6.6749 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7882 7.9951 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8417 8.3305 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6184 7.3508 -1.6637 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6933 0.1267 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2935 0.2348 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7695 0.9773 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4140 2.8808 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1985 8.7691 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0531 9.3605 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 3.2067 -0.1021 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCN
+ OpenBabel08191913463D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9665 -0.0237 0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4765 -1.4068 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9831 -2.2016 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4931 -1.5872 2.4369 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6265 0.4026 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9865 -0.0237 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5935 -1.4068 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8331 -1.8540 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6265 -3.2083 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0531 -2.2016 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8331 -2.1206 3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8331 -0.6276 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1sc2c(n1)C1CCCNC1CC2
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ 0.2315 -0.8675 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3520 -1.5742 3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4479 -2.1644 2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2933 -1.7961 0.9067 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5112 -2.9327 3.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3694 -4.4219 3.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4541 -5.1781 3.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8196 -4.7055 3.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8785 -1.2933 5.1459 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3620 -2.6376 4.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4082 -4.7546 3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3543 -6.2264 3.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3562 -4.9948 4.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5832 -5.2378 3.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9194 -3.6572 3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7779 -1.1016 6.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9158 -3.3531 5.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7682 -2.5946 6.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4835 -3.6601 4.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5222 -0.7535 4.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]([C@@H](C(=O)O)O)C(=O)O
+ OpenBabel08191913463D
+
+ 16 15 0 0 1 0 0 0 0 0999 V2000
+ 0.9028 0.0211 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4295 -0.1529 -1.3382 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9362 0.9846 -2.2099 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.4562 0.9846 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4629 0.8106 -3.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9362 -1.4765 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1103 -2.3688 -2.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9028 0.0211 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6405 -0.1529 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5795 1.9164 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1662 1.1444 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7962 -0.0602 -3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O
+ OpenBabel08191913463D
+
+ 48 51 0 0 1 0 0 0 0 0999 V2000
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+ -0.9358 3.2472 1.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -2.6996 1.8276 3.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8635 2.1776 6.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6704 3.0524 7.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1562 4.2672 7.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0387 2.5778 8.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8602 3.4083 9.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5620 1.3343 8.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7623 0.4722 7.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4342 0.8445 6.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6457 -0.0449 5.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3533 4.5419 0.8792 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.3320 2.6984 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8455 5.8748 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1603 7.9636 3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1145 6.6241 6.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4751 4.3251 9.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8309 1.0045 9.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1779 -0.4977 7.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0354 -0.9511 5.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0050 5.1106 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6812 4.7591 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1scc(n1)c1nc2c([nH]1)cccc2
+ OpenBabel08191913463D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
+ 0.1830 -1.1680 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1440 -0.0580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0020 1.2570 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2850 0.7750 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3580 -0.6080 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5113 1.6730 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7720 2.5498 0.9224 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9792 3.1279 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4081 2.5641 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3022 3.9562 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0487 -2.2295 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2599 2.2944 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4077 1.0551 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8964 2.5031 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2148 4.2866 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4618 5.3295 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4178 4.5827 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+CCCCOc1ccc(cc1)CC(=O)NO
+ OpenBabel08191913463D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9965 -0.0904 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7873 -1.7825 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1522 0.8932 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2983 -0.0246 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2034 1.4669 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5704 1.5619 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6131 1.2413 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9883 -2.8253 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8913 1.9309 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3493 0.2954 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3145 1.1144 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7445 2.4334 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1nc2c([nH]1)cccc2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9219 0.0416 -0.0466 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2919 0.0416 -0.0466 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0269 1.1112 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3608 2.7657 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6040 2.6917 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7667 1.6030 1.8713 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7757 3.5704 3.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0845 1.2429 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1775 3.5099 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9185 5.2361 3.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9356 3.8159 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(n1)n1cccc(c1n2)C
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0318 -0.0625 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2968 -0.7200 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7341 -1.9815 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8485 -1.9852 -3.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2889 -0.6984 -2.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6996 -0.0838 -1.8412 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3411 -0.3240 -3.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1893 0.7766 -4.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0771 0.7574 -5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1659 -0.2935 -5.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3912 -1.3792 -5.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4476 -1.4592 -4.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5458 -2.3744 -4.4335 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5433 -2.5244 -6.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5218 0.3937 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1369 1.6185 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7259 1.5965 -5.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8853 -0.2546 -6.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5394 -2.9114 -6.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3512 -2.1689 -7.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8462 -3.2993 -6.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8724 2.4853 0.0303 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -4.0365 -0.6054 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4937 -1.0795 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9562 -1.0581 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0047 1.0340 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1139 -0.3982 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1271 0.4780 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 8 1 10 -1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0442 0.0614 0.0654 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 18 1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0531 -0.0759 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3181 0.5257 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0387 0.2107 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)ccc(=O)o2
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -4.1090 -0.4370 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C
+ OpenBabel08191913463D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
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+ -1.5056 0.0752 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7378 1.0900 -4.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0609 1.5723 -3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 48 1 0 0 0 0
+ 21 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccccc1
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0705 0.0185 0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6139 -0.8069 1.0619 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5691 -1.5209 1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2828 -2.8377 2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0158 -3.3312 3.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1156 -2.7771 3.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3786 -1.4989 3.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6258 -0.9014 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0705 0.0185 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3889 -0.9260 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5718 -3.4281 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6539 -4.2149 3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7658 -3.3004 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1823 -0.9560 3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9145 0.0437 -0.0280 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2845 0.0437 -0.0280 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0195 0.9387 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9998 1.1694 -2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4184 -0.6170 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6714 5.2735 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0860 3.3956 -3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2741 8.9470 -3.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 13 1 15 -1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc(cc1)C
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 1.4839 -0.1566 2.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5741 0.6904 2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3083 -0.3085 4.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4742 -0.1013 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9125 0.0058 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4391 -0.8993 0.9385 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1837 -3.2483 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0023 -1.5482 0.2294 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.5558 -0.2969 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9825 0.0058 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2322 -3.0354 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2971 -5.2880 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8468 -5.9457 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4899 -4.1413 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1nncc2c1cccc2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9900 -0.0548 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2800 -0.7189 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5930 -0.6129 2.4048 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0188 -1.3328 3.3233 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9745 -2.1954 3.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3481 -2.3610 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7181 -1.6147 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0976 -1.7873 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1804 -2.4471 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9672 -2.9775 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3496 -3.2489 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9900 -0.0548 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4465 -2.7611 3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4973 -1.3748 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4592 -2.5773 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0062 -3.1770 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6342 -4.0808 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)c(c(c1)C)N
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9080 0.0305 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7685 1.6629 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1613 2.8977 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4517 3.1122 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4584 3.9491 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9390 5.3013 -1.2258 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5513 -0.6469 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5513 -0.2781 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3643 0.8352 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3757 2.6407 -3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2688 2.6860 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6188 4.1609 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0801 2.3598 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8118 5.5739 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9251 5.6137 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8100 5.4244 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4015 6.1163 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C
+ OpenBabel08191913463D
+
+ 74 75 0 0 0 0 0 0 0 0999 V2000
+ 1.0688 0.0420 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 74 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 44 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0605 0.0629 -0.0488 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4305 0.0629 -0.0488 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1655 -0.9215 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1209 -9.4359 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1COC(=C1O)C
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9286 -0.0566 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1995 -0.0566 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)[C@@H](CC)Cl
+ OpenBabel08191913463D
+
+ 13 12 0 0 1 0 0 0 0 0999 V2000
+ 0.9798 -0.0886 -0.0418 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3498 -0.0886 -0.0418 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.9647 3.4631 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6882 1.7409 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N
+ OpenBabel08191913463D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)CNCCO
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0903 0.0425 -0.0056 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O
+ OpenBabel08191913463D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9319 -0.0720 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 2 0 0 0 0
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+ 24 45 1 0 0 0 0
+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0214 0.0196 0.0957 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3914 0.0196 0.0957 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0044 0.4100 -0.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1264 -0.4485 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7595 -1.6013 1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5030 -2.0648 2.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1157 -3.3097 3.6780 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.1332 -3.9362 3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8526 -3.7700 4.7372 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.6045 -1.3630 3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0210 -0.1935 2.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2456 0.2473 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2262 0.5360 3.1782 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.5680 1.5506 2.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9674 0.0820 4.2372 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.2786 -1.8498 4.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8941 -2.1423 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5261 1.1389 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9607 -2.6814 4.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 19 1 0 0 0 0
+M CHG 6 1 -1 2 1 7 1 9 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9481 -0.6138 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4449 0.0875 2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2724 0.5950 3.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9520 0.1820 2.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0923 0.5350 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6263 0.7606 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2898 0.6766 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7532 0.3974 3.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1147 0.0154 4.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4606 -0.0867 3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3505 -0.4699 5.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7225 1.1061 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0174 -0.5820 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6216 -1.6328 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9595 0.9864 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2605 -0.2024 5.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3306 -0.5449 4.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4798 0.3117 4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(CCC(=O)C)ccc1O
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9602 -0.0234 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1200 1.4241 -3.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2171 2.7187 -3.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6885 2.9159 -5.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2598 2.2009 -6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2799 0.7166 -5.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0686 -0.1325 -6.6045 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7168 0.2479 -4.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1078 3.8179 -2.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6316 2.3923 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6035 -0.9311 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6035 0.8116 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0302 -0.0234 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3843 0.5692 -3.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6737 2.5131 -5.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7027 3.9607 -5.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0721 2.3397 -7.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2450 2.6037 -5.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7217 0.5666 -4.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0689 0.6671 -3.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6673 -0.8200 -4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0353 4.7996 -3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7674 4.5147 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1221 1.3195 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN[C@@H]([C@H](c1ccccc1)O)C
+ OpenBabel08191913463D
+
+ 27 27 0 0 1 0 0 0 0 0999 V2000
+ -1.8102 -3.8683 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8441 -3.3781 1.6395 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8868 -2.2730 1.7918 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3935 -1.1746 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.8868 0.1717 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2718 0.9768 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6259 1.9224 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6423 2.2901 2.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0409 1.4907 3.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8351 0.4653 2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8135 -1.1746 0.8713 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9219 -1.7661 3.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8249 -4.2154 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0740 -3.0735 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5070 -4.6727 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7833 -3.0472 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0368 -1.3492 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4585 0.8914 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3411 2.3706 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1623 3.1666 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0441 1.6663 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4173 -0.1019 3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1468 -1.0115 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6580 -2.5609 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2251 -0.9617 3.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9072 -1.4190 3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCc1ccc(c(c1)O)O
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9216 -0.0234 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4316 -0.7636 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9363 1.6126 2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3819 2.9212 2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4972 3.9836 2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8735 3.7268 2.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3257 2.4181 2.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7189 4.8000 2.4018 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9931 5.2495 2.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5816 0.9376 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6384 -0.7636 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5816 -0.6360 3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6412 0.8086 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4311 3.1159 2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3772 2.2281 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 4.6569 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3698 6.0304 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC/C=C/C=O
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9603 0.0617 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4537 1.4828 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0664 1.1631 -2.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7466 1.6159 -3.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2666 1.6159 -3.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9020 2.0388 -4.6819 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6163 1.4828 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6036 3.0339 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8103 1.5508 -3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8103 0.1627 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6014 0.8070 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2116 1.9720 -4.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8016 1.2598 -2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 7 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1
+ OpenBabel08191913463D
+
+ 41 45 0 0 1 0 0 0 0 0999 V2000
+ 1.0008 -0.0592 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5274 1.2763 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3638 3.5026 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8717 5.8324 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4909 6.1243 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3413 5.1281 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8870 3.8096 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7073 3.3402 2.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7310 2.4136 3.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6143 3.3020 1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5873 4.3117 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3904 3.2370 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5203 1.2119 2.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4399 0.1374 2.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5474 6.5748 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3016 -0.5486 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9757 4.8790 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=CC(O)C2CC1C2(C)C
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.6583 2.6928 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3957 -1.8593 -4.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ICCc1ccc(cc1)OCc1ccccc1
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2
+ OpenBabel08191913463D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 28 30 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)N1CCN(CC1)c1ccccc1
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)c1ccc(s1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+n1ccncc1
+ OpenBabel08191913463D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ -1.3890 0.0920 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6050 1.1720 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7680 1.0840 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3960 -0.0830 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6080 -1.1580 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7790 -1.1080 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0602 2.1403 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3459 1.9845 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0745 -2.1209 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3548 -2.0098 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1c2ccccc2-c2c1cccc2
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.0000 -2.6600 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 -1.6540 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1850 -0.6750 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5460 -0.9490 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4400 0.0990 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9940 1.3980 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6310 1.6770 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7300 0.6320 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7400 0.6140 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0000 1.4130 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9195 -3.2069 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1149 -2.1283 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8171 -3.3397 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0473 -2.2376 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8979 -1.9519 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4914 -0.0989 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7022 2.1941 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2839 2.6777 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9172 -1.9627 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4843 -0.0867 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7035 2.2044 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2664 2.6585 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C
+ OpenBabel08191913463D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0707 -0.0573 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5640 -1.4825 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0707 -2.3256 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5468 -1.7789 2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3754 -1.7986 4.9919 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5508 -3.9463 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1386 -4.4898 2.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8978 -3.7079 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7163 -4.6616 4.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9560 -1.4825 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6869 -2.6759 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0416 -4.3096 -0.0134 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8017 -1.4887 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0720 -0.3082 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6839 -0.2939 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0264 1.3394 -0.0126 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6148 -2.4365 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 31 1 0 0 0 0
+ 21 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC=C
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0834 0.0142 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6101 0.5143 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9531 1.8289 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7352 2.6091 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7267 -0.9847 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7267 0.6361 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1534 0.0142 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5964 2.2058 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9937 3.5996 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913463D
+
+ 64 68 0 0 0 0 0 0 0 0999 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 38 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(C(=O)O)Cl
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0018 0.0016 0.1000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7818 0.0016 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2884 1.3859 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0191 1.5408 1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9454 2.5060 -0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3751 -1.1849 1.2868 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1384 -0.2596 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2787 3.4167 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 5 1 0 0 0 0
+ 5 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c3c1cccc3ccc2
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.6440 -1.6520 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0260 -0.9670 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0070 -0.0210 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6740 1.3110 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3510 1.7000 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3180 0.7590 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2916 -2.0029 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0356 -0.3159 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4459 2.0514 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2529 3.2404 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br
+ OpenBabel08191913463D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9908 -0.0792 0.0603 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9508 -0.0792 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8041 -0.7160 2.8372 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9774 0.4404 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4574 -1.4956 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2334 -1.3883 -1.3352 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0259 -2.9476 -3.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4759 -1.9811 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9492 -1.9706 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4426 -3.2061 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0959 -3.1916 2.5077 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOCN(c1c(C)cccc1CC)C(=O)CCl
+ OpenBabel08191913463D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCC(=O)OCC
+ OpenBabel08191913463D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC(Cl)(C)C)(Cl)C
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-]
+ OpenBabel08191913463D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 21 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ 20 33 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 34 1 0 0 0 0
+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.0570 -2.7030 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0140 -1.4820 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2760 -0.7370 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5260 -1.3750 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7040 -0.6770 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6690 0.6960 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4770 1.3670 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2710 0.6750 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0120 1.4540 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0340 2.6880 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4960 -1.3720 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4750 1.3930 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4720 3.2030 0.0111 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5849 -2.8111 0.5214 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.6691 -3.3797 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4283 -3.5142 0.7334 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -4.6404 -1.1947 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5738 1.2283 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4660 2.4329 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5084 -2.4416 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6211 -1.1886 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5913 1.2713 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0804 4.7759 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 21 23 1 0 0 0 0
+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)C(=O)OC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 20 20 0 0 1 0 0 0 0 0999 V2000
+ 3.4731 -0.5903 8.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3656 0.8309 7.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4475 1.6547 7.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0493 1.3316 7.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0386 0.5620 7.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9489 2.6593 6.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7193 3.1271 6.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2731 2.2716 4.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.3666 0.7746 4.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9825 1.4921 4.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0400 3.0727 6.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8324 4.1419 5.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6357 3.0006 4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9502 0.1726 3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5495 0.0778 5.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9608 0.0690 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4541 -1.1247 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1303 -2.1087 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1111 -1.0003 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4152 -1.9183 -4.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6345 -0.9983 -4.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0637 -4.4629 -3.3104 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4802 -1.0669 -6.5143 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5778 -1.3308 -7.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9525 -0.8266 -6.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9982 -0.9367 -6.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7926 -1.2936 -4.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8548 -2.2996 -4.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2960 -0.7069 -6.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5529 -0.3716 -7.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4894 -0.2578 -8.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2042 -0.4861 -8.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6041 0.0058 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6041 0.9725 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0308 0.0690 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1200 -2.4688 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3350 -4.4529 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5212 -0.0653 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3826 -2.8828 -4.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3623 -2.2170 -8.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6805 -0.5024 -8.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4895 -1.4652 -6.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8710 -0.4076 -3.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7217 -2.5568 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8252 -1.8704 -4.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7653 -3.1797 -4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1064 -0.7874 -5.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5570 -0.2028 -8.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6725 0.0053 -9.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3891 -0.4008 -8.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0802 -0.0411 -0.0434 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4502 -0.0411 -0.0434 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.6238 -2.8815 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.4443 -3.9907 3.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.6627 -4.7059 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5929 -5.2259 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0267 -4.5871 5.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0908 -2.3036 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.8001 -2.9826 3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7461 -5.2471 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0951 -4.5577 5.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6929 -4.0216 6.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7020 -5.6018 5.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 27 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br
+ OpenBabel08191913463D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0248 -0.0944 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5514 1.2192 0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8945 1.8712 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6251 1.2791 2.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3878 3.2772 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8778 4.1891 0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0774 4.9243 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3462 5.7127 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5718 4.7415 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1322 3.2772 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7355 2.1544 3.0567 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1322 0.4801 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6388 0.0170 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1322 0.9599 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3623 0.5417 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1019 1.5982 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4043 2.8180 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2120 3.1476 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6028 2.1997 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9855 -1.7961 1.0134 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6681 -0.4204 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8303 5.0302 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1068 5.3512 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4889 4.2670 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4888 2.9512 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0622 0.4801 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4888 -0.1837 3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7088 0.0170 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1389 -0.4869 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9199 1.3948 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1937 3.5110 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5445 4.1583 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2927 2.4629 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 86 91 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0127 3.7335 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 58 86 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(=O)c1ccc(cc1)NC(=O)C
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9476 0.0817 -0.0241 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7276 0.0817 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8890 3.3092 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1790 4.4421 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9044 2.1223 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7885 6.8772 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1324 6.7529 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5949 6.6952 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7373 8.1894 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCNC(=O)CCl
+ OpenBabel08191913463D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0518 -0.0414 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5785 -1.3670 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2808 -3.7949 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0518 -0.0414 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9352 -1.9888 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4915 -1.3670 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8221 -1.4102 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3892 -4.1195 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8960 -4.6425 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C
+ OpenBabel08191913463D
+
+ 45 48 0 0 1 0 0 0 0 0999 V2000
+ 0.9621 -0.0321 0.0868 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7421 -0.0321 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5991 1.4745 6.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C
+ OpenBabel08191913463D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ 0.0613 5.4167 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3023 4.5877 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8066 3.9005 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 1.0598 0.0602 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0491 -0.9420 3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4104 -0.4104 3.1960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6998 0.3046 2.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0611 0.8362 2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7148 1.4059 3.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4905 -1.9299 5.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 1.8860 5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5154 2.3399 3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6323 2.3001 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1697 -0.2631 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3452 -0.3490 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6677 1.6674 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4050 -0.1827 -5.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 30 1 0 0 0 0
+ 30 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4
+ OpenBabel08191913463D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+ 0.6840 -0.9515 -4.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3300 -0.0204 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0154 -0.9641 -5.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3734 -1.8905 -7.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3699 -1.8913 -8.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0181 -2.7610 -9.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6629 -2.7765 -10.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7563 -1.9205 -10.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1568 -1.0343 -9.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4476 -1.0213 -8.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8567 -0.1083 -7.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1132 -0.0998 -6.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4899 0.7584 -5.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7869 0.7616 -3.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2521 -0.1844 -9.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9269 -0.2192 -11.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5186 -1.0984 -12.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4592 -1.9275 -11.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1201 -0.0359 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7400 -0.0514 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1201 -0.0668 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8650 -0.0089 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1548 -2.8534 -6.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3948 -1.6773 -7.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8505 -3.4176 -9.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3563 -3.4432 -11.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8225 -0.4743 -7.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8037 0.8846 -7.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3231 1.4167 -5.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0809 1.4238 -3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5652 0.4861 -9.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7644 0.4272 -11.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0499 -1.1135 -13.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1575 -2.5872 -12.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O
+ OpenBabel08191913463D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0978 0.0021 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6244 -1.1501 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1311 -1.1349 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0648 -0.8822 -2.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8017 -2.4472 -2.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0683 -2.2292 -2.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3894 -0.7701 -2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6068 -0.2955 -3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9176 1.1894 -2.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6559 -1.2813 -3.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5458 -2.7048 -2.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1234 -3.2060 -3.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8881 -2.7042 -1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7885 0.9309 -3.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4456 -1.1501 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7844 -1.6626 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5083 0.0589 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6113 0.5021 -4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCI
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0660 -0.0286 0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5926 1.2966 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0993 1.8300 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2493 1.8300 1.5894 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0660 -0.0286 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9493 1.9198 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4774 1.2966 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7427 2.8286 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7426 1.2068 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C
+ OpenBabel08191913463D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 0.9403 0.0565 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2601 -0.3986 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2599 -0.3986 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4669 4.0416 -3.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6117 6.2662 -4.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3247 6.4351 -6.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6291 5.0775 -6.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3441 4.2094 -5.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5818 2.8495 -5.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2960 2.0999 -4.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5834 0.7526 -4.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3744 -0.0947 -3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7182 -1.2479 -3.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6076 8.7022 -4.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3273 7.6735 -3.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2495 10.0862 -3.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2689 7.3905 -7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5336 6.5878 -4.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7665 -1.8201 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7665 0.1550 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4053 0.4144 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0103 0.0565 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7951 -0.7565 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0133 2.1598 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0196 4.4925 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0110 6.8951 -3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5771 6.5288 -4.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6851 6.9393 -6.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9670 2.3988 -6.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5851 10.5634 -4.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1400 10.6709 -3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7714 9.9983 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5209 6.4163 -7.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1593 7.9753 -7.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6044 7.8678 -7.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4240 7.1725 -4.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4099 -2.4311 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8365 -1.8201 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4099 -2.2097 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4099 -0.4560 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4099 1.1557 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8365 0.1550 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)S(=O)O
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2164 0.0126 0.0616 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7598 -0.7089 -1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7804 1.6269 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7801 1.6305 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 10 1 0 0 0 0
+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC(=O)NC1(c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ -2.3110 0.5160 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 0.1140 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0320 0.8980 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1110 0.1130 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2650 0.5600 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7450 -1.1660 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7080 -1.3490 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2441 -2.1768 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0419 -1.6406 -2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5385 -2.5993 -3.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0425 -3.8133 -3.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2068 -4.2596 -2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7815 -3.4189 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1791 -2.0961 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9831 -3.2171 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7183 -3.5282 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4392 -3.0671 3.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5850 -2.0012 3.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9295 -1.5562 2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0322 1.9168 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4089 -1.9404 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2626 -0.5961 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3740 -2.3213 -3.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2819 -4.4154 -4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8791 -5.2781 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0713 -3.7682 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0427 -3.7954 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5589 -4.1826 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8590 -3.5042 4.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4248 -1.5065 4.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2113 -0.7674 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 17 29 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 30 1 0 0 0 0
+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccccc1c1nc2c(o1)cccc2
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0132 2.4785 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8921 3.3283 1.0144 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7756 4.3628 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3895 4.0499 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9087 2.8255 -0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3250 4.8621 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6210 6.0345 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0276 6.4013 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0870 5.5483 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9463 0.0738 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7943 4.5988 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3354 6.6995 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2964 7.3165 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6111 5.7986 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCC(=O)N(c1snc2c1cccc2)CC(C)C
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9503 0.0732 0.0466 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7303 0.0732 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2369 1.3540 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7303 1.4379 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5562 1.4944 3.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2850 1.4536 2.3881 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3298 1.3882 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4061 0.5652 0.2372 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6074 0.7591 -0.5820 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3767 1.7380 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7576 2.1455 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3571 3.1753 1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4967 3.7467 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0860 3.3487 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5546 2.3710 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7950 1.5347 3.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3017 0.3376 4.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8217 0.3376 4.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7950 0.4214 5.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0869 -0.7695 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0869 0.0142 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3069 1.3540 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8803 2.1967 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9133 3.5006 2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9463 4.5314 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9936 3.8214 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0347 2.0832 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1517 2.4363 4.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2750 1.5347 3.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9450 -0.5640 4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1784 1.2393 5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1784 -0.5050 5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1784 0.2786 3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2750 0.4214 5.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1517 -0.4212 6.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1517 1.3231 6.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9476 0.0401 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2185 0.0401 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5341 0.0401 0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2691 0.9519 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4293 1.5922 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2264 2.0621 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7961 2.2284 2.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6095 1.6277 3.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8372 1.0336 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5656 0.5021 2.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7621 -0.1133 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5779 3.0439 3.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9683 4.3471 3.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0232 4.8050 4.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3841 4.2399 5.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9100 2.9782 5.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9757 2.4119 4.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3902 2.2424 6.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9047 0.9312 7.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2489 4.9303 6.5545 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5867 4.3339 7.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9130 3.7578 8.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6984 1.7198 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2489 2.2993 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2776 1.6201 4.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5470 0.5951 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2873 -0.9472 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8467 -0.4515 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5133 4.9526 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5664 5.6692 4.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5649 1.4530 5.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8457 0.9652 7.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1268 0.3042 6.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3758 0.5361 8.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 21 22 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl
+ OpenBabel08191913463D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0647 0.0242 0.0723 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8447 0.0242 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3514 -0.2385 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0821 0.6223 -1.9199 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0084 -1.4457 -2.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4817 -1.6912 -3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8717 -0.3804 -4.4389 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6597 -0.1447 -3.5046 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3362 0.5082 -4.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1831 -0.2075 -3.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2950 0.8587 -5.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8839 0.6963 -6.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0017 -1.6912 -3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5950 -2.9661 -2.2256 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5950 -1.9988 -4.9667 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5950 -0.1086 -2.7585 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2014 0.9755 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2014 -0.7422 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1250 -2.6425 -3.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6866 -0.3393 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4120 -1.1647 -3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0889 0.3421 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9482 0.7663 -6.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6199 -0.2626 -7.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5272 1.4626 -7.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 17 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9397 0.0708 0.0367 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3097 0.0708 0.0367 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9228 -0.7125 -0.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0447 1.0099 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0367 1.7955 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6699 2.7954 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3249 3.0444 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3493 2.2875 2.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7316 1.2677 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8031 0.5432 2.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9714 2.5730 4.3223 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.5221 3.4826 4.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0039 1.8227 4.9371 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.7532 3.6255 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7442 2.8291 -0.0548 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2432 4.2499 -0.7220 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2200 4.5237 1.1984 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3079 1.6169 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 3.8280 2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6010 0.7479 3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(CCC(=O)O)N=O
+ OpenBabel08191913463D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0999 -0.0001 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5933 1.1401 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0999 0.9585 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5933 -0.3634 -2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8767 -0.3634 -2.8462 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6117 -0.5248 -4.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4856 -1.7661 -4.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4734 -1.6196 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7229 -1.6491 -3.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0000 -1.4499 -1.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5867 -0.2075 -1.6264 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8129 -0.2075 -1.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7433 -0.9306 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7433 0.1278 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1699 -0.0001 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4767 1.1401 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9499 2.0707 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7433 1.7611 -2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1699 0.9585 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9499 -0.4913 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9499 -1.1661 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2269 0.3346 -4.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9164 -0.6279 -4.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0206 -1.8836 -4.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8704 -2.6255 -3.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6499 -1.3536 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2c(c1)oc1c2cccc1
+ OpenBabel08191913463D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9527 -0.0589 -0.0656 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7327 -0.0589 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4181 -1.2719 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9575 1.7038 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9167 0.2339 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1269 -0.4729 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2914 0.2208 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3163 1.5742 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2039 2.3181 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8695 -2.1905 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1316 -1.5429 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2168 -0.3164 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2647 2.0697 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(OC)c(cc1C1OC1C)OC
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0215 0.0720 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5481 -1.0288 -0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0938 -1.4602 -3.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4618 -2.5138 -5.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0098 -2.8923 -6.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9702 -1.6256 -6.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1380 -1.4406 -2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8384 -3.5377 -6.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7938 -3.4064 -7.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4646 -1.2832 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9443 -3.3119 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3749 -2.7731 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2465 -2.9781 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5242 -0.3089 -6.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9812 -1.9808 -6.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3655 -1.4408 -7.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9581 0.0905 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4848 -0.3858 1.2438 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3604 0.4735 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1241 0.4422 3.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1917 0.9483 4.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1646 1.7092 3.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3033 1.7517 2.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3711 1.1686 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4940 1.3156 0.1197 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.4252 1.9563 -0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5680 0.7367 -0.7076 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.0506 2.4695 4.6538 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.8966 2.4073 5.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0485 3.2477 4.1288 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6181 1.0399 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9781 0.0905 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7312 -1.3242 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7835 0.0691 3.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2123 0.6971 5.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1499 2.2462 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 9 1 11 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2OCOc2cc2c1nc1occc1c2OC
+ OpenBabel08191913463D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9425 0.0296 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1796 -1.8463 2.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.3676 2.8167 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3703 -1.8701 3.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6496 -1.5803 3.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1927 -2.4297 4.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2544 -3.2688 5.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0623 -2.9793 4.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7712 -3.5044 4.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4424 -4.5720 5.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8794 -5.0905 5.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2114 -2.4125 5.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3896 -4.0213 5.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9390 -5.8839 6.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3461 0.0857 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1184 -1.1650 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7203 -3.4044 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8200 -3.1276 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9965 -2.0306 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9711 -1.8134 1.9722 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.8536 -2.6092 2.8976 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1467 -0.7216 1.8989 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -6.4867 -4.6586 0.0080 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -7.2858 -4.8730 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3081 -5.5880 0.9986 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8295 0.9838 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9382 -0.8515 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7215 -2.5522 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7558 -3.7746 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 15 1 17 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9737 0.0639 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4671 -1.3201 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9737 -1.6899 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1509 -4.8742 5.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6029 -1.3201 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1672 -1.6550 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O
+ OpenBabel08191913463D
+
+ 76 81 0 0 0 0 0 0 0 0999 V2000
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+ 0.3829 1.3453 -0.9437 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4271 1.3453 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1300 2.5710 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4970 2.5675 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2385 1.3595 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5245 0.1174 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1097 0.1549 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2871 -1.0873 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5970 -2.3842 -0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3290 -2.4267 -0.8773 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6389 -3.7235 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0100 -4.7338 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3732 -5.9586 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3762 -6.1782 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6208 -3.9220 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6419 -1.0522 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCC(=O)O
+ OpenBabel08191913463D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(C(=O)O)CSC(C(Cl)F)(F)F
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.3919 -1.2807 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3919 -1.2793 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6119 1.0697 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c2ccc(=O)oc2c(c2c1cco2)OC
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)Oc1cccc2c1OC(C2)(C)C
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ -2.4980 -3.5751 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0548 -5.7446 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0168 -5.6291 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2232 -4.5059 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2299 -4.5315 -1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2536 -5.8736 -2.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5340 -6.5515 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7941 -0.0571 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6969 -2.7784 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0966 -4.7817 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6712 -6.6192 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2598 -6.6993 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3217 -7.5246 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1743 -5.0318 -4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5722 -5.0381 -4.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3144 -6.5223 -4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(C(=O)OC(C)(C)C)CN=N#N
+ OpenBabel08191913463D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9761 -0.0220 0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4861 0.3765 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9927 -0.6061 -2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8622 -1.7020 -3.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3555 -3.0967 -3.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3555 -1.2899 -4.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3822 -1.7019 -3.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0339 0.3765 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5239 1.3268 -0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2169 1.1696 0.9992 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9226 1.0188 2.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9961 -0.0220 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8427 1.3583 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2855 -3.0967 -3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7122 -3.7884 -3.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7122 -3.3867 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7122 -0.3081 -5.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7122 -1.9816 -5.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2855 -1.2899 -4.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7388 -0.7201 -3.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7388 -1.9920 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7388 -2.3937 -4.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3906 0.6666 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3906 -0.6053 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913463D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0879 0.0454 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5812 1.4784 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8388 1.4486 -2.4843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5488 0.8466 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9134 0.3077 -0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0688 0.8466 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5422 2.1853 -1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1991 3.0723 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0783 4.0124 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6600 4.9695 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3476 4.9940 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4154 4.0525 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8893 3.0939 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8002 1.9081 -0.5917 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8531 6.2145 2.5177 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7312 -0.4694 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4888 1.4784 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9379 1.9932 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7312 3.1887 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9378 0.4399 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4255 0.3317 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4255 0.3527 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1000 3.9929 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3503 5.7012 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3942 4.0712 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 31 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0014 -0.0538 -0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2664 -0.6247 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8697 0.0389 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3071 -0.2738 -2.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1393 -1.5960 -3.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2154 -2.3208 -2.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5802 -1.7749 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0342 -2.6468 -1.2362 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0246 -4.0150 -3.2826 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1491 -2.2872 -4.6793 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4914 0.3423 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0214 -0.0538 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3858 0.7494 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7432 0.4636 -3.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0454 0.0684 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5387 0.7464 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0393 0.0279 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2944 0.6719 3.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8058 -0.0549 4.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1174 0.5853 5.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9258 1.9425 5.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4102 2.7055 4.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0933 2.0632 3.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7499 2.1399 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6231 4.1988 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2988 4.8162 3.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2005 4.0967 4.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6887 0.5994 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6887 -0.9399 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1154 0.0684 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1124 -1.0252 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9571 -1.1102 4.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5157 0.0154 6.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1714 2.4127 6.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5079 2.3983 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2363 4.6004 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5789 6.9893 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0296 8.1101 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1332 6.8542 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4481 5.8696 4.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4373 4.5884 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\C=C
+ OpenBabel08191913463D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0364 0.0561 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5297 -0.0083 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2524 0.9910 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6196 2.1719 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4017 3.1712 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6797 0.9516 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6797 -0.7940 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1064 0.0561 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7882 -0.8396 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6091 0.9457 2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2629 2.2172 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6602 4.0025 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7584 3.1259 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -2.3720 0.9650 -0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1230 -0.2340 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4560 -1.5510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4570 -2.5250 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8570 -2.1570 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 -0.8020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2230 0.1900 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4860 1.5230 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7460 1.8680 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8240 0.9720 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5930 -0.3860 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4857 -1.8418 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7215 -3.5617 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6160 -2.9111 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9722 2.9138 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8275 1.3433 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3961 -1.0930 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO
+ OpenBabel08191913463D
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
+ 0.9141 0.0131 0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4408 1.2654 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9474 1.4970 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4174 1.4970 1.9370 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9074 1.7209 3.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4008 0.6120 4.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7359 -1.5240 4.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3381 -1.6738 5.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1357 -2.3613 6.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3300 -2.9305 6.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3699 -1.9030 2.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6481 -2.5053 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.6791 -3.7689 2.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0473 -2.3278 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C
+ OpenBabel08191913463D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
+ 2.1186 -2.9897 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3830 -1.7174 0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9632 -1.4945 -2.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4899 -0.1560 -2.6793 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.0114 -0.1560 -2.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7389 1.0391 -2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1048 1.0502 -2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8015 -0.1581 -2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1170 -1.3572 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7329 -1.3414 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9808 -2.6616 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7279 2.2707 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8466 0.3289 -3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2107 1.9696 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8715 -0.1556 -2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2354 -3.2448 -3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4867 -2.6437 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4884 -1.0102 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O
+ OpenBabel08191913463D
+
+ 43 45 0 0 1 0 0 0 0 0999 V2000
+ -0.1869 -0.2395 2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0996 -1.0483 2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0784 -2.0838 1.3945 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 0.1824 -3.2278 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9167 -3.1958 2.5765 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4363 -4.4556 2.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6180 -5.3529 1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8940 -6.7194 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0032 -7.1537 2.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8033 -6.2782 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4369 -3.9727 4.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3092 -2.3523 2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2481 -8.1953 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4379 -4.2600 5.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0651 -2.9735 4.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2260 -5.0368 3.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4810 -3.3716 4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8532 -3.7504 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5149 -6.1736 4.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4823 -1.5692 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5010 1.8415 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C
+ OpenBabel08191913463D
+
+ 53 56 0 0 1 0 0 0 0 0999 V2000
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+ 23 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+ 4.5580 0.0719 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 0.2695 -0.7108 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8920 -2.1521 3.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5296 -2.0157 1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8436 -1.4009 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9315 -1.4983 -5.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9777 -2.1624 -6.9707 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6863 -2.4680 -8.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4653 -3.0910 4.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6988 -1.0828 4.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5289 -2.3740 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2592 -0.4546 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1847 -1.4009 -4.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2761 -1.5028 -6.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6408 -1.5184 -3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0517 -2.7723 -8.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7417 -3.8417 4.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7089 -2.5352 5.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3489 -3.5572 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 88 92 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 3 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc2cccc3-c4c(-c(c1)c23)cccc4
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0483 0.0236 0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3133 -0.4037 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7861 -1.3788 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3996 -1.8253 2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5143 -2.7871 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0244 -3.1230 3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5535 -2.5922 4.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5722 -1.7287 4.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8222 -0.9783 5.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0083 -0.4620 3.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6885 0.0341 2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9608 -1.3129 3.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9883 0.6185 5.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8930 0.6581 7.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1187 -0.1610 7.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9247 -0.9305 7.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5383 0.3202 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0683 0.0236 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0737 -1.7119 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9011 -3.2033 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8313 -3.8256 3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0245 -2.9200 5.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4879 0.7396 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7246 1.2151 5.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1974 -0.1299 8.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6594 -1.5252 7.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9898 -0.0706 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4831 -1.4881 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7198 -1.7239 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6098 -0.6104 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8649 -0.8631 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7697 0.3027 -2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3368 -2.2320 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5173 -3.3314 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1762 -3.0998 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3928 -4.1179 -0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8200 -3.8877 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2775 -2.5109 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3585 -3.3749 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9082 -4.6961 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9844 -4.6295 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2414 -4.8310 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0497 -3.7513 -2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6112 -2.4625 -2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6331 0.2999 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2864 0.3990 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0019 0.2613 -3.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6739 0.2438 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2703 1.2235 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3674 -5.4674 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.0243 -3.9228 -3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C(=C(/C(=O)O)\Br)/Br
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9209 0.0376 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1918 0.0376 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9518 -0.9914 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3122 -0.9914 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0722 -2.0205 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3431 -2.0205 1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3622 -2.9819 2.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2922 0.3355 -0.1893 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9718 -2.3184 1.9276 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7268 0.7621 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8622 -3.6589 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CSC(=S)N1
+ OpenBabel08191913463D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 2.6910 -1.0420 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6640 -0.4250 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5460 1.0660 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2020 1.4590 -0.0150 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6960 -0.2020 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2580 -0.6510 0.0060 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4020 -1.0370 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9949 1.4602 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0473 1.4959 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3009 -2.0519 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1
+ OpenBabel08191913463D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0497 -0.0859 -0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3107 -0.0859 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8307 -0.0859 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4885 0.9949 -0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8035 2.1203 -0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5135 3.2867 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7844 3.2867 -1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8035 4.4532 -1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5135 5.6197 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3874 6.0890 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3874 5.3030 -3.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 6.7155 -2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5907 -1.3345 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6880 -1.1720 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5274 -2.3089 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1700 -3.5271 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0389 -3.6273 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2370 -2.5337 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0827 5.3176 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9224 6.9680 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7722 6.3119 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7722 4.9726 -3.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9224 6.1820 -3.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0827 4.5316 -2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9106 6.3851 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9106 6.9384 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0608 7.5945 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8831 -0.2686 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5209 -2.1720 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7353 -4.3894 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7742 -4.5708 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3194 -2.6494 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 9 11 1 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
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+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 14 15 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 30 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC=C
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9543 -0.0802 0.0385 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9143 -0.0802 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4210 -0.5010 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2031 0.3437 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2710 0.9030 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2710 -0.7672 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1625 -1.4616 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5598 0.0475 -3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4616 1.3043 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C
+ OpenBabel08191913463D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9326 -0.0512 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4260 0.0775 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9326 -1.0943 -2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4426 -2.3519 -1.7232 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9898 -3.5183 -2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7951 -3.4668 -3.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6849 -4.6898 -1.6835 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1437 -4.7881 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7280 -3.6621 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4354 -2.4185 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9601 -1.3635 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9547 -3.8197 1.4101 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4567 -6.1559 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4260 -0.9656 -3.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5760 -0.9666 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5760 0.7737 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0026 -0.0512 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 0.0775 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7826 0.9929 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0026 -1.0943 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0991 -5.5373 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8987 -6.7732 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4472 -6.6103 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1391 -6.0471 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7826 -0.0502 -4.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7826 -1.7905 -4.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -0.9656 -3.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)c1cscn1
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0366 -0.0664 -0.0652 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4066 -0.0664 -0.0652 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0197 -0.0861 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1416 -0.0428 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8305 -0.8120 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7680 -0.4646 3.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5787 0.4887 2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2089 0.7594 1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7267 1.1587 3.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8442 2.5098 3.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3217 2.8758 4.5274 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6835 1.1842 4.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7945 0.4304 3.9755 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0431 -1.5334 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8258 -0.8768 4.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1297 3.2380 3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5670 0.7895 5.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 17 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9855 -0.0818 0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2505 -0.8943 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0651 -0.8943 -0.9243 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9855 -1.7068 -1.9043 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4055 -1.7068 -1.9043 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0634 -0.9796 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3034 -0.1394 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9836 0.6125 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5036 0.6125 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3033 0.7126 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6159 0.8099 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5104 0.7637 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1902 0.6516 2.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6414 0.8246 2.6349 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.4398 0.7750 3.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9208 0.9367 2.1579 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.5834 -0.9796 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2636 -1.7315 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5036 -2.5717 -2.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4487 -2.1240 -3.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0425 -3.2177 -4.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8858 -4.2457 -4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8183 -3.8563 -3.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8128 -5.5793 -4.7920 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.6253 -6.4431 -4.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8369 -5.8571 -5.7125 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.4755 0.4820 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0055 -0.0818 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5751 -0.3305 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4755 -2.2706 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2334 -0.1394 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4486 1.2039 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 0.7179 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5204 0.9024 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1184 -0.3882 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3336 -1.7315 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0081 -1.1498 -3.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2245 -3.2304 -5.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 28 1 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+M CHG 4 14 1 16 -1 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 25 27 0 0 1 0 0 0 0 0999 V2000
+ 1.0186 0.0912 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5490 0.0912 0.0366 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0675 -0.4245 1.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7389 -1.7111 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9272 -2.9478 0.8754 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.1159 -3.2916 -0.6256 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.4352 -2.1541 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0389 -0.7896 -1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5424 -4.7009 -0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9551 -5.3416 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4975 -4.1998 1.5844 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0265 -4.3448 3.2948 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0173 -4.1820 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1340 -5.4788 -1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8163 -4.9571 -3.5131 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9119 -5.5185 2.3696 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5640 -6.1466 1.4416 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2229 -6.5624 0.4108 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7784 -4.7036 -0.9150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4039 -1.9349 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1835 -1.5221 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9496 -2.7609 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0753 -3.3467 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4422 -2.1144 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4693 -2.3454 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)Cl
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 3.4460 -0.1680 0.0290 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7450 0.1800 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3380 1.5000 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0250 1.8130 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9450 0.7560 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5000 -0.5620 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8420 -0.8670 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6380 -1.8750 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6400 1.0870 0.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0663 2.2838 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3559 2.8305 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1764 -1.8832 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C[C@@H]1COCCN1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO
+ OpenBabel08191913463D
+
+ 80 85 0 0 1 0 0 0 0 0999 V2000
+ 4.0394 -6.2464 -4.1829 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6644 -5.0782 -3.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2123 -3.6699 -3.5417 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9101 -2.6633 -4.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(Cc1cccc(c1)OC)C
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9183 0.0539 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1445 0.0539 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4867 3.4273 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3780 1.9527 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5519 7.4946 -4.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6811 1.1612 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6811 0.0975 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6811 1.8298 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[C-]#[O+]
+ OpenBabel08191913463D
+
+ 2 1 0 0 0 0 0 0 0 0999 V2000
+ 0.9315 -0.0343 -0.0643 C 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.1496 -0.0343 -0.0643 O 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl
+ OpenBabel08191913463D
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9534 0.0676 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9733 -2.7732 0.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6833 -1.5543 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2877 -0.6493 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9285 0.5341 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0320 0.8614 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4508 -0.0939 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7365 -1.3015 0.9804 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4873 0.1840 1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9095 -0.7712 2.6638 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1855 -2.0394 2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6143 -2.1133 4.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7465 -2.0377 5.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6700 -3.1613 5.0371 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7650 -3.0882 6.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5136 -1.7769 5.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1826 -1.6904 4.1933 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7196 2.2846 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.2840 1.6752 2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3602 5.3035 0.9009 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7048 -0.5541 3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8577 -2.8573 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3885 -2.0926 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0873 -3.0364 4.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9421 -1.2954 4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3444 -2.0897 6.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2735 -1.1146 5.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0534 -3.1117 4.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4372 -3.9061 5.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3629 -3.1402 7.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3106 -1.7237 6.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8414 -0.9590 5.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1453 4.2015 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7580 3.1540 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6227 1.0066 3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)cc(c1)N
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ -1.5250 -2.5000 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7640 -1.1990 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4560 0.0240 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7220 1.2230 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4330 2.5530 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6740 1.1890 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3640 -0.0230 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6290 -1.2090 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7720 -0.0500 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2604 -3.0753 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2790 -3.0496 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5758 -2.2987 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5250 0.0425 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1798 3.1008 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1333 3.1099 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4904 2.3919 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2224 2.1070 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1461 -2.1457 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2628 -0.9422 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3000 0.8226 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c(Cl)cc(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9409 0.0140 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2309 0.8480 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7712 0.3905 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3471 -1.2866 1.5007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3087 1.1851 2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9065 2.4356 2.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0919 2.9599 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6731 2.1567 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9578 2.7912 -0.1029 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6259 4.6443 2.1379 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6605 3.4552 3.9708 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9409 0.0140 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0875 0.8065 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Oc1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0964 -0.0171 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5897 -1.1932 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1410 -0.9897 1.8591 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9327 -2.5193 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4594 -3.6180 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8664 -3.5693 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4648 -4.6706 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7463 -5.8023 2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6128 -5.8866 2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2348 -4.7837 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5421 -4.7998 1.0988 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2375 -5.8869 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7263 -7.0271 2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4217 -7.0136 2.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7397 0.8960 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7397 -0.1024 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1664 -0.0171 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4423 -2.6902 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5004 -4.6263 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2218 -6.6275 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2652 -5.9038 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3455 -7.8805 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0069 -7.8631 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cc(F)c2c(c1)nccc2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0591 -0.0555 0.0585 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3891 -0.0555 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0332 -1.2049 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3537 -1.2728 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9563 -2.4583 0.0251 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0758 -0.1683 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4289 1.0835 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0385 1.1033 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1729 2.2310 0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4538 2.2011 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0800 1.0082 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4660 -0.1778 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4687 -2.1138 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5041 2.0303 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0214 3.1078 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9962 0.9784 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0332 -1.0240 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 13 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCOC(=O)C(=C)C
+ OpenBabel08191913463D
+
+ 42 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0265 -0.0264 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5198 -1.2995 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0264 -1.3660 1.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5198 -0.1596 2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0002 -0.1596 2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5069 -1.4326 3.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0002 -1.4991 4.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5069 -0.2927 5.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0269 -0.2927 5.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5336 -1.5657 6.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0602 -1.6279 7.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6642 -1.6399 7.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8383 -1.5951 6.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1575 -1.7065 9.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0415 -1.7545 10.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3369 -1.7194 9.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6698 0.8228 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6698 0.0204 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0965 -0.0264 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5502 -1.2995 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8765 -2.1487 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6698 -2.2622 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0964 -1.3660 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8764 -0.2064 3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8764 0.7366 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3569 0.6897 3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3569 -0.1127 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5769 -1.4326 3.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1502 -2.2819 2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3569 -2.3953 5.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0698 -1.4991 4.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1502 -0.3395 6.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1502 0.6034 5.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3836 0.5566 6.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3836 -0.2458 4.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6036 -1.5657 6.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1769 -2.4150 5.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6849 -1.8014 11.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0935 -1.7454 10.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7797 -2.5721 9.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7797 -0.8267 9.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5032 -1.7685 10.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 20 1 0 0 0 0
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+ 15 39 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)C(=O)C
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0784 0.0540 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3493 0.0540 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1093 1.2934 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1781 1.2191 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9242 2.4173 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4912 3.6030 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3904 3.6128 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6851 2.4600 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1093 -1.1854 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4738 -2.2217 0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6293 -1.1854 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4177 0.3357 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9078 2.3587 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9757 4.5073 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0737 4.5314 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7860 2.5026 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9860 -1.0048 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9860 -0.4162 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9860 -2.1352 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
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+ 9 11 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)c(C)c1c(c2)cccc1
+ OpenBabel08191913463D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9659 0.0307 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4592 -0.8786 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7739 -2.2316 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5118 -3.1229 2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0831 -2.6774 3.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4091 -1.2526 3.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1153 -0.3833 2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9706 -0.7998 4.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3082 0.6751 4.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2329 -1.6444 5.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9082 -3.0688 5.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3474 -3.5219 4.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2033 -3.9376 6.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7772 -3.4624 7.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1017 -2.1209 7.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8513 -1.1885 6.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6092 1.0260 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6092 -0.3246 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0359 0.0307 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2338 -2.5759 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7549 -4.1570 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3432 0.6594 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4144 1.2563 4.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9984 0.9599 3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7496 0.8476 5.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1104 -4.5605 4.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9726 -4.9792 6.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9881 -4.1469 8.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5536 -1.8024 8.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1035 -0.1583 6.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cnc2c1ncnc2N
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9895 0.0584 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5162 -0.7701 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0229 -2.1884 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0229 -2.1884 0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0229 -2.1884 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0229 -2.1884 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0229 -2.1884 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0229 -2.1884 0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9895 0.0584 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8729 -0.3961 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5538 -0.7701 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 30 1 0 0 0 0
+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(S)C
+ OpenBabel08191913463D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9402 -0.0699 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4336 -1.1379 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0369 -2.7592 -0.4624 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0864 -1.1379 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5836 -0.2766 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5836 0.8885 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0102 -0.0699 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7902 -0.9313 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3969 -2.7592 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4431 -0.1794 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4431 -1.8897 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4431 -1.3446 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc2c1cc1ccccc1c2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0235 -0.0878 0.0418 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8035 -0.0878 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4991 -1.2578 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8811 -1.2609 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5825 -0.0929 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8949 1.0771 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4979 1.0802 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8233 2.2842 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5015 3.4862 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8106 4.6562 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5087 5.8242 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8917 5.8231 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5896 4.6541 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8985 3.4851 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5773 2.2801 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9641 -2.1637 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4113 -2.1697 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6524 -0.0962 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8269 2.2857 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7406 4.6591 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9761 6.7316 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4246 6.7293 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6596 4.6557 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5755 2.2787 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 12 13 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3
+ OpenBabel08191913463D
+
+ 29 33 0 0 0 0 0 0 0 0999 V2000
+ -4.2680 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5240 0.2530 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4880 1.1590 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1700 0.7060 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9080 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9860 -1.5840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6480 -1.1440 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4164 -2.5655 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1527 -2.9182 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6900 -1.5820 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8350 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3710 -0.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1580 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1300 1.6120 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3330 1.7180 -0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3580 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7460 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5780 -0.1000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0570 -1.3850 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0844 -1.8076 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5350 0.6035 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6940 2.2090 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8009 -2.6379 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2450 -3.2425 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8128 -3.7603 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3233 2.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1619 1.9839 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6387 0.0404 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7167 -2.2274 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
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+ 17 18 2 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 28 1 0 0 0 0
+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0667 0.0646 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5600 -1.0458 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1706 -0.7654 1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9152 -2.4441 0.5867 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7603 -2.7685 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4425 -3.8302 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2409 -4.1474 -2.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3954 -3.3998 -2.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7399 -2.3039 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9153 -1.9881 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2690 -0.8869 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4474 -0.2110 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2785 -0.4805 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9004 -1.5514 -2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6994 -1.8603 -3.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3103 -2.9507 -4.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2331 -3.6845 -3.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8569 -1.1285 -3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2223 -0.0833 -2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4201 0.1905 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6232 -1.4381 -4.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7100 1.0077 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7100 -0.0969 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1367 0.0646 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5752 -3.1893 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5730 -4.4163 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9805 -4.9948 -3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6364 -0.6039 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7482 0.5563 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8951 -3.1809 -5.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0025 -4.5203 -4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1177 0.4800 -2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7109 0.9727 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4564 -0.9162 -4.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O
+ OpenBabel08191913463D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0068 -1.2574 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8349 -1.5314 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5518 -2.7283 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4081 -3.6402 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5641 -3.3380 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8422 -2.1535 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9577 -1.8413 2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8348 -2.6820 3.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5872 -4.7529 4.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9493 -4.3815 5.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5535 -3.1406 6.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7629 -2.2838 4.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3887 -2.6845 3.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7911 -3.9147 3.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4237 -4.3330 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9988 -5.5095 1.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1163 -4.8708 -0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7763 0.8984 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9331 -0.8336 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2160 -2.9406 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7709 -5.0370 6.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8561 -2.8514 7.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2081 -1.3236 5.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5654 -2.0263 2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0070 -5.5261 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 25 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)N(c1ccc(c(c1)Cl)Cl)O
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0295 0.0291 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5229 1.4507 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2078 1.7428 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8780 2.4878 0.7076 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7231 2.1499 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3989 2.6427 3.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1755 2.3441 4.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3026 1.5626 4.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6738 1.0803 2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8594 1.3791 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1310 0.1929 2.6295 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2451 1.1848 5.4588 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4213 3.7691 0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6729 -0.5815 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6729 -0.3610 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0995 0.0291 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5357 3.2651 3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9035 2.7146 5.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1198 1.0086 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7546 4.3398 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1
+ OpenBabel08191913463D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ 0.5512 -1.0668 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8665 -0.0995 -4.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2964 -2.4590 -5.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3204 -3.9033 -4.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4699 -4.6858 -5.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6801 -2.1552 -6.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6575 -0.7645 -7.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2544 0.1993 -6.1968 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0886 -0.4569 -8.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0807 0.8575 -8.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4860 1.1302 -10.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9058 0.1068 -10.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9231 -1.1965 -10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5148 -1.4991 -9.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5312 -2.8838 -8.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1325 -3.2074 -7.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0245 -0.0803 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9078 -2.0291 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5188 -1.0668 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7125 1.3532 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4101 1.9273 -4.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4704 -2.7939 -2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3198 -4.2810 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9788 -3.9526 -3.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5359 -4.3328 -5.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7604 1.6524 -8.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4768 2.1387 -10.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2192 0.3336 -11.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2481 -1.9781 -11.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8574 -3.6604 -9.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1536 -4.2269 -7.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(c1ccccc1)C(=O)NCc1ccccc1
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9223 0.0554 -0.0297 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7023 0.0554 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2089 1.4373 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4622 1.6300 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2089 -0.3068 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9396 -1.3341 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8538 0.5311 2.5113 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0087 1.7193 2.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7420 1.5751 3.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0537 2.7109 3.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9211 2.4737 4.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4169 1.2858 4.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7287 0.2043 4.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3182 0.3621 3.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0589 -0.6623 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0685 0.8271 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9092 3.1882 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3494 5.0059 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1470 4.5594 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3775 2.2679 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1938 0.2879 3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5437 2.5906 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7502 1.8144 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2421 3.6798 3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2816 3.3153 5.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3092 1.1757 5.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0094 -0.7792 4.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7963 -0.5002 3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O
+ OpenBabel08191913463D
+
+ 24 23 0 0 1 0 0 0 0 0999 V2000
+ 2.0527 -3.0027 1.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1568 -1.7760 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1407 -0.8100 0.7612 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0658 -1.5842 -0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.8266 -0.6115 -1.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8569 0.2243 -1.8693 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0245 0.9746 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9981 -0.6912 -2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6402 0.2867 -0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2985 -2.4622 -0.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8950 -0.1622 1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4513 -1.3349 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6045 -0.0786 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7596 -2.1525 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4629 -1.1512 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4062 0.8917 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8568 1.9477 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3155 -0.1028 -3.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6254 -1.2565 -3.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4489 -1.3586 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1401 0.9445 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0336 0.8011 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6501 -1.9311 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5451 -0.8179 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 13 1 6 0 0 0
+ 3 11 1 0 0 0 0
+ 3 2 1 0 0 0 0
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+ 4 14 1 1 0 0 0
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+ 8 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9414 0.0503 -0.0635 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7214 0.0503 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4229 1.2562 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7058 2.5473 -0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5352 3.7687 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9337 3.6354 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5169 2.4202 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8254 1.2609 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5068 0.0474 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8081 -1.1396 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4166 -1.1447 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5320 -2.6893 -0.0483 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6943 -2.6833 -0.0822 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2866 0.0293 -0.0899 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7197 4.7806 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4944 4.6435 -0.0900 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1181 6.0347 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7239 6.1518 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9420 5.0324 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1685 5.1843 -0.0505 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9679 7.7633 -0.0621 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1285 7.5001 -0.0825 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9739 0.0842 -0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5006 -0.6326 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0073 0.0320 -2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0073 0.0320 -2.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0073 0.0320 -2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0073 0.0320 -2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0073 0.0320 -2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0073 0.0320 -2.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9739 0.0842 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8573 -1.6405 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5694 -0.6326 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1C(C1c1ccccc1)c1ccccc1
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8733 -1.0026 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6038 -2.1838 -1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7424 -2.7792 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8797 -2.1503 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0572 -0.9552 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0328 -0.3733 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8053 -1.1207 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5630 -2.3391 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7297 -2.9852 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8908 -2.3867 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0436 -1.1552 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9827 -0.5167 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2758 -0.7919 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3237 -0.7085 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6234 -2.6076 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6775 -3.8106 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6224 -2.5544 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0074 -0.4659 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1705 0.5957 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5825 -2.7542 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6668 -4.0314 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6700 -2.8410 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0031 -0.6819 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1065 0.4763 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3
+ OpenBabel08191913463D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9282 -0.0673 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4549 -1.4026 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9615 -2.2067 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7111 -3.5412 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9944 -4.3389 -2.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7431 -5.7168 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0327 -6.4645 -3.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5771 -5.8853 -4.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5454 -3.7361 -3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5110 -1.5833 -2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3044 2.5778 -2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3335 0.4535 -3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6344 -0.3571 -4.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3743 -1.7377 -4.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6568 -2.5419 -5.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4061 -3.8718 -5.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9282 -0.0673 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8115 -1.8427 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6151 -1.4026 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2950 -3.9927 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3260 -6.1901 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8319 -7.5155 -3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7993 -6.4900 -5.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0821 0.2084 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5444 2.5922 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5017 3.6294 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0060 2.2984 -4.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0750 -2.0922 -6.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6277 -4.4592 -6.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2
+ OpenBabel08191913463D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0067 -0.0717 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5333 0.7035 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0155 1.5836 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2447 3.0435 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8819 3.0459 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1399 1.8798 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2968 1.7007 0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2463 4.1926 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3433 5.3575 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0014 4.2013 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3883 4.2352 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0842 5.3740 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4381 6.5110 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0944 6.5143 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4093 7.7646 -2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6250 8.9101 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2463 7.7655 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0067 -0.0717 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3436 0.3865 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4942 1.6554 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8480 2.0567 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2620 1.5451 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8105 4.1798 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1nccc2c1[nH]c1c2cccc1
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0771 0.0348 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5704 -0.2350 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1797 0.7951 -2.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2400 0.5712 -3.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2707 -0.6918 -3.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1236 -1.7743 -3.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5544 -1.5554 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8806 -2.7221 -1.2846 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7129 -3.7514 -2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2162 -3.2097 -3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0412 -4.0970 -4.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1761 -5.4213 -4.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6337 -5.9083 -3.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9022 -5.1251 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7204 -0.7282 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7204 0.9878 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1471 0.0348 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5412 1.3981 -4.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5962 -0.8536 -4.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2182 -2.8176 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4033 -3.7347 -5.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0195 -6.1009 -5.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2624 -5.5565 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 22 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC
+ OpenBabel08191913463D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9596 0.0571 0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1858 0.0571 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5269 -1.0999 -2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7276 -0.8541 -3.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0094 -1.1327 -2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4551 -1.4696 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6938 -5.1304 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2826 -5.1326 -3.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C
+ OpenBabel08191913463D
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 0.9964 -0.0998 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4898 -0.0476 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7001 -4.2972 -3.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7729 -3.8200 -4.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8795 -2.4584 -4.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0018 -1.6479 -3.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7973 -4.7051 -4.6061 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8166 -4.2089 -5.1806 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8411 -5.0940 -5.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3469 -4.8857 -7.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4906 -5.6640 -7.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.2724 -6.9259 -5.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6577 -2.0176 -4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9122 -4.1985 -7.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0995 -5.3594 -8.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 19 1 21 -1 24 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)oc(=O)cc2CBr
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0487 -0.0480 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5753 -0.8342 1.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0517 -3.1428 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8249 -4.2956 0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3400 -5.7981 0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0408 -7.3182 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3483 -6.8713 3.7554 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6920 0.9554 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6920 -0.4588 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0622 -2.8298 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4728 -5.1907 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9584 -1.8603 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6182 -7.6225 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2306 -7.3623 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5319 -8.2681 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)nc1c(n2)cc(cc1)N
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9939 0.0291 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2589 -0.5436 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1384 -1.3899 3.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6022 -1.7386 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8610 -1.2869 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7037 -2.4674 1.9841 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3758 -2.8752 3.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9146 -2.5281 4.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8147 -1.8004 4.5596 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6585 -2.9816 5.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7800 -3.7253 5.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2532 -4.0774 4.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5952 -3.6805 2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5235 -4.1762 6.5174 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3973 -0.3515 4.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1782 -1.5276 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3354 -2.7371 6.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1429 -4.6663 3.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9684 -3.9554 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3689 -4.7361 6.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1940 -3.9293 7.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3
+ OpenBabel08191913463D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9301 -0.0387 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1185 -1.8221 3.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1067 -2.6656 2.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9438 -3.7007 3.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7931 -4.2744 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5195 -3.6080 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4327 -2.5931 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7843 -1.6988 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1457 -1.6256 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8931 -2.9756 -1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6141 -1.2604 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2914 -0.5677 -1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6734 -5.2692 2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7159 -5.7001 3.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8773 -5.1359 4.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9937 -4.1406 4.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4201 0.5367 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4000 -3.1463 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1898 -4.3298 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4945 -3.7204 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1476 -2.9241 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7919 -0.3100 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8686 -1.2089 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2155 -2.0051 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4692 0.3827 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5458 -0.5162 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3237 -5.7077 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3994 -6.4717 4.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9136 -5.4723 5.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 2.4310 -0.6990 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.7070 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2590 -1.3940 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4200 -0.6910 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 0.7130 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2280 1.3850 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3597 -1.2290 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3511 1.2538 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2488 2.4561 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2708 -2.4645 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2897 -2.4634 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3483 -1.2227 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3647 1.2496 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2282 2.4548 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 11 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9011 0.0122 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4277 -0.8049 1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1421 -0.2944 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4455 -1.1040 3.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0570 -0.4911 4.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3350 0.8581 4.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0024 1.6293 3.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3973 1.0560 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9671 1.4535 5.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5444 1.0121 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5444 -0.3720 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9711 0.0122 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2162 -2.1492 3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3129 -1.0795 5.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2130 2.6783 3.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1272 1.6639 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1696 2.4328 5.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0451 0.0069 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3351 -0.8942 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7562 -1.0408 2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0146 -1.7604 3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -2.3508 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5799 -2.2799 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8223 -1.5088 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7725 -3.0137 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6245 -3.5399 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2005 -3.5455 3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0203 -3.0086 3.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8759 -4.0669 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2478 -4.1449 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3689 -3.7454 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1017 -3.2254 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3935 -3.0865 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2553 -3.3510 -2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4365 -3.7667 -2.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5997 -4.1740 -3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0451 0.0069 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6699 -0.5844 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3516 -1.8750 4.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1369 -1.3928 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8304 -3.9856 4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7056 -3.0812 4.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5428 -4.4090 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2180 -4.5147 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5715 -3.7705 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0219 -2.0882 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8435 -4.1266 -3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4062 -2.4627 -3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9123 -3.3568 -3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3333 -5.0054 -3.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4003 -4.4563 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2
+ OpenBabel08191913463D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0351 -0.0086 -0.0932 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4051 -0.0086 -0.0932 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0182 -0.6972 -0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1401 0.8169 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1186 1.6474 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7851 2.5559 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4727 2.6551 2.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4763 1.8071 3.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8019 0.8816 2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8048 0.0464 2.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4906 0.1257 4.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1478 1.0463 4.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1484 1.8898 4.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8221 2.8171 5.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8128 3.6534 4.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1299 3.5753 3.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4744 2.8854 6.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1271 2.1382 8.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3773 2.4585 9.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0994 3.6436 8.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3663 1.5860 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5417 3.1843 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2933 -0.6564 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7345 -0.5166 4.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3204 4.3590 5.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8866 4.2173 2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0747 0.5047 6.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 1.2025 8.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4028 2.9131 8.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0307 1.6115 9.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0919 2.6785 10.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5828 4.3387 9.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6659 4.6833 7.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 36 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](CNC[C@H](O)C)O
+ OpenBabel08191913463D
+
+ 24 23 0 0 1 0 0 0 0 0999 V2000
+ 4.8794 1.6979 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3803 1.5566 -1.4922 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.1029 2.5488 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1769 2.7507 -3.5125 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7282 3.7617 -4.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0827 3.3635 -4.9892 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.6476 4.4639 -5.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9104 2.1932 -5.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7790 0.2362 -1.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6445 1.6844 -2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 2.6209 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3874 0.8820 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6278 1.7537 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2324 3.4717 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0486 2.2148 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0534 1.8709 -4.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0542 3.9087 -5.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8577 4.6847 -3.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7319 3.0777 -4.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5729 4.4604 -6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8639 1.9129 -6.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4848 1.3640 -5.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2612 2.4790 -6.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5478 0.0520 -2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 8 23 1 0 0 0 0
+ 9 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)[nH]cn2
+ OpenBabel08191913463D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 2.1690 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1320 0.7270 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9420 1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2360 0.6780 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1810 -0.7150 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0110 -1.4070 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5030 -1.1280 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2600 -0.0130 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5650 1.1040 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1159 -1.1542 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0512 1.2739 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9234 2.4848 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0374 -2.4766 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8389 -2.0907 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3298 -0.0344 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O
+ OpenBabel08191913463D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0168 -0.0822 0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3068 -1.2250 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9423 -2.2478 -0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2132 -1.2250 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7032 -1.0243 0.9716 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5483 0.1362 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9719 0.3097 2.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9155 1.1286 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7322 1.7019 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8507 2.4292 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2299 3.6133 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7146 4.1947 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5558 5.6237 0.4638 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9952 3.6146 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3676 2.4605 2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5453 1.8781 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3074 0.3853 2.1888 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1895 4.3153 3.2323 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7198 -0.1008 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2132 -0.3083 -2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7198 -1.6400 -3.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4505 -1.6743 -4.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3768 -2.8459 -2.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0168 -0.0822 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5698 -2.1625 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4568 -1.6903 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4505 0.6231 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5307 1.9008 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4694 4.0624 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5796 2.0273 3.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7898 -0.1008 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3632 0.8367 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5698 0.4831 -3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1432 -0.3083 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7101 -3.7220 -2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 23 1 0 0 0 0
+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=O)(SC)OC
+ OpenBabel08191913463D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9386 0.0493 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4652 -1.2400 -0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0419 -1.6445 -2.0026 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3003 -1.1724 -2.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6415 -0.2728 -1.7701 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5278 0.5167 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6186 -2.0491 -3.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8665 -0.8582 -4.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5819 0.2995 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5819 0.7705 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0086 0.0493 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5967 1.0379 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5845 -0.2301 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3352 1.2090 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9599 -0.2961 -4.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6031 -0.2728 -3.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2231 -1.1084 -5.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccnc2c1cccc2
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9364 -0.0142 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4297 -0.7029 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0126 2.0569 3.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5437 1.4928 4.7219 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6383 -1.8336 5.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3859 -0.4834 5.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5797 0.9943 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5797 -0.5380 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0064 -0.0142 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6403 -0.7029 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7864 -1.7115 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2519 1.8955 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8159 3.1078 3.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5447 -2.6114 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0771 -2.3048 6.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6304 0.0937 6.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C
+ OpenBabel08191913463D
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
+ 1.0715 0.0654 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2429 2.9152 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2203 0.2701 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2921 -1.0521 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0242 -2.1317 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7420 -1.9310 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9656 -0.6635 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1658 3.0577 -3.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4346 1.4339 -5.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5051 1.1406 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7267 1.0945 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6258 -1.1865 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2657 -3.1109 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2169 1.2265 -6.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7924 4.1693 -7.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4266 -0.4796 -5.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5204 0.7077 -5.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2999 2.3429 -9.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9315 1.9367 -8.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3656 3.5841 -8.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)[CH-]CCC
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9437 0.0826 -0.0025 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3137 0.0826 -0.0025 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0487 -0.7773 -0.9412 C 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6815 -0.4005 -2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0487 1.0531 -2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5431 1.2407 -2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1006 -0.6452 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2165 -1.0264 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6295 -0.5325 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7902 1.3184 -3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5137 1.6790 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0781 0.6148 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8016 2.2639 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8016 0.9754 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 1 -1 2 1 4 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9168 0.7990 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5016 2.2630 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9890 2.9906 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4679 2.2938 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8696 0.8237 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9374 -1.3330 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6043 -2.1768 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1005 -3.4656 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9463 -3.9039 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2805 -3.0691 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7603 -1.7706 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9856 0.7492 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5194 0.3177 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4327 2.3083 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9182 2.7369 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6265 3.9971 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0589 2.9900 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3995 2.3523 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8719 2.7780 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4072 0.3640 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9358 0.7565 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9578 -1.8342 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8262 -4.1232 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9092 -3.4163 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0054 -1.1069 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1686 -5.7361 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC
+ OpenBabel08191913463D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9433 -0.0433 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4366 -1.2808 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4102 -0.7515 4.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9224 0.5105 5.6774 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6810 -0.0540 6.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7886 -1.1690 5.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2716 -1.5440 4.4602 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2869 -2.1299 5.2562 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6818 0.5305 6.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1267 0.5667 8.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0088 1.9443 6.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3699 -1.2743 2.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8432 -2.6130 2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3366 -3.3296 3.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5866 0.8328 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5866 -0.0482 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0133 -0.0433 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6334 -1.2808 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7933 -2.1569 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5707 -0.0647 6.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2378 1.1619 8.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8552 0.9921 8.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8965 -0.4286 8.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3995 1.9189 5.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7373 2.3698 7.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1199 2.5396 6.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4866 -3.1174 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9132 -2.6130 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2666 -3.3296 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6932 -4.3384 3.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6932 -2.8252 4.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)/C=C/c1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9431 0.0822 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2331 1.2797 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8685 2.3516 0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2869 1.2797 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9671 0.1325 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4871 0.1325 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1836 1.1613 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5616 1.1627 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2801 0.1274 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5647 -0.8977 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1817 -0.8933 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6281 0.1255 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9431 0.0822 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8219 2.1821 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4321 -0.7699 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6500 1.9437 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0921 1.9664 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0948 -1.6920 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6465 -1.6758 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1398 -0.6274 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1364 0.8770 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccc(cc1)F
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9146 0.0106 0.0509 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6946 0.0106 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2012 -0.5975 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0387 -1.9370 1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3517 -2.5082 2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8356 -1.7102 3.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0297 -0.3884 3.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6948 0.1819 2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1583 -2.2735 4.9467 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0512 -0.5665 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0512 1.0157 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6662 -2.5521 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2139 -3.5562 2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4306 0.2052 4.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)C
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 3.0690 0.3910 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5850 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1800 -1.5500 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1510 -0.5520 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7360 0.7870 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6350 1.1120 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7750 1.8790 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6140 -0.9170 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3211 0.9636 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8933 -2.0257 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4824 -2.5762 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6583 2.4998 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6525 2.4701 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7517 1.4421 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0755 -0.5166 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0888 -0.5112 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7159 -1.9821 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOCC(=O)O
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0835 0.0141 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5768 0.4220 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0501 1.7240 1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4701 1.7240 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9768 0.7382 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6338 0.9098 4.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7268 0.7080 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7268 -0.9670 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1535 0.0141 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4932 0.4220 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9335 -0.2719 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8268 1.4369 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8268 2.7051 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9671 0.2612 4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ 1.5571 -1.5987 1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2714 -2.9133 2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0047 -3.3987 3.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3669 -1.5654 3.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1407 -2.8920 5.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3862 -3.4517 4.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 -2.8987 5.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3420 -1.7419 6.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0911 -1.2073 6.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0096 -1.7666 5.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0586 -0.0724 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4009 -1.0089 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6432 -4.2791 3.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1704 -1.0191 3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8809 -0.0043 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5515 -4.2315 4.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3284 -3.4565 5.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2109 -1.2495 6.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9523 -0.3410 7.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0532 -1.2910 5.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)Cc1ccccc1
+ OpenBabel08191913463D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0014 -0.0617 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5114 -1.3915 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1922 -3.1277 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0086 -1.3915 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5152 -0.3544 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9164 0.8892 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4960 1.8838 -2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2704 1.6369 -3.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7760 0.3702 -3.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3564 -0.6238 -2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6614 0.1651 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3652 -2.3595 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3652 -1.1536 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0905 1.0803 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2928 2.9070 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4902 2.3879 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5091 0.1497 -4.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7107 -1.6240 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1N)c1ccc(c(c1)N)N
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ -1.8410 1.3290 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5710 0.6910 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4940 -0.7350 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6350 -1.4880 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6928 0.7686 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9005 2.3472 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7277 1.3568 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8251 -2.4273 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5741 -2.5062 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5472 -1.0317 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8941 -2.3025 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2420 -3.7271 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2c(O)cccc2c2c1cc1ccccc1c2
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9563 -0.0763 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4496 0.7612 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0708 5.1868 -3.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5592 4.9737 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4436 3.1858 -4.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1332 2.3562 -3.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1557 0.9795 -3.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1352 0.1776 -2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1009 -1.2195 -2.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6969 -1.7496 -3.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1911 -3.0387 -3.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9721 -3.5318 -4.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2618 -2.7394 -5.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7712 -1.4468 -5.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9894 -0.9491 -4.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4724 0.3596 -4.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5996 -1.0800 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3033 4.7669 -3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4255 4.2514 -4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9708 -3.6528 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3534 -4.5303 -4.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8674 -3.1268 -6.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9965 -0.8356 -6.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2
+ OpenBabel08191913463D
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
+ 1.0858 -0.0430 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(=O)OCC
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9460 -0.0841 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4393 -0.5960 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9459 0.3073 2.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4393 1.7224 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2914 2.2832 3.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7823 2.4179 1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3090 3.7400 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2110 3.7400 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5893 0.9121 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5893 -0.7199 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0160 -0.0841 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6307 -0.5960 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7960 -1.5922 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5893 -0.0531 3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0159 0.3073 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6657 4.3758 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6657 4.1003 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5677 3.3796 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5677 4.7362 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5677 3.1041 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C
+ OpenBabel08191913463D
+
+ 66 69 0 0 0 0 0 0 0 0999 V2000
+ 1.0033 -0.0656 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5299 -0.7596 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3814 0.2212 2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3269 1.4066 2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5090 2.6877 2.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8608 -1.8924 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8190 -1.4226 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2769 -1.7200 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2050 -1.1984 -2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1094 0.0274 -2.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4881 4.1995 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3102 3.0710 -1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4474 5.1580 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4491 1.0394 -3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8452 2.4357 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1793 3.0616 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6049 4.4089 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0202 5.1370 -3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1693 4.3916 -3.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3481 4.3292 -2.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7931 5.7402 -2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9755 6.1188 -2.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4651 6.5480 -2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2290 6.6049 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1712 3.6822 2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6260 -0.2740 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9468 -2.2632 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7814 -2.6636 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8135 -1.0209 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1961 -0.9260 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5308 -1.9632 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1504 -0.2193 -2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5161 4.7691 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1642 0.3910 -4.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6129 3.0203 -4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8708 2.3903 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1498 3.1101 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4354 4.3655 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1904 5.1809 -3.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4617 4.9041 -4.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8561 3.3983 -4.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1571 3.8045 -3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0558 3.8166 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1802 7.5636 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6562 7.0727 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7574 7.0605 -3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2949 6.5040 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2757 6.6835 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2683 6.9312 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9891 7.2185 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9102 3.1763 3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6399 4.4485 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2
+ OpenBabel08191913463D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9497 -0.0835 -0.0223 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3197 -0.0835 -0.0223 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0547 0.9522 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3642 2.4162 2.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1542 4.2399 2.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9688 0.8540 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0904 2.6917 3.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4420 0.8455 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2294 2.7556 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6607 5.6394 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9948 4.6145 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OCC(COC(=O)C=C)(C)C
+ OpenBabel08191913463D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9458 0.0569 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2656 0.8379 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2544 0.8379 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8899 1.5675 1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9644 0.0226 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3844 0.0226 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8911 -0.4315 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3844 0.5185 2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8578 1.8303 2.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5147 2.4743 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7841 1.8766 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0214 3.8785 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8035 4.5183 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4111 -0.4315 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3844 -1.8357 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4108 -0.5575 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8006 1.4522 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7411 1.0111 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7411 -0.6461 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7411 0.1988 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3144 0.5185 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7629 4.3637 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1602 5.5067 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0620 4.0330 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7678 -1.1003 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7678 -0.7512 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7678 0.5570 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7411 -2.5045 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3144 -1.8357 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7411 -2.1554 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913463D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9774 0.0673 -0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2483 0.0673 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0083 -0.3562 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3281 -0.7353 2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0881 -1.1588 3.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6423 -2.2401 4.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0083 0.4909 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2863 -2.6112 5.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8473 -3.7276 6.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4589 -4.0916 7.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5685 -3.3737 7.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0560 -2.2488 7.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3901 -1.8520 5.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8225 -0.7502 5.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1736 -0.4149 3.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1518 -1.5409 7.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7430 -1.9442 8.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2664 -3.0553 9.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1976 -3.7634 9.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0783 -0.3562 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2581 -0.7353 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0115 -4.2964 5.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0968 -4.9417 7.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5046 0.4303 3.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5769 -1.3979 9.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7441 -3.3589 10.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8399 -4.6142 9.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc(c1C)O
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 0.3510 1.0638 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8001 1.6828 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C
+ OpenBabel08191913463D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
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+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2809 5.2958 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.4671 -5.2300 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7830 -7.0580 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8925 -6.7319 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4100 -4.3630 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5169 -3.7595 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1666 -5.4691 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1
+ OpenBabel08191913463D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 0.9384 0.0725 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C
+ OpenBabel08191913463D
+
+ 37 39 0 0 1 0 0 0 0 0999 V2000
+ 1.0150 0.0773 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6833 1.1649 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3268 2.6626 5.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5712 4.2271 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4861 5.2584 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0135 1.6400 2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OS(=O)(=O)c1ccc(cc1)C)C
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.0274 1.3038 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6426 -0.7993 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3841 1.3490 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3841 2.1539 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3841 0.4084 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1nc1c(N)cccc1n2
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ -0.7511 -2.9467 -2.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2582 -1.6309 -2.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6912 -0.6249 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1136 0.9527 -2.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6458 2.3187 -2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1180 3.3670 -1.7919 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6566 2.5994 -3.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6820 -0.0506 -3.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1423 -3.6985 -3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3737 3.1482 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4960 4.3131 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0529 3.5919 -3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9472 1.8789 -5.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1365 -0.3821 -5.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CC[C@H](c1ccccn1)c1ccccc1)C
+ OpenBabel08191913463D
+
+ 38 39 0 0 1 0 0 0 0 0999 V2000
+ -2.2961 -1.3145 -5.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5976 -0.4563 -4.6018 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7917 -1.2916 -3.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5244 -2.0844 -3.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0177 -0.6925 -2.7920 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.5243 -0.2916 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8938 -0.2417 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4182 0.0737 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5196 0.3069 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1701 0.2125 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6624 -0.0679 -0.4118 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5244 0.2986 -3.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9529 1.5579 -3.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5344 2.5074 -4.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2814 2.2041 -5.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7597 0.9244 -5.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3387 -0.0267 -4.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4793 0.4705 -4.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1101 -1.9891 -5.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4040 -1.8727 -5.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1548 -0.7065 -6.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0111 -0.6669 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6056 -1.9662 -3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6656 -2.6924 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3049 -2.7092 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5478 -0.4431 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4744 0.1337 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8721 0.5565 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4910 0.3720 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1450 1.7914 -3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3566 3.5431 -4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5004 2.9212 -6.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4722 0.6598 -6.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6701 -1.0386 -4.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5872 -0.0876 -4.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3380 1.0785 -5.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6987 1.0952 -3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8765 0.0114 0.0532 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.4933 -1.0483 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5571 1.2003 0.0682 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1cnccn1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9372 0.0461 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4305 1.2636 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9371 2.5270 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3748 3.6948 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6711 4.8658 -0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6395 1.2636 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7872 1.2314 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2844 3.6648 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7674 5.7403 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1scc(n1)c1scc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 2.1260 0.0590 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8100 -0.1810 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3370 1.1300 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6050 -0.0270 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1070 -1.2770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0031 -2.5047 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1522 -2.8554 -1.2485 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6049 -4.3124 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9155 -4.5017 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9987 -3.4765 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1127 -5.6582 1.5895 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.9361 -6.5192 1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3764 -5.7740 2.7390 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4692 1.0195 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6476 0.2127 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3432 -4.9913 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3628 -3.4510 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0467 0.0568 -0.0678 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1833 0.9579 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9470 -0.0693 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2179 -0.0693 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3600 -0.6661 -3.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7394 -1.3468 -2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0523 -1.1565 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0273 -0.8531 -4.9006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7529 0.0724 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7677 1.1047 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9419 0.7106 -4.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5698 -2.0211 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3450 -1.6882 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8185 -1.4960 -4.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7411 -0.3518 -5.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 0.5122 1.2688 1.0679 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1978 1.2688 1.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6711 2.2754 1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1644 1.9958 3.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6952 3.0581 4.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6529 4.3888 3.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2483 5.3971 4.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2934 2.7642 5.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3082 1.4479 5.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7481 0.3902 5.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2229 0.7031 3.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7428 -0.9937 5.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2265 -1.3806 6.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2352 -2.6814 7.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7656 -3.6697 6.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2647 -3.3289 5.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0822 0.0567 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3144 3.2307 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7411 2.2754 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9380 4.6156 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2255 6.4065 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1829 -0.1399 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2821 -2.4040 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7819 -4.6894 6.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6553 -4.0991 4.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 37 1 0 0 0 0
+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0363 0.0723 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3263 0.8990 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0176 1.9284 -3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9597 2.7552 -2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3042 2.6498 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6583 1.7188 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9788 1.6087 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3614 0.7460 1.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9184 2.3644 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1882 2.1865 2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2937 0.9635 3.8862 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1584 2.9654 3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8670 3.9284 2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6102 4.1107 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6386 3.3345 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3481 3.5168 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6116 4.5233 3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1420 5.2216 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 19 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)ONNCCc1ccccc1
+ OpenBabel08191913463D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0292 0.0281 -0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4592 0.8552 1.2925 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9694 0.1527 2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9693 2.2979 1.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2508 0.8552 1.2925 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7075 1.5178 2.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2341 2.8565 2.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7241 3.5675 3.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2175 2.8698 4.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9820 1.6632 4.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3611 1.7732 5.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3187 4.0563 5.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9539 4.0264 4.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0292 0.0281 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7275 1.5178 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2141 2.8565 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3675 4.5762 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7941 3.5675 3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5741 3.3873 5.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5741 1.8611 4.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5071 0.7325 4.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8836 0.8811 5.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1181 2.9085 5.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8178 4.9977 5.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4111 4.9435 4.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0326 0.0101 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5593 1.2714 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0659 2.3626 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5032 2.0637 1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4817 3.1671 2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4154 4.4304 2.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0436 4.6577 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9165 3.6197 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6125 3.9033 -1.2369 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.4734 5.0621 -1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4845 2.8730 -2.1307 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.7247 5.5329 3.2820 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.9159 1.4535 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5107 1.2714 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8278 1.0870 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5220 2.9638 3.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8487 5.6584 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 9 1 11 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ccc2c(c1C)nc(cn2)C
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9076 -0.0083 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4176 -1.3348 -0.3643 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4275 -2.1145 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4552 -1.4641 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6008 -2.2251 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3572 -3.5478 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1575 -4.1353 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2873 -3.4039 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8584 -4.1046 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9018 -5.4558 1.7872 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8000 -6.0989 2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9118 -5.5129 2.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1965 -4.2593 2.6115 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5394 -7.5430 2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5510 0.2212 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5510 0.7276 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3909 -0.4229 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5870 -1.8104 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6074 -6.0701 3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4409 -8.1424 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6368 -7.5985 3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3570 -7.9046 3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cccc2c1cccn2
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0355 0.0301 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5288 1.4561 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2018 1.7755 -1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0622 3.5735 4.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7972 3.1027 6.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8732 2.3723 5.7954 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1045 1.0476 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5376 0.3452 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3969 3.6120 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9238 4.1605 5.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC(C(=O)O)O
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9552 -0.0877 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2452 -0.9329 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2748 -0.9329 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7815 -1.3420 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2748 -0.3571 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1007 0.3068 2.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1213 -0.1788 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2015 -1.3420 0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9552 -0.0877 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6315 0.0484 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6315 -1.6262 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4248 -2.3233 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4546 0.4692 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5348 -0.4249 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C
+ OpenBabel08191913463D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+ -0.8669 -0.7127 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2937 0.2267 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3265 0.9714 2.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3115 2.7796 4.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5676 2.3167 3.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5728 3.1562 2.7364 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8688 4.3390 3.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9160 5.1886 3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1957 6.3130 3.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4703 6.6563 4.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4386 5.8908 5.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0791 4.7232 4.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0099 3.9420 4.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8650 4.3574 6.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8406 7.9174 5.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0743 -0.0322 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5644 -1.2329 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3393 0.4395 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4891 4.9495 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9935 6.9495 3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9010 6.1728 6.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7429 8.7661 4.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8518 7.8434 5.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1876 8.0303 6.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1
+ OpenBabel08191913463D
+
+ 52 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9630 0.8410 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5260 1.1400 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1850 -0.1660 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2920 -1.0770 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6264 -2.5076 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9815 -2.9164 0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9378 -2.0148 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3884 -2.4523 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7275 -3.4581 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7526 -4.0745 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1076 -5.0685 2.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4599 -5.5033 3.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.0962 -3.8840 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.7191 -2.2596 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0232 -0.7990 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9814 -0.2246 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.6906 -1.6296 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -11.1376 -4.6711 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.9088 -5.6337 0.5997 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.1844 -6.4396 1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.0425 -6.0373 2.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.6581 -4.6999 2.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0083 -0.4711 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7131 0.5505 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0729 -0.1657 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7135 -1.9393 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7664 -4.5124 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.4778 -3.1702 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2161 -7.4911 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.1400 -6.1947 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.3344 -6.0435 3.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2231 -6.7223 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1646 -3.9644 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 48 1 0 0 0 0
+ 28 49 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 50 1 0 0 0 0
+ 29 51 1 0 0 0 0
+ 30 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2
+ OpenBabel08191913463D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9875 -0.0949 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5142 0.2114 1.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8572 -0.6254 2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1223 -1.0014 2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0664 -0.4211 1.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4311 -0.8084 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5511 -1.9306 3.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6117 -2.5015 4.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2595 -2.0827 4.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0837 -1.1166 3.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4850 -0.6664 3.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8385 0.2871 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1528 0.6971 1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1235 0.1756 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7938 -0.7697 3.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4726 -1.2007 3.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1063 -2.2102 4.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9885 -2.6996 5.6693 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6955 -2.6438 4.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3238 -3.5466 5.8899 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9288 -3.9571 6.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9405 -3.4620 5.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6309 0.6402 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6309 -1.0608 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8204 -0.5873 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5127 -1.8589 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9886 -0.2708 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5810 -2.2176 3.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0929 0.7015 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4234 1.4231 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1366 0.5087 2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5497 -1.1715 4.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1685 -4.6905 6.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9479 -3.8056 5.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9956 0.0427 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4890 0.5254 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9623 1.8425 1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3584 2.0978 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1831 1.5559 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5618 1.8036 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1126 2.5728 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2980 3.1433 2.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8942 2.9141 2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0364 3.4534 3.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5616 4.1950 4.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9336 4.4753 4.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7881 3.9427 3.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6390 0.6954 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6390 -0.9498 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0656 0.0427 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5810 0.5254 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8456 -0.1273 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7727 0.9445 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1945 1.3847 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1692 2.7409 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8966 4.6142 5.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2949 5.0897 5.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8383 4.1314 3.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)/C=C/c1ccccc1
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0823 0.0079 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3532 0.0079 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1132 0.4175 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2316 1.2282 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0415 1.2378 2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6440 0.8379 3.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4949 0.0982 3.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7183 -0.0656 2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1132 -0.4018 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4330 -0.7684 -2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1930 -1.1780 -3.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8143 -0.6231 -4.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4218 -1.2310 -5.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5017 -1.9895 -5.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8630 -2.4507 -4.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2302 -2.0028 -3.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4622 1.7956 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0459 1.5939 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1918 1.0797 4.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1961 -0.3597 4.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7868 -0.5872 2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1832 -0.4018 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3630 -0.7684 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1249 0.1914 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9752 -1.0646 -6.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0636 -2.2302 -6.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6499 -3.1707 -4.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5762 -2.3215 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)CCl
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0190 0.0542 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5123 0.3665 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9857 -0.6192 -2.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3818 -0.8103 -2.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2076 -0.0990 -1.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8884 -1.8654 -3.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2951 -3.4667 -2.8658 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6623 -0.9083 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6624 0.7970 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0890 0.0542 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5577 0.3665 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8690 1.3291 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5318 -1.6456 -4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9584 -1.8654 -3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#CCOCC[n+]1ccccc1/C=N/O
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9434 -0.0485 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3605 -0.0485 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8805 -0.0485 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3538 1.1756 0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8805 1.3182 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3871 0.1605 2.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8971 -1.1068 2.2233 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.1826 -1.1809 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1074 -2.4073 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4418 -3.5088 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8673 -3.4756 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2328 -2.2400 2.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9952 -2.2054 4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3209 -3.3293 4.7581 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0081 -3.2981 5.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0134 -0.0485 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2372 -0.1559 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2371 -0.8635 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8105 1.3182 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2372 2.2406 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0305 0.2679 3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4571 0.1605 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7069 -0.3106 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7749 -2.4354 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3919 -4.4416 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9159 -4.3786 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2670 -1.2669 4.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2556 -4.1524 6.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 15 28 1 0 0 0 0
+M CHG 1 7 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=C(C)C(=O)C(=C1)C
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9390 -0.0579 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2099 -0.0579 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9034 1.1449 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1704 1.1943 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8883 2.5340 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9286 -0.0356 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0452 -0.0249 1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1923 -1.2796 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8923 -1.2414 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9286 -2.6092 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3991 2.0445 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8648 2.9409 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4008 3.2069 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9047 2.3972 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3907 -2.1440 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7509 -2.5544 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2942 -2.8250 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2592 -3.3844 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 9 15 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(CCCl)CCCl
+ OpenBabel08191913463D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9266 0.0211 -0.0645 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 0.0211 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2132 1.4197 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7232 1.8347 1.5699 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2132 3.1874 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7066 4.1570 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9266 4.1570 0.8165 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2532 1.8347 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7466 2.8043 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3399 2.3018 -1.0866 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0632 -0.6615 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0632 -0.2810 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2832 1.4197 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8566 2.1023 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8566 3.4894 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2832 3.1874 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0633 5.1416 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0632 3.8549 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8966 0.8501 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8966 2.1367 2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3234 2.8043 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1032 3.7889 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9541 -0.0090 -0.0884 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.0591 -0.8016 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9776 -0.9753 2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4822 0.7739 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7127 1.3605 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6584 1.3075 4.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2990 -0.7435 5.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9343 -2.7752 5.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5741 -3.7699 3.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 24 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)CN=N#N
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0748 -0.0642 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5848 -1.2246 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0915 -1.1459 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9352 -1.2246 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4252 -1.3006 -0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1182 -0.3919 -1.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8239 0.4791 -2.2419 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7348 0.7938 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0948 -0.0642 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9415 -2.1246 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8209 -1.0799 3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2918 -2.0692 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2918 -0.3245 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)nc(n2C)N
+ OpenBabel08191913463D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9331 -0.0238 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2231 -1.0655 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8899 -3.2317 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3725 -1.9177 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7806 -0.8324 -1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3489 -2.0477 -3.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4850 -3.3321 -3.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6194 -4.0560 -2.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4765 -5.5173 -2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4646 -3.8736 -4.2810 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9331 -0.0238 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5270 -4.3801 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1234 0.1660 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3965 -5.9802 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2337 -5.8036 -3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6953 -5.8318 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1025 -3.2449 -4.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5065 -4.8779 -4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913463D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9491 -0.0837 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3458 -1.5159 0.9480 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1847 -1.5159 0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9325 -2.9936 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1247 -4.0139 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0251 -3.4807 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2359 -4.1937 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5009 -3.6320 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6149 -4.3128 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4840 -5.5505 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2408 -6.1265 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1028 -5.4654 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2326 -6.0812 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3079 -5.3435 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5539 -5.9379 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7406 -7.2474 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4381 -7.4014 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5925 0.8146 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5925 -0.1354 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3915 -3.9934 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1845 -3.2688 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6073 -2.6770 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5865 -3.8834 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3560 -6.0640 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1523 -7.0811 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3726 -5.3808 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7042 -7.7017 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8400 -8.9888 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3726 -7.9694 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCn1c(CO)ncc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0199 0.0021 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5465 0.9511 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5235 0.9511 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4399 1.0657 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
+ OpenBabel08191913463D
+
+ 54 57 0 0 1 0 0 0 0 0999 V2000
+ -0.9941 2.5430 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1043 3.5339 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN=NC(OO)(C)C
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9346 0.0330 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4279 -0.0761 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9179 -1.3256 -1.9604 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1507 -2.8936 -4.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5779 -0.7997 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6421 -0.0761 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5074 -3.8032 -4.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0807 -2.8936 -4.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5341 -1.9518 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5341 -2.7078 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5341 -3.6941 -3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9183 0.0199 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4450 -0.9953 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7880 -0.9641 -2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5187 -0.0276 -2.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2814 -2.0509 -3.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5617 -0.1671 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5617 0.9720 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9883 0.0199 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6380 -3.0029 -2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7886 -2.0509 -3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6380 -1.8639 -4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 7 1 0 0 0 0
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+ 5 9 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(Cl)Cl
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9415 -0.0811 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7215 -0.0811 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2282 -0.1760 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6349 1.2186 -2.3624 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0082 -0.1760 -1.4289 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0782 0.8240 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0782 -0.9195 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8715 -1.0811 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C
+ OpenBabel08191913463D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ 1.0752 -1.3321 -3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0795 1.4514 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6219 0.4248 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4506 -1.0098 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8843 -1.9546 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3684 -0.8459 -2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7867 0.9034 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6739 -1.8353 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4830 -2.3791 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5592 -0.7430 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4442 2.3541 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9220 -1.4988 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3351 -1.3048 -3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3864 -0.6583 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0849 0.0110 -0.0517 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4549 0.0110 -0.0517 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.7695 -0.0476 -2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5315 0.7957 -2.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5055 -0.4479 -3.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3142 -1.2504 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8745 -2.2844 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)NN
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9330 0.0688 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4264 1.0694 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3043 0.6773 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7815 2.4907 -0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5979 2.9288 0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5764 -0.9088 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5764 0.3421 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0030 0.0688 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4415 3.1621 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0879 3.6151 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8443 2.1314 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)O)C
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 0.2476 0.8708 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3116 2.8308 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2708 2.1178 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5569 0.8901 2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9169 0.2800 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5191 0.1669 3.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9748 2.7814 4.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4726 -0.4698 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4231 2.6001 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2288 3.8924 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3057 -0.6270 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7396 -0.7771 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0291 2.8004 3.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7767 2.2283 4.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6141 3.7825 4.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)c1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9926 0.0475 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4859 -1.2530 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9926 -1.3818 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4859 -0.2102 2.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9341 -0.2102 2.9422 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6441 -0.0996 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0086 -0.0007 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1641 -0.0996 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8463 0.6643 2.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2477 0.6672 2.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9598 -0.0921 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2939 -0.8857 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8715 -0.8917 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1550 -1.6165 -0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8358 -2.3481 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2394 -2.4247 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5841 -1.2530 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7698 1.2728 3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0294 -0.0814 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2810 -2.9257 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)[nH]c1c2ccnc1C
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9004 0.0085 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1129 2.6555 2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5635 2.6899 3.7339 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3391 3.9491 5.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7833 3.4777 5.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5438 -0.2809 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1187 2.6879 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5810 3.9133 3.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6801 5.1602 5.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8133 2.4111 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(OC23CC(C(=O)C3C(C3(C(=C2)C)CC3)(C)O)C)C(C(C1O)O)O
+ OpenBabel08191913463D
+
+ 58 61 0 0 0 0 0 0 0 0999 V2000
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+ 0.5458 1.0369 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0525 0.8307 2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0525 0.8307 2.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0525 0.8307 2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0525 0.8307 2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0525 0.8307 2.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0525 0.8307 2.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0525 0.8307 2.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0191 -0.0142 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9025 1.9740 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5242 1.0369 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 29 1 0 0 0 0
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+ 17 41 1 0 0 0 0
+ 18 19 1 0 0 0 0
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+ 24 25 1 0 0 0 0
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+ 24 54 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 55 1 0 0 0 0
+ 26 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 28 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913463D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9918 0.0711 0.0698 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3618 0.0711 0.0698 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9749 1.1101 -0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0968 -1.1745 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6762 -2.3344 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5028 -2.2069 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8804 -3.5731 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9944 -4.5320 -1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8814 -4.8187 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3173 -3.5349 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4145 -3.5945 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8432 -2.4204 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1796 -1.1947 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6298 -0.0277 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6822 -0.0747 2.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3642 -1.2911 2.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9375 -2.4698 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5990 -3.6982 2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1489 -4.8619 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0958 -4.8129 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6829 -3.7266 3.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0910 -2.5688 4.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4522 -1.3626 3.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8461 -1.7929 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7668 -1.5684 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1416 -3.4927 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4121 -3.9427 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5723 -5.4425 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5762 -4.0813 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3228 -5.3952 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7468 -5.3606 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1301 0.9031 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0045 0.8197 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6487 -5.7931 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7738 -5.7055 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1974 -4.6464 3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9221 -2.6070 4.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7915 -0.4817 4.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O
+ OpenBabel08191913463D
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 1.0267 -0.0353 0.0897 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3967 -0.0353 0.0897 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0098 0.8961 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1317 -1.1520 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2586 -1.7751 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5956 -2.6754 -1.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6851 -2.6104 -2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7905 -1.6740 -1.7382 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6553 -1.2323 -2.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6737 -3.4561 -3.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9534 -3.2136 -4.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9164 -2.7212 -5.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0771 -2.4947 -6.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2980 -2.7408 -5.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3706 -3.2273 -4.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2188 -3.4854 -3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.4947 -4.4990 -4.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4145 -1.8087 -8.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5865 -4.8293 -2.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7815 -1.6006 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7429 -1.3654 -2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7755 -0.1983 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2447 -3.0698 -8.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1862 -2.5869 -9.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2507 -0.2568 -8.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3093 -0.7397 -7.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3650 -1.4401 -9.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3744 -5.0805 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0783 -0.0056 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5716 -0.9461 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1590 -1.9380 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9268 -0.7082 -2.4258 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7719 0.4392 -2.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4101 1.1958 -3.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0598 3.2549 -5.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2450 4.1809 -5.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9937 3.7663 -4.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3447 2.5857 -3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7039 1.8158 -2.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9130 0.7551 -2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2719 -0.0163 -0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1576 4.4601 -3.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5543 5.5460 -4.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8038 5.9507 -5.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6499 5.2681 -6.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7216 -0.3337 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7217 0.9847 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1483 -0.0056 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5868 -1.3394 -3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5242 0.9524 -4.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0400 2.7645 -6.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1471 3.8057 -5.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5926 2.0489 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6997 -0.7862 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7418 4.1496 -3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4463 6.0771 -4.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1161 6.7937 -6.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0708 5.5835 -6.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 30 1 0 0 0 0
+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)n[nH]c2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0317 0.0944 -0.0090 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4017 0.0944 -0.0090 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0147 -0.5980 -0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1367 0.9246 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6617 0.8823 2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3063 1.5322 3.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4984 2.2310 2.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9872 2.2444 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2749 1.5903 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1390 2.9253 1.5491 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3894 3.3368 2.8224 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4419 2.9507 3.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7752 0.3256 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9250 1.5161 4.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6198 1.6179 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2111 3.8846 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4250 3.1547 4.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C(=C)C)OCCCCCOC(=O)C(=C)C
+ OpenBabel08191913463D
+
+ 37 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0258 0.0558 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2967 0.0558 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0567 -0.8772 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4171 -0.8772 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2967 -1.8101 -1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0067 0.9274 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4267 0.9274 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2ccccc2c(c1)C
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ -0.7630 -1.6976 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9667 -3.5995 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 43 43 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3
+ OpenBabel08191913463D
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ 17 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(c(c1)Cl)Cl
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9840 -0.0178 -0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2740 -1.0631 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9094 -1.9987 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2460 -1.0631 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9371 -2.2246 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3270 -2.2390 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0182 -1.0725 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3443 0.1094 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9390 0.1015 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2348 1.5169 -1.4108 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7414 -1.1017 -0.6064 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9840 -0.0178 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3952 -3.1296 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8530 -3.1412 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4036 0.9999 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ncc2c(n1)CCC2
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0259 -0.0634 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5192 1.3476 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2732 2.4168 0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8460 3.7096 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3324 3.9448 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0856 2.8813 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6571 1.5833 -1.0176 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3150 3.3975 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0116 4.8802 -2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0056 5.2486 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6692 -0.7128 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6692 -0.4074 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0959 -0.0634 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4274 4.5336 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1995 3.2837 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4783 2.8531 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8827 5.5014 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5756 4.9939 -3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4861 5.7057 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2858 5.9518 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C
+ OpenBabel08191913463D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9502 0.0860 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4435 0.6174 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9501 2.0357 1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4435 2.9226 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9765 2.9226 0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4332 1.6443 0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4779 0.5385 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9016 -0.6474 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0165 0.8134 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5491 1.6598 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8928 1.9098 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7863 1.2838 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2430 0.4377 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8415 0.2383 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1544 -0.1675 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4918 0.0371 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0370 0.8653 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1725 1.4624 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7801 1.3965 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2534 0.0715 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4276 -0.8845 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7479 -0.2034 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5935 0.7104 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5935 -0.9124 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0202 0.0860 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6265 0.6174 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8002 -0.0069 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5935 2.4098 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0201 2.0357 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8001 3.9210 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8001 2.5486 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9038 2.1028 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2801 2.5949 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4173 -0.3729 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7791 -0.7910 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1502 -0.4471 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0925 1.0307 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5767 2.0790 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1907 0.0978 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1907 0.3481 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9142 -1.2494 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(C#N)N=O
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9521 -0.0686 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4621 -1.2569 -0.7680 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3831 -2.2365 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -3.0769 0.5285 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8051 -1.4585 -2.1311 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3964 -2.4497 -2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5954 -0.0858 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5954 0.8135 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0221 -0.0686 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 3 0 0 0 0
+ 5 6 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9344 -0.0626 -0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1953 -0.0626 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7153 -0.0626 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4139 1.1281 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5247 2.6701 -0.0385 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7377 1.1359 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8039 -1.2141 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4174 -1.2593 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7548 -2.7189 -0.0318 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)occ2
+ OpenBabel08191913463D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 2.1180 0.7540 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1900 -0.6300 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0680 -1.4060 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1710 -0.7820 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2150 0.5980 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8980 1.4060 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5210 1.0340 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3160 -0.0970 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5450 -1.2220 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0204 1.3274 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1503 -1.1019 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1421 -2.4733 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8248 2.4735 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3850 -0.0904 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8919 -2.2341 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC
+ OpenBabel08191913463D
+
+ 64 67 0 0 0 0 0 0 0 0999 V2000
+ 1.0227 0.0432 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5161 0.1398 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0060 1.3841 2.1276 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0508 2.3871 2.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1249 2.0889 3.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9222 3.0682 3.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6656 4.4398 3.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5622 4.7230 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2310 5.9960 2.5294 O 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.0370 7.0410 2.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1449 6.8498 3.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4278 5.5446 4.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4963 5.3301 5.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8046 5.6984 5.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6342 5.7379 6.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3520 5.1523 7.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0572 4.7498 7.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1541 4.8029 6.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7507 4.2532 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4171 3.7474 7.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8123 4.3049 5.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8884 8.0354 4.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5704 9.2423 3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4368 9.4265 2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6818 8.2761 2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0804 10.7464 2.1474 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0927 10.8906 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3459 11.4290 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8971 11.9222 2.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3225 11.7018 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3754 1.0661 3.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7834 2.7817 4.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1560 5.9320 4.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.0966 5.0011 8.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7426 4.3881 8.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 10 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1N2CN3CN1CN(C2)C3
+ OpenBabel08191913463D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ -0.7690 1.0260 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7320 0.7500 1.1150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2490 1.2250 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9850 0.7530 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5010 0.2770 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2490 -1.2250 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2530 -1.5020 0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9850 -0.7530 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7690 -1.0260 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9458 2.0765 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1303 0.6926 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2989 1.0305 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0730 2.2756 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4973 0.2293 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1616 1.8035 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6107 -1.5579 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7610 -1.7490 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0351 -0.9464 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6236 -1.0861 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2562 -1.5499 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8189 -1.2198 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1
+ OpenBabel08191913463D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
+ 2.5893 -0.1868 1.3374 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2844 0.0467 0.0224 N 0 3 1 0 0 0 0 0 0 0 0 0
+ 0.8144 0.0467 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9825 1.5939 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9658 1.2046 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3734 -0.2587 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9803 -1.1514 -1.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0029 -2.2528 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3864 -3.1893 -2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4760 -4.1861 -2.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2546 -4.2122 -2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1257 -3.3066 -1.3179 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7474 -2.3386 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4578 -0.3217 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4578 1.0442 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4578 -0.5825 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9383 1.8848 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3625 2.4430 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6525 1.8279 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8523 -0.6313 -3.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4357 -0.3024 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8360 -1.6516 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3471 -3.1406 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7212 -4.9238 -3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4269 -4.9995 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4595 -1.6050 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)C(=O)N
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9929 -1.0998 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0915 1.2739 0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5811 2.1570 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1115 1.2743 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2434 -3.7480 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6690 -5.5032 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6951 -5.1080 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.3725 -1.7447 2.0821 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7516 -1.9490 -0.0171 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5625 -1.5962 1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5506 -1.5725 -1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4284 -3.6281 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6124 1.6888 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6003 1.6677 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3444 0.3573 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0203 2.1048 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6367 1.6772 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 1.6322 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0135 -2.8049 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7446 -0.7396 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6839 -5.1645 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8258 -6.3226 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3086 -3.7743 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5542 -0.1231 3.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2911 -4.1336 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 29 1 0 0 0 0
+ 29 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)C1OC1C
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9605 -0.0872 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4872 0.2874 1.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8303 -0.4904 2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1084 -0.6691 3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4493 -1.0274 4.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6684 -1.5072 4.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5285 -1.3604 3.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0862 -0.8936 2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0925 -2.1861 6.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4222 -2.9401 6.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2512 -1.6226 6.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9991 -0.3000 7.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6039 0.6104 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6039 -1.0671 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0305 -0.0872 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1599 -0.5473 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1590 -0.9008 5.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5610 -1.6127 3.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7599 -0.8547 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0706 -2.4303 6.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1971 -1.6247 8.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3898 0.4399 7.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9083 -0.4211 7.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2257 0.0125 6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)CCc1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8693 -0.7096 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3632 -2.1428 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9892 -2.3963 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5366 -3.6979 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4333 -4.7765 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8089 -4.5034 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2709 -3.1998 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9821 -6.0467 -1.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7101 -0.5080 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7132 1.0095 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9393 -0.7092 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5162 -0.2010 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2922 -1.5845 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4842 -3.8887 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5089 -5.3127 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3227 -3.0035 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6437 -6.8230 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9790 -6.2316 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913463D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 4.0790 1.2070 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6380 -0.0280 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8180 -1.0750 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4240 -0.8850 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7310 1.4350 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4130 0.5720 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1850 1.8760 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5400 1.9790 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4190 0.8900 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8560 -0.4040 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4150 -0.5740 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1990 -1.8880 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5510 -1.9860 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7620 -1.4330 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0990 -1.2100 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6300 0.0460 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8000 1.0830 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7128 2.0101 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6971 -0.1670 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3371 2.4087 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9676 2.9350 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4100 -2.7652 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9826 -2.9404 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3799 -2.4172 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7406 -2.0139 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6841 0.2074 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2127 2.0581 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1csn2
+ OpenBabel08191913463D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9217 0.0569 0.0250 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2917 0.0569 0.0250 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9048 0.9932 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0267 -1.0656 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7024 -1.6198 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3798 -2.7455 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3934 -3.3107 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7339 -2.7527 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0437 -1.6217 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5937 -1.3051 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6089 -2.2211 1.7091 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7247 -3.0855 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9247 -1.1836 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1127 -3.1729 -3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9153 -4.1710 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2922 -0.4909 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 12 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C
+ OpenBabel08191913463D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ -2.7550 1.2660 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0330 0.0250 0.0510 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.7080 0.0040 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0490 1.2250 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4520 1.1730 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4950 0.0640 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2929 -1.4993 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8545 -4.8879 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9192 1.8403 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7278 2.9720 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5565 3.7977 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7487 3.3576 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0277 2.1948 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4030 -1.2450 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0810 -1.2570 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8180 -1.2330 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2281 1.2440 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4979 1.3809 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0713 2.0880 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6502 -5.8254 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7885 -4.9464 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5026 -5.8465 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6768 3.9269 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9238 -2.1790 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4333 -2.1953 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5625 -1.2029 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2926 -1.3399 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1652 -2.0639 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 25 50 1 0 0 0 0
+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0418 2.7801 0.0357 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9386 2.8757 -1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0578 0.6117 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4358 0.6201 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0472 -0.6083 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1362 -1.3866 2.4131 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5097 -0.7088 3.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4562 -1.2190 2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4264 4.9446 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5276 1.0706 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9696 1.1130 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9569 -1.0931 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9529 -1.6490 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0065 -0.4628 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0094 0.4346 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)C1=Cc2c3c1cccc3ccc2
+ OpenBabel08191913463D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9873 -0.0824 -0.0552 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.7549 -3.5214 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8519 -5.1413 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6333 -3.7997 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6192 -0.9591 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0848 -2.2253 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8577 -6.1131 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0328 -6.6147 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(OC(=O)C)C
+ OpenBabel08191913463D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9589 -0.0233 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4522 -0.1746 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9255 -1.3982 -2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3216 -1.6353 -2.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8283 -2.9451 -2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0678 -0.1745 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6022 -0.8388 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0289 -0.0233 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8089 0.6410 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4716 -3.7606 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4716 -3.0516 -3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8983 -2.9451 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4245 0.7475 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4245 -0.2810 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4245 -0.9901 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9298 0.0166 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2007 0.0166 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 0.9153 0.0416 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4420 1.1531 0.7793 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9965 2.9014 2.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4563 3.9076 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7373 9.0421 8.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc(cc1)N=Nc1cccnc1)CC
+ OpenBabel08191913463D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+ 19 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCOC(=O)C
+ OpenBabel08191913463D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+ -0.6257 -1.2619 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C
+ OpenBabel08191913463D
+
+134136 0 0 0 0 0 0 0 0999 V2000
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+ 58134 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C
+ OpenBabel08191913463D
+
+ 62 69 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cccn2
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cc2cccnc2c2c1nccc2
+ OpenBabel08191913463D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC
+ OpenBabel08191913463D
+
+ 64 65 0 0 0 0 0 0 0 0999 V2000
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+ -2.9188 -10.1451 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0425 -11.2079 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2609 -11.9450 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6044 -11.4527 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7129 -9.7470 3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7163 -10.5295 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0563 -9.2547 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2570 0.0005 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9665 1.2306 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7944 2.1417 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4764 3.3391 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3704 3.6451 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5314 2.7183 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8325 1.5249 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0490 4.8097 0.0341 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -6.8182 5.0693 0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8795 5.7034 -0.9903 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1369 1.9111 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3215 4.0468 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2026 2.9370 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9564 0.8295 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0514 0.0158 0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3223 0.0158 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0573 -0.9914 0.8629 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5273 -0.9914 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2183 -2.1748 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6082 -2.1938 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2994 -1.0068 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6256 0.2012 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2202 0.1952 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5160 1.6435 1.2594 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0226 -1.0440 0.7291 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0823 1.0573 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7150 0.9290 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2206 1.1487 -2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7970 2.0967 -3.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2979 0.2948 -1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5473 -1.6903 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6764 -3.0935 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1342 -3.1152 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6848 1.1121 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8238 2.0356 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1342 0.9026 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2501 1.6621 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9735 -0.0493 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6853 0.4394 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 14 16 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=C)C(=O)O
+ OpenBabel08191913463D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9264 0.0098 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4198 -0.1398 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3623 0.8285 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7870 -1.3713 2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5176 -2.2758 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3136 -1.5110 3.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5698 0.9314 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5698 -0.8064 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9964 0.0098 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7190 0.7232 2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6208 1.6954 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5552 -2.3212 4.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C
+ OpenBabel08191913463D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9533 0.0306 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4633 -0.3805 -1.2406 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3819 -1.5760 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1181 -2.4819 -2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1537 -3.4225 -2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1130 -3.6887 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2788 -2.7907 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3819 -1.7679 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9571 -4.8860 -1.8528 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8708 -5.1088 -0.9981 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7149 -6.3061 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0844 -6.1870 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7530 -7.4247 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2457 -8.5964 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8970 -8.6341 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1538 -7.4789 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1330 -13.6062 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3639 -12.3890 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0150 -11.1202 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2459 -9.9029 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8184 0.4040 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5966 -0.6542 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5966 1.0145 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7867 -2.4715 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1600 -3.9551 -3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1191 -2.8859 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4902 -1.1201 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5907 -5.2445 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7382 -7.4104 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8573 -9.4692 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1881 -13.5678 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3088 -12.4274 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0701 -11.0818 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1908 -9.9413 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4557 1.4045 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8824 0.4206 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3756 -0.0422 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(ccc1N=Nc1ccccc1)N(C)C
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0084 2.4580 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2793 2.4596 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0127 3.7335 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0902 3.8795 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8934 5.0112 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5108 6.0404 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3993 5.8553 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6368 4.7185 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8442 -2.4744 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1103 -3.7480 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3141 -2.4731 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2964 3.1981 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8794 5.0349 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0420 6.9692 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1194 6.6065 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7318 4.6260 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3726 -4.3006 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3661 -4.3171 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0582 -3.5534 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6736 -1.9601 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6671 -1.9766 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6717 -3.4815 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2c(c1)c(N)c1c(n2)cccc1
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9548 0.0401 -0.0797 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7348 0.0401 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4143 1.2585 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7708 1.3195 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5223 0.1252 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8064 -1.1564 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3967 -1.1465 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4849 -2.3008 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7706 -3.5856 -0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8090 -2.2733 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5270 -0.9940 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8502 0.1494 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9388 -1.0062 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6186 -2.1812 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9791 -3.4161 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5970 -3.5108 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8519 2.1687 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2669 2.2675 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8516 -2.0672 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7507 -3.6021 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2948 -4.4606 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4774 -0.0817 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6883 -2.1562 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5662 -4.3107 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1146 -4.4659 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 15 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
+ OpenBabel08191913463D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0361 0.0438 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5294 0.6411 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0194 -0.1611 -2.5152 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4838 -0.0767 -2.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0221 -0.6572 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O
+ OpenBabel08191913463D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br
+ OpenBabel08191913463D
+
+ 35 34 0 0 1 0 0 0 0 0999 V2000
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+ 17 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31
+ OpenBabel08191913463D
+
+ 42 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9358 -0.0210 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3543 -0.7265 2.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3930 -1.1283 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6211 -3.5045 2.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6660 -7.7611 3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4937 -5.9176 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N(c1ccc(cc1)c1ccccc1)O
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9341 0.0516 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C
+ OpenBabel08191913463D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ 19 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1
+ OpenBabel08191913463D
+
+ 22 23 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N
+ OpenBabel08191913463D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C
+ OpenBabel08191913463D
+
+ 40 40 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(=C(F)F)F
+ OpenBabel08191913463D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 0.9658 -0.0073 0.0937 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)[C@@H](CO)C
+ OpenBabel08191913463D
+
+ 14 13 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC
+ OpenBabel08191913463D
+
+ 76 78 0 0 0 0 0 0 0 0999 V2000
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+ -1.4725 -9.2111 8.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1221 -6.0024 11.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1733 -7.4082 11.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1699 -3.0316 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 34 76 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C
+ OpenBabel08191913463D
+
+ 31 31 0 0 1 0 0 0 0 0999 V2000
+ 0.9270 1.9494 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5680 1.3484 0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.5104 0.6128 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1371 0.6450 -2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0265 2.1002 -2.4850 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.0211 2.7351 -1.6793 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.7042 2.7762 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1833 4.0687 -2.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4541 2.1395 -3.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6041 1.4639 -4.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6167 3.5849 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8343 1.5724 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1039 1.6931 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9903 3.0137 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9247 0.3594 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5795 -0.4016 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4550 1.0948 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7808 0.1167 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9112 0.1799 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9051 2.6145 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9140 2.1534 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2184 3.2995 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4850 3.2819 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4050 4.6873 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3857 1.6253 -4.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5357 1.9781 -4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3031 1.4916 -5.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7185 0.4465 -4.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3616 4.0604 -3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9177 3.6125 -5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3149 4.0991 -4.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 1 14 1 0 0 0 0
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+ 2 15 1 6 0 0 0
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+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9721 0.0756 -0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4988 1.0546 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9303 1.3173 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6220 0.0849 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8847 2.0248 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0439 2.9518 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9897 3.3139 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2753 2.3467 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2931 2.5395 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0652 3.6550 -1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8331 4.7002 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6578 4.6118 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2637 5.7369 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0765 6.8768 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3250 6.9053 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6606 5.8204 -0.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1497 8.0463 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7562 9.1068 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5546 9.0957 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7238 8.0185 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6704 11.4271 4.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5689 11.4193 3.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9421 10.2614 2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1814 10.2536 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9721 0.0756 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5889 0.6989 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4397 1.9296 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1486 -0.4900 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5963 1.7831 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1019 3.4328 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4744 1.7815 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8597 3.7432 -2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3353 5.7340 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0816 8.0770 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3852 9.9707 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3139 10.5727 4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2123 12.2738 3.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2987 9.4069 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8249 11.1081 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 38 1 0 0 0 0
+ 24 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C
+ OpenBabel08191913463D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ 0.9162 -0.0543 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4428 0.4780 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7859 1.8029 -1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5165 2.5122 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2792 2.3727 -2.9179 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4366 3.6440 -3.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8141 3.9701 -4.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.5934 5.2349 -4.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6665 6.1136 -3.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3096 2.9657 -5.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.5376 1.6670 -4.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2228 1.2380 -3.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6425 0.9911 -4.7143 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7969 3.4043 -6.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5595 -1.0565 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5595 0.5467 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9862 -0.0543 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1002 5.7671 -5.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5834 4.9747 -4.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6765 6.3738 -3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2147 7.0041 -3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1597 5.5814 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8632 2.4468 -6.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3303 2.6149 -7.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4237 4.2688 -6.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9199 3.6435 -7.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCOC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 29 29 0 0 1 0 0 0 0 0999 V2000
+ 0.3904 0.3932 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2486 1.6474 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6585 2.6885 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7537 3.0298 1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7175 3.5841 3.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1408 4.8383 3.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4106 5.8109 2.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4444 5.2931 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9243 4.8917 0.6430 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3679 5.2631 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9352 3.7947 0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6037 0.6335 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8058 -0.3397 3.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3649 0.0030 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2741 2.0376 3.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2428 1.4071 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2627 3.5713 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6330 2.2983 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1691 3.7627 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3579 2.1470 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7116 3.8244 3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3021 2.8512 3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1662 5.2285 4.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1349 4.5980 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0486 4.4102 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8598 6.0260 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5676 5.0004 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1408 5.8266 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5864 5.7520 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O
+ OpenBabel08191913463D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9904 0.0123 0.0988 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7704 0.0123 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2770 -0.8529 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7871 -0.3144 -2.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7423 0.1197 -3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3187 0.5853 -4.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1876 0.0154 -3.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6775 -0.5231 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5220 -1.7595 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9298 -1.3175 -3.1361 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7800 -0.2595 -2.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7800 -2.5623 -3.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3431 -0.6727 -4.6650 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5265 0.5229 -4.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4865 -0.3138 -5.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3910 -0.2136 -2.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9822 0.2356 -3.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1270 1.0133 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1270 -0.3797 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3470 -0.8529 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9204 -1.8539 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8504 0.3166 -3.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2720 0.2165 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8453 -0.7844 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8787 -2.1515 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9276 -2.4992 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1209 1.2626 -3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1698 0.9149 -5.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6942 0.2616 -3.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0809 0.4259 -5.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0809 -1.1841 -5.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1298 0.0782 -6.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 32 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O
+ OpenBabel08191913463D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9727 0.0081 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8560 -1.7958 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5707 -1.3294 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O
+ OpenBabel08191913463D
+
+ 45 45 0 0 1 0 0 0 0 0999 V2000
+ 3.2703 10.5474 -2.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8645 7.8798 -5.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3345 8.6381 -6.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8442 7.9274 -7.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7509 4.7045 -8.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2657 4.8272 -8.8052 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -5.1449 6.9062 -11.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3465 9.9873 -3.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2577 6.8849 -5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2096 8.3801 -4.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1751 5.8310 -6.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4200 6.8009 -9.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4058 4.2042 -9.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4200 4.1707 -7.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6224 4.5614 -7.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0254 6.9769 -8.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6131 6.4780 -8.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1C=Cc2c1c1c(cc2)ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0328 -0.0813 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5261 0.9472 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9939 0.9472 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6741 0.6596 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1941 0.6596 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8691 1.2684 3.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2657 1.2705 3.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9680 0.6410 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.4431 1.8776 4.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0319 1.9115 4.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3975 2.5489 5.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1559 3.1442 6.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5451 3.1054 6.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1874 2.4875 5.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6761 0.1649 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6761 -1.0517 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5289 1.1735 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1391 0.4334 3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7604 -0.4547 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3323 -0.4327 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9043 0.1611 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1561 1.2130 3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3292 2.5745 5.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6720 3.6412 7.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1179 3.5662 7.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2568 2.4683 5.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 44 47 0 0 0 0 0 0 0 0999 V2000
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+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.0716 -0.0326 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4717 -0.8397 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2
+ OpenBabel08191913463D
+
+ 37 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0859 -0.0508 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6125 0.6650 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1192 2.0969 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6125 2.8632 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6613 -1.4054 4.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2517 0.9003 4.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5639 3.2304 5.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4919 2.9852 6.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8024 1.6450 6.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1698 0.6398 5.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7784 1.3956 7.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4094 2.4397 8.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1036 3.7562 7.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1648 4.0355 6.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0859 -0.0508 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4575 0.6650 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4575 2.8632 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3237 4.2388 4.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4047 -0.3735 6.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0235 0.3900 7.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1516 2.2464 8.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6137 4.5590 8.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9406 5.0513 6.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0356 -0.0635 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5623 0.2240 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3846 0.4858 -5.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8160 0.1020 -3.5564 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1605 -0.2523 -3.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3195 0.7924 -1.3576 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.1530 1.0548 -1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7551 0.3822 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5950 1.5429 -7.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8924 0.8360 -7.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3958 0.2087 -6.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6534 0.5724 -4.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1735 -1.0974 -4.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6675 -0.4990 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 26 1 0 0 0 0
+M CHG 2 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C
+ OpenBabel08191913463D
+
+ 42 43 0 0 1 0 0 0 0 0999 V2000
+ 1.0255 -0.0745 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5188 0.1149 -1.3588 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0068 2.6545 -1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9611 2.4467 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5079 1.2504 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0012 0.1149 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5079 0.3043 -2.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5079 -1.2100 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3953 1.0959 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9081 2.2377 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3760 3.4029 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2841 3.5199 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9395 4.6393 1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0852 2.1117 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5493 3.1447 2.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7072 0.7501 2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7908 1.0262 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8318 1.4936 -3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1512 -0.4951 -3.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5779 0.3043 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1512 1.2369 -3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1512 -2.0093 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1512 -1.3433 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5779 -1.2100 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6695 0.1190 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6977 4.4148 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9648 4.7644 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8704 4.5242 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3798 5.4996 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0735 0.3414 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9689 0.0946 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5169 0.8557 3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C(OCC(C1O)O)Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 3 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 5 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 2.2245 -0.0487 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9402 2.0370 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0584 2.8150 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9906 1.6425 4.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7112 -1.1754 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7112 -1.6822 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6739 -0.2054 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5319 2.1538 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9807 3.9785 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8249 3.5554 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C/Cl
+ OpenBabel08191913463D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0612 -0.0519 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3512 1.1687 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9866 2.2611 0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1688 1.1687 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8490 -0.0006 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6290 -0.0006 -0.0534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0612 -0.0519 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7038 2.0884 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3140 -0.9204 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 4 5 2 0 0 0 0
+ 4 8 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(c1ccccc1)COC(=O)C
+ OpenBabel08191913463D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9395 -0.0534 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1657 -0.0534 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8757 1.0995 0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1407 2.2931 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6054 3.5245 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0814 4.6210 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0014 4.5701 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5522 3.3231 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1009 2.1981 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3457 1.0995 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8190 0.0686 1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4760 0.0746 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7453 1.0028 3.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9826 -1.0290 3.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2979 3.6364 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5959 5.5564 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5047 5.4571 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2381 3.2219 2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6867 1.2368 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7024 0.9306 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7023 2.0453 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6260 -1.9747 3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0526 -1.0290 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6260 -0.8601 4.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1cccc1
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 2.1920 -0.0090 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7150 0.0360 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0580 -1.1080 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3990 -0.7500 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4400 0.6780 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1290 1.1470 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5727 -0.5672 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4904 -0.4796 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5811 0.9872 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3166 -2.1102 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2378 -1.4139 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3234 1.2816 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1757 2.1727 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
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+ 2 6 1 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S
+ OpenBabel08191913463D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
+ 1.0641 0.0510 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5908 -1.2766 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0974 -2.1474 -0.9080 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.4072 -2.6466 -0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3948 -4.0371 -0.4558 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9230 -4.4839 -0.3713 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.2021 -3.3707 -1.1433 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.1712 -3.7543 -2.5081 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7101 -5.7663 -0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1223 -4.4768 0.7435 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8253 -4.1664 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8067 -3.1766 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9987 -3.5547 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6506 -7.0871 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3330 -7.2016 4.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 1.9087 -1.5747 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913463D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccccc1S
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9398 -0.0605 0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2048 -0.6208 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7480 -1.5430 -3.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3740 -0.4841 -2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7756 0.0582 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3318 1.6472 -1.0243 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0534 -1.8015 -4.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2986 -0.0877 -3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6097 1.9514 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)S(=O)(=O)O)N
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ -2.9460 0.0420 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4480 -0.0120 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7000 1.1790 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5290 2.7357 -0.0139 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4107 2.8276 1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7410 0.0260 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3381 -0.4537 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3028 -0.4448 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2661 1.0630 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2964 -2.1007 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1297 -2.1385 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2103 2.1195 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8931 4.8944 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2850 -0.8360 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2158 0.9287 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0669 0.0066 0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3569 -1.1856 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7089 -1.9813 1.4208 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8006 -1.6061 2.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1501 -2.3680 3.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3187 -1.9663 4.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0156 -3.1586 1.6935 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0352 -3.5425 0.9137 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4248 -2.7497 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7239 -1.5462 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2643 -0.9558 -1.5234 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2960 -1.6514 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4659 -2.8480 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4926 -3.7489 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2923 -3.4872 -2.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1262 -2.3820 -3.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1696 -1.4765 -3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1860 -3.8688 4.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6426 -4.6291 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0769 -4.1734 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7870 -2.2260 -4.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0774 -0.6181 -3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 31 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 32 1 0 0 0 0
+ 22 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(O)nc(n1)S
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0167 -0.0556 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5100 1.0618 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1589 0.8449 2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4313 1.8507 2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1268 1.5915 4.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0715 3.0911 2.6986 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6007 3.3811 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8971 2.3518 0.6455 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0885 5.0822 1.1471 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6600 0.0980 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6600 -0.9959 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0867 -0.0556 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4605 -0.1472 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3388 2.3424 4.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7313 5.1127 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 9 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl
+ OpenBabel08191913463D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9816 -0.0643 0.0743 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7616 -0.0643 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3650 -0.3408 -1.6096 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7783 -1.8933 -2.1954 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9457 -2.0866 -3.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2048 -1.2168 -3.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0759 -3.5321 -3.6278 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.4207 -4.1642 -2.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.2384 -3.0479 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1780 -3.1636 -0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0895 -5.4889 -2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1445 -6.2672 -3.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1679 -5.7372 -4.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8427 -4.2578 -4.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3550 1.5058 0.6668 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3549 -1.3625 1.1379 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7614 -3.6128 -4.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6551 -4.4364 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2964 -6.0281 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0185 -5.3242 -3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2909 -7.3240 -3.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5518 -6.3894 -4.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5767 -3.9334 -5.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0134 -4.0571 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C=C/c1ccc(cc1)N(C)C
+ OpenBabel08191913463D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9512 0.0653 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2221 0.0653 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9821 -0.6311 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3425 -0.6311 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1025 -1.3276 -2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0993 -2.2078 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8886 -2.6879 -2.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5383 -2.6314 -4.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5019 -1.7948 -4.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7664 -1.1863 -3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2257 -3.4253 -5.1612 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3358 -4.3125 -4.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8031 -3.3319 -6.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7571 0.5556 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4471 -1.1214 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8775 -0.1408 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2580 -2.4985 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8351 -3.1272 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2601 -1.6113 -5.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9151 -0.5932 -3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0921 -5.3203 -5.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2231 -4.0127 -5.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5002 -4.2502 -3.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7790 -3.6300 -6.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9099 -2.3224 -6.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4127 -3.9753 -7.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=N/N(C=O)C
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0739 -0.0605 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5672 0.6781 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1892 0.0542 -2.0757 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6625 0.7442 -3.2230 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3074 2.1555 -3.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7310 2.7730 -4.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5076 0.0472 -4.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7172 -1.0691 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7172 0.4283 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1439 -0.0605 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8257 1.7053 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3078 2.6628 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9726 -0.7874 -4.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3993 -0.2987 -3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7661 0.7202 -4.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0564 0.0638 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5497 1.4916 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0230 2.0587 -1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7530 2.0587 -1.2836 P 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7530 3.6069 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7530 1.1189 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9597 0.7973 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8491 -0.1654 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7221 -0.4822 2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5662 -0.0767 1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5963 0.7583 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4830 2.0587 -1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1930 2.9283 -2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2104 2.4971 -2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8930 3.5458 -3.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3789 5.1186 -2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7438 4.1769 -2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0105 5.7233 -4.7423 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.9522 5.3803 -5.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5001 6.9902 -4.8488 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6997 -0.5139 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6997 -0.3635 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1264 0.0638 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5203 1.4916 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9064 2.0693 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8909 1.2370 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7406 -0.6720 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7140 -1.0268 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6245 -0.4144 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6795 1.1211 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4575 1.4646 -3.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8518 3.3275 -4.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0469 6.1354 -2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8794 4.4521 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 21 1 0 0 0 0
+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3
+ OpenBabel08191913463D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0631 0.0579 -0.0517 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4331 0.0579 -0.0517 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0462 -0.2346 0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1681 0.4086 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2816 -0.3501 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0354 0.0504 -2.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2192 -0.6240 -3.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4766 0.8686 -5.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3271 1.5700 -4.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6064 1.1670 -3.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4614 1.9061 -3.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7748 1.5058 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0653 3.0404 -3.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7481 3.3921 -5.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9030 2.6961 -5.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6323 3.0637 -6.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5612 -1.2112 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1968 3.6023 -3.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3158 3.9072 -7.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2929 2.6784 -7.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0280 0.7456 -6.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C12OC2(C)C(OC1=O)C
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0427 -0.0061 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5694 1.2551 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9124 1.7213 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6431 1.0099 2.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4058 3.0713 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9703 4.4008 2.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1669 5.4763 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3989 6.8903 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1946 5.4305 2.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8467 4.1425 2.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0516 2.9391 2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5247 1.9848 3.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9429 6.6312 2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6860 -0.1880 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6861 -0.7744 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1127 -0.0061 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8624 7.4732 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0362 6.8611 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5386 7.3320 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2313 5.4512 3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9625 6.5965 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4867 7.5314 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9063 6.6107 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=Cc2c(C1=O)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913463D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0403 0.0904 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3112 0.0904 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1671 -1.1236 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3137 -1.0311 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7577 0.2794 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2096 1.4438 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1806 1.3237 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0550 2.1284 1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5970 2.6881 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5534 2.8119 -2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1164 1.6443 -2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7208 0.3659 -2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3029 -0.7849 -2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2314 -0.6803 -3.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6466 0.5871 -4.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0801 1.7550 -3.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4786 3.0331 -4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8978 4.1871 -3.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9699 4.0800 -2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4409 3.1221 -5.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9847 1.9740 -5.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6014 0.7187 -5.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8478 -2.0746 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9120 -1.9028 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1636 3.5658 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0063 -1.7536 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6563 -1.5670 -4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1969 5.1565 -4.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5442 4.9663 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7564 4.0812 -5.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7199 2.0584 -6.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0365 -0.1540 -5.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 7 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 21 31 1 0 0 0 0
+ 22 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9439 -0.0470 0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2339 -1.2554 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8694 -2.3369 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2861 -1.2554 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7928 -0.7816 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2861 0.6266 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7928 1.5610 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3128 1.5610 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9061 2.1159 1.9556 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7561 2.3786 -0.5790 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7561 0.3288 0.1391 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1994 3.2100 0.6832 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3494 1.1464 -0.8116 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7294 1.0412 2.6418 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5728 -0.7816 1.1925 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3494 -1.5991 2.1432 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7294 -0.4378 -1.1108 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7294 -2.4876 -0.3927 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9907 -0.0922 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7810 -1.7820 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3036 -3.0630 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5589 -4.0833 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1315 -6.4484 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0633 -5.3952 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4634 -7.7255 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6340 0.3681 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3591 -0.9889 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2799 -3.2623 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2186 -2.3396 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2303 -4.6930 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1163 -5.5850 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4417 -7.9297 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2209 -9.7294 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5750 -9.0788 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7371 -11.3234 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(S(=O)(=O)Cl)C
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9672 0.0861 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4605 -1.3467 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0639 -2.1755 1.5541 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5537 -1.4336 2.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1339 -2.1755 1.5541 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0595 -1.3467 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8172 -1.8655 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4161 -0.8568 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4161 -2.3554 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4161 -0.8280 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O
+ OpenBabel08191913463D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+ -1.2906 -0.9657 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9708 -0.0817 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4908 -0.0817 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1702 -0.0056 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5069 -0.0017 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.4456 0.2698 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8256 -1.6609 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4358 0.6135 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6953 -0.1497 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0718 0.6361 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0060 0.0087 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5993 -0.3342 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2840 0.0110 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9179 0.3872 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.6659 0.0991 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ -0.7141 2.4804 -2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5613 4.0115 -2.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0309 1.6268 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9578 0.6199 -2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7575 2.2018 -2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5280 -2.7274 -3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8248 -2.8163 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9859 -1.2957 -4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3788 -1.4903 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6227 -0.3763 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0171 0.1335 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8079 2.4050 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2243 4.1975 -3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O
+ OpenBabel08191913463D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
+ 0.9721 0.0878 0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC
+ OpenBabel08191913463D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 1.0821 -0.0550 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CC(=O)OCC1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C
+ OpenBabel08191913463D
+
+ 62 64 0 0 1 0 0 0 0 0999 V2000
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+ -3.1625 -0.1481 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 62 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC=CNCCCCC(C(=O)O)N
+ OpenBabel08191913463D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCC1CCC(=O)O1
+ OpenBabel08191913463D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9070 -0.0282 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0496 -2.1139 -4.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6412 -3.2022 -4.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9684 -3.8618 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3591 -4.1153 -2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6542 -5.9828 -3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCc1ccccc1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9496 -0.0401 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2106 -0.0401 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7306 -0.0401 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2373 -0.5390 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6195 -2.2934 -2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3251 -0.1881 -3.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8283 0.2834 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0873 0.9545 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0873 -0.6835 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3170 -2.4822 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6954 -3.3481 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4120 -1.8432 -4.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cnc2c(c1)nc1n2cccc1
+ OpenBabel08191913463D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0839 0.0441 -0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3489 -0.8312 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0939 -2.9759 -1.9259 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2552 -2.4667 -2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6134 -1.1059 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7742 -0.3022 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7503 -0.8404 -2.9583 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2244 -1.9117 -3.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2954 -3.0251 -3.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5730 -4.2720 -3.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6858 -4.4090 -4.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5338 -3.3765 -4.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3367 -2.1575 -4.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0208 0.7252 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9170 -5.1023 -3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9001 -5.3599 -5.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3973 -3.5419 -5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0354 -1.3723 -4.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCN1C(=O)c2c(C1=O)cccc2
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9216 -0.0214 0.0582 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7016 -0.0214 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1916 -1.3842 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5736 -2.5543 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0184 -3.6666 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O
+ OpenBabel08191913463D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC
+ OpenBabel08191913463D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
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+ 24 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1
+ OpenBabel08191913463D
+
+ 36 41 0 0 0 0 0 0 0 0999 V2000
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+ -1.1630 2.4460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8827 -3.1671 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cccc2c1nccc2
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ -0.2457 -5.7056 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1224 -6.2562 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0379 0.0574 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9341 3.8923 1.4346 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.5055 1.3018 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1
+ OpenBabel08191913463D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
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+ -0.2986 -1.5590 3.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3260 -0.2005 3.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0832 4.4766 1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0906 3.9879 3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7656 0.7406 4.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5669 -1.9423 4.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0386 5.6730 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1927 7.2982 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2145 6.5595 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1450 4.6620 3.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4223 2.7508 5.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5982 0.2795 5.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C
+ OpenBabel08191913463D
+
+ 29 30 0 0 1 0 0 0 0 0999 V2000
+ 1.0451 0.0614 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1254 -4.6185 6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5921 -3.0594 6.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C
+ OpenBabel08191913463D
+
+ 37 40 0 0 1 0 0 0 0 0999 V2000
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+ -0.6544 -1.4801 4.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1500 -0.1211 3.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -6.8662 -0.8067 -1.3975 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -5.5643 1.6608 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1OC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
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+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)Oc1ccccc1OC(C)C
+ OpenBabel08191913463D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)C)c1ccc(cc1C)N
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ 4.1061 1.2440 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7187 -0.1047 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C
+ OpenBabel08191913463D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+ 20 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O
+ OpenBabel08191913463D
+
+ 77 81 0 0 0 0 0 0 0 0999 V2000
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+ 42 77 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=C)C
+ OpenBabel08191913463D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0498 0.0331 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3696 -1.0587 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 4.1390 -5.6290 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0840 -3.4070 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0840 -3.6180 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5106 -3.0118 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 8 2 0 0 0 0
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+ 15 28 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+ 19 29 1 0 0 0 0
+ 19 30 1 0 0 0 0
+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3
+ OpenBabel08191913463D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9219 -0.0618 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4486 -0.4060 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9553 -1.7895 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5304 -3.0180 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4013 -3.7807 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0740 -5.0354 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0057 -5.7981 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0905 -5.2637 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8912 -2.6668 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2234 -5.6745 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1970 -2.7213 3.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7475 -2.0366 4.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3457 -0.7947 3.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9719 -1.0465 2.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3311 0.2801 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7902 -2.3021 5.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6481 0.5444 4.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6214 -0.4060 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3146 -3.3308 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0312 0.8019 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4081 -3.2879 4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7772 -3.8670 6.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2670 1.3184 3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2432 0.5888 4.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)O
+ OpenBabel08191913463D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 0.9539 -0.0539 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2439 0.5584 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1761 0.5584 -1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6761 0.9896 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP1(=S)OCc2c(O1)cccc2
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9216 -0.0406 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5569 1.5159 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C
+ OpenBabel08191913463D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9747 0.0708 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3904 -3.2771 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1920 0.0544 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0179 -5.4446 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1778 -5.8973 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6762 -5.7702 -3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C
+ OpenBabel08191913463D
+
+ 35 34 0 0 1 0 0 0 0 0999 V2000
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+ 17 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C
+ OpenBabel08191913463D
+
+ 67 68 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)C(=O)OC
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0519 -0.0393 0.0759 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 6.8023 -6.2378 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nccs1
+ OpenBabel08191913463D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
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+ -1.1070 -1.2770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6050 -0.0270 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(Cc1ccc(cc1)F)C
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1c(Cl)cccc1Cl
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCOc1ccccc1
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC(=O)COc1ccc(cc1Cl)Cl)C
+ OpenBabel08191913463D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCOC(=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9586 0.0056 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 29 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0963 0.0209 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6229 1.2608 0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9660 1.6691 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6966 0.9247 2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4593 2.9964 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3373 3.7514 3.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7066 4.7419 3.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5213 5.1866 3.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3181 4.4319 2.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8044 3.3690 2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6615 2.6378 1.2686 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.8292 2.9772 1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1557 1.5771 0.5644 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.4453 5.2965 5.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8592 6.2939 5.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5789 7.4647 6.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2020 8.2053 7.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0673 8.0442 7.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6315 6.8993 7.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2498 6.0585 6.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2510 4.6408 6.1262 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5208 9.2524 8.9715 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7396 -0.1169 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7396 -0.7757 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1663 0.0209 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3964 3.5993 3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8736 6.0889 4.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3566 4.6725 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3499 7.7803 5.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8837 8.9476 7.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4878 6.6547 8.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 10 2 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 26 1 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 8 27 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 28 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 20 2 0 0 0 0
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+ 16 29 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 21 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+Nc1cc(Cl)c(c(c1)Cl)N
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9814 -0.0800 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2464 -1.3239 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8365 -1.2893 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5307 -2.3867 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9246 -2.2937 -2.5439 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2136 -3.5505 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1422 -3.6585 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6036 -2.5270 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2760 -5.2295 0.6918 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0107 -4.7430 -1.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4714 0.7831 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0014 -0.0800 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1178 -0.3652 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4358 -2.5810 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8030 -4.6699 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7714 -5.6435 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 10 1 0 0 0 0
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+ 7 9 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)/C=C(/OP(=O)(OC)OC)\C
+ OpenBabel08191913463D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0535 -0.0572 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5635 -0.1293 -1.3219 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2816 -1.2554 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7053 -1.3177 -2.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6488 -2.3451 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1954 -2.2783 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5384 -3.2964 1.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5330 -4.6216 0.9613 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6154 -3.6268 0.4753 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2913 -5.1465 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8181 -4.2646 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5276 -5.9468 0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7063 -7.0003 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6785 -1.1140 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6968 -0.9034 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6968 0.8415 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1235 -0.0572 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8099 0.6019 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2640 -3.1647 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5090 -3.2749 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1953 -4.2651 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5862 -4.5893 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1323 -6.6526 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0463 -7.3222 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3215 -7.8199 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5702 -1.0957 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1435 -0.1969 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9370 -1.2298 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 23 1 0 0 0 0
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+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O
+ OpenBabel08191913463D
+
+ 57 59 0 0 1 0 0 0 0 0999 V2000
+ 0.9143 -0.0048 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4410 0.5883 -1.2516 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7840 1.9305 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5661 2.6481 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9530 2.1687 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6291 2.9279 1.3201 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9418 4.2584 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5472 4.7291 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8494 3.9131 -1.0748 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5197 4.5982 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6726 5.8421 -1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4659 6.6745 -1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6800 6.2467 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7711 4.9837 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6744 4.1570 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0609 4.5034 -0.4934 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.0452 5.2338 -0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1632 3.2396 0.0256 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.8787 6.1536 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5298 6.9091 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4611 6.6401 -1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7708 7.9708 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9431 9.7977 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3227 10.7705 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8900 12.0312 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6049 12.7076 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6262 12.3849 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0607 11.1530 2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3853 10.3778 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7102 5.1493 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6158 0.7351 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3107 2.5236 -2.7638 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5576 -1.0115 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5576 0.5550 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9843 -0.0048 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5183 3.7850 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5702 6.1460 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3340 7.7236 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5458 6.8556 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7836 3.1486 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8328 8.1013 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3789 8.1584 -3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0903 8.9565 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0032 9.7848 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4894 12.4552 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2254 13.5384 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2937 13.0516 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3552 10.7874 3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8780 9.4492 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1580 5.2499 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6639 4.7109 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8495 6.1141 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5198 0.1904 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0178 0.7303 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0723 0.2752 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5523 3.4688 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 34 1 0 0 0 0
+ 1 35 1 0 0 0 0
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+ 33 57 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1
+ OpenBabel08191913463D
+
+ 35 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0473 -0.0012 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3373 0.5644 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8092 1.3182 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5415 1.7694 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1292 1.4672 -3.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7030 1.8078 -4.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8505 1.2239 -5.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2517 0.5211 -4.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0379 0.6988 -3.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7622 0.2535 -2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3310 -0.2010 -5.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3355 -0.8368 -4.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3047 0.8076 -7.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1505 1.3865 -6.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2327 2.0837 -7.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0779 2.6612 -6.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7950 2.5114 -4.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2014 3.3831 -6.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4765 3.5268 -7.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6492 2.9600 -8.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5449 2.2495 -8.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7937 1.7335 -9.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6263 0.9811 -9.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0473 -0.0012 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1279 1.5515 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4253 2.3508 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6480 -0.3296 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3865 -0.2651 -6.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2800 -0.7727 -3.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4310 2.9462 -4.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8466 3.8236 -5.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3392 4.0822 -8.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8841 3.0844 -9.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4220 2.1636 -8.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0021 0.5511 -9.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 34 1 0 0 0 0
+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=CC(=O)c2c(C1=O)cccc2O
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0632 -0.0762 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5565 -0.3584 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1594 0.6948 2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2820 0.4184 3.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6641 1.3524 4.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2623 -0.9847 4.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1637 -1.9738 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5582 -1.6255 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9381 -2.5438 1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1828 -3.3022 3.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2158 -3.6361 4.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6372 -2.6475 5.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6613 -1.3359 5.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0904 -0.3341 6.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7065 0.8796 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7065 -0.8334 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1332 -0.0762 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1720 1.6965 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5043 -4.0654 2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2006 -4.6598 5.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9426 -2.9179 6.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1074 0.6248 5.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)CC(=O)CCl
+ OpenBabel08191913463D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0161 0.0811 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5095 0.0758 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9828 -1.0860 -2.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3789 -1.3112 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8855 -2.5549 -2.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3789 -3.7933 -2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7461 -4.0286 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5161 -4.1341 -0.6623 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6595 -0.7907 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6595 0.9566 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5605 0.0759 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8661 0.9477 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5289 -2.5586 -4.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9555 -2.5549 -2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3834 -3.2165 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(C(Cl)(Cl)Cl)(Cl)Cl
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9360 -0.0635 -0.0432 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7160 -0.0635 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2226 0.7410 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6293 0.0093 2.6530 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0026 0.7410 1.1428 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6293 2.4148 1.0213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3093 -1.7373 0.0783 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3093 0.6682 -1.5535 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC
+ OpenBabel08191913463D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9240 0.0016 -0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1849 0.0016 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6769 2.2957 2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4587 1.9154 3.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2421 2.6258 4.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2769 3.7526 5.5020 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.2603 4.8521 6.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.9309 6.3032 6.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2681 5.4969 7.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.6243 3.9840 7.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7698 2.4289 7.2878 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2501 5.8916 9.0028 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.2764 1.9972 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6473 2.9438 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0616 -0.6389 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0616 -0.3532 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8549 2.0558 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC1CC2CC1C=C2
+ OpenBabel08191913463D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0000 0.0790 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3198 1.2548 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2002 1.2548 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5770 0.0784 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3562 0.0457 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2974 3.1706 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5766 2.4274 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3695 2.4807 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7796 1.3183 -2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4650 -0.8458 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7188 1.2569 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6538 -0.3395 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1060 -0.4488 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2446 -0.4921 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5315 4.1830 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3631 3.1586 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2131 2.8336 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6667 3.4250 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3937 1.3336 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(c1ccccc1)O
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0558 -0.0316 -0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2819 -0.0316 -0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2156 1.7798 2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3619 0.9903 0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4677 3.6257 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8502 5.1130 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7588 4.7912 3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0765 2.4778 3.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7614 0.8116 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6952 1.7737 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNCCS(=O)(=O)O
+ OpenBabel08191913463D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0813 0.0286 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5913 0.5813 1.3217 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8787 0.5812 1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3854 -0.8426 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7820 -1.8577 2.5312 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2922 -1.2823 3.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2922 -3.2913 2.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7246 0.6287 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1513 0.0286 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9313 0.0092 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2354 0.9835 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2354 1.1813 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4554 -0.8426 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0287 -1.2449 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2613 -2.4185 3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1ccc(cc1)N
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9341 -0.0603 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4274 0.3829 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9008 -0.5128 -2.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2969 -0.6863 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1387 -0.8448 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4944 -0.9992 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0416 -1.0361 -2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1815 -0.8765 -3.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8230 -0.6973 -3.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3662 -1.2080 -3.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5774 -1.0471 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6426 0.3829 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7841 1.3697 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7331 -0.8464 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1401 -1.0924 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5809 -0.8935 -4.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1778 -0.5674 -4.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7539 -1.2231 -4.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9807 -1.3229 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+n1sc2c(c1)cc(cc2)OC[C@H]1CO1
+ OpenBabel08191913463D
+
+ 23 25 0 0 1 0 0 0 0 0999 V2000
+ -11.9863 0.8123 -2.8935 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.3893 -0.6656 -3.4146 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7583 -0.3292 -2.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7051 0.9590 -2.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.0249 1.5505 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4522 1.4987 -2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3367 0.7242 -2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4158 -0.5689 -2.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6137 -1.1068 -3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9005 0.4611 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9865 -0.7990 -1.1594 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -5.7970 -2.0956 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -11.2018 2.5386 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7833 0.1901 -3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0468 1.0208 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0074 -0.2019 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5974 -2.5190 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2997 -2.3648 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC
+ OpenBabel08191913463D
+
+ 48 49 0 0 1 0 0 0 0 0999 V2000
+ -0.3881 -8.3808 -3.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0788 -4.0853 -2.9843 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.1274 -2.7138 -3.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5953 -3.4178 -2.7708 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6946 -3.9397 -1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8419 -6.2508 1.3734 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5181 -5.2102 -4.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7222 -4.4118 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5585 -1.8765 -4.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8312 -2.2982 -4.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6416 -4.2198 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7737 -5.5642 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2605 -4.8645 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9555 -3.4219 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9555 -5.0752 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9555 -3.7587 -3.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3444 -6.0946 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9369 -5.2245 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9210 -6.0090 -4.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6301 -4.4008 -4.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2023 -5.1389 -4.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N
+ OpenBabel08191913463D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0508 -0.0524 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3158 0.6041 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9998 0.6041 -1.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0574 3.1132 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](c1ccccc1)O
+ OpenBabel08191913463D
+
+ 19 19 0 0 1 0 0 0 0 0999 V2000
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+ 1.3983 -0.8879 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3627 1.0407 2.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9610 1.7978 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7937 1.2363 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9939 -0.6696 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7142 -1.8978 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4822 -0.8939 3.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6184 1.4819 3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7743 2.8426 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5492 1.8595 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3272 -1.2155 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O
+ OpenBabel08191913463D
+
+ 43 45 0 0 1 0 0 0 0 0999 V2000
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+ -0.4638 1.3611 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1C(COC2OC(CO)C(C(C2O)O)O)OC(C(C1O)O)COCC1C(CO)OC(C(C1O)O)CC
+ OpenBabel08191913463D
+
+ 80 82 0 0 0 0 0 0 0 0999 V2000
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+ 38 80 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(n1cncc1)n1cncc1
+ OpenBabel08191913463D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0487 0.0349 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3196 0.0349 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0546 1.1596 0.5163 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7239 1.6997 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6731 2.6304 1.9783 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5078 2.6306 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1380 1.7595 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0546 -1.0898 -0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8501 -1.7334 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7489 -2.7472 -1.8822 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4347 -2.6936 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0193 -1.7112 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8848 1.4436 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3690 3.2599 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6419 1.5573 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1267 -1.4907 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2228 -3.3650 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4058 -1.4439 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/N=C/C=N/O
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9322 0.0339 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2472 0.9084 0.7366 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0685 0.9084 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8285 1.8787 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1441 1.8787 1.6261 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8291 2.7533 2.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9322 0.0339 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6035 0.2254 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2935 2.5618 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8291 2.7533 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)nc([nH]2)N
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0568 -0.0302 0.0766 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8368 -0.0302 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5311 -1.2402 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9077 -1.2564 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6165 -0.0605 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9220 1.1621 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5239 1.1674 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9383 2.2132 0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1061 1.6401 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9612 0.2495 0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3923 2.3517 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9894 -2.1629 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4319 -2.1892 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9895 2.0944 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7253 -0.4262 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2662 1.8257 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4109 3.3716 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1N(C)CCCN1C
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9696 -0.0841 0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2405 -0.0841 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1278 -1.3311 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0961 -2.3884 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9919 -1.3083 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8776 -0.1878 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0611 1.1055 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1288 1.1643 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0923 2.2446 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8532 -3.3227 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0554 -2.4608 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3567 -2.1514 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3638 -1.2340 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5804 -2.2019 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5011 -0.2543 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4881 -0.1864 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4824 1.1269 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7218 1.9470 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0484 2.3258 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8545 3.1686 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3473 2.0258 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1ccc2c3c1-c1ccccc1-c3ccc2
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9470 0.0546 -0.0649 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9070 0.0546 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4137 -0.9636 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0708 -2.3107 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3299 -3.3330 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9179 -2.9874 2.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2515 -1.6537 3.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0235 -0.6133 2.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4711 0.6384 2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4465 1.9373 2.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8884 2.9639 3.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3137 2.6771 4.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3513 1.3469 4.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9366 0.3267 4.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8157 -1.1214 4.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0938 -1.9795 5.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7261 -3.3488 5.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1659 -3.8441 4.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2637 -0.2018 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2637 1.0278 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5884 -2.5616 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0951 -4.3503 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1013 2.1585 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8993 3.9756 2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6113 3.4732 5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6978 1.1267 5.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5722 -1.6294 6.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8933 -4.0162 5.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9117 -4.8816 3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
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+ 16 27 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 28 1 0 0 0 0
+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl
+ OpenBabel08191913463D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3132 6.0658 0.1376 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 10.9819 1.0094 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2712 1.5314 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1292 1.2335 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7617 0.3921 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4633 -0.1159 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7312 1.9044 0.2672 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5104 4.1474 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6454 4.8698 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1443 2.5120 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3007 1.2332 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5944 2.1524 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4563 0.1395 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1469 -0.7508 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 29 30 1 0 0 0 0
+ 29 41 1 0 0 0 0
+ 30 42 1 0 0 0 0
+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913463D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 2.2069 -2.3541 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6498 -3.5149 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0087 -4.7162 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9200 -4.7299 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4919 -3.5405 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1123 -2.3304 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6431 -1.0614 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6539 -3.5596 -2.6190 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.2154 -4.6187 -2.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0945 -2.3941 -3.1886 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4944 -5.9734 0.3018 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.7955 2.7372 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9490 3.1690 -0.8391 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.0823 4.8054 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4820 -3.5029 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4144 -5.6471 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3640 -0.3558 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4326 -0.6531 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2016 -1.2710 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7842 1.5948 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4841 0.9971 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1121 4.6097 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0127 5.4852 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6143 5.2374 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 29 37 1 0 0 0 0
+ 29 38 1 0 0 0 0
+ 29 39 1 0 0 0 0
+M CHG 8 1 -1 2 1 11 1 13 -1 14 1 16 -1 20 1 22 -1
+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O
+ OpenBabel08191913463D
+
+ 37 37 0 0 0 0 0 0 0 0999 V2000
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+ 2.2633 -0.0716 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2383 1.7696 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1350 2.4398 3.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9500 -0.5347 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5813 -1.9574 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4854 -1.6148 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1856 -0.0794 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCOCCOCC
+ OpenBabel08191913463D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc(cc1)Nc1ccccc1
+ OpenBabel08191913463D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C=C/c1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1
+ OpenBabel08191913463D
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+> <Mutagenicity>
+mutagenic
+
+$$$$
+OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C
+ OpenBabel08191913463D
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+ 30 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc2c1nc(s2)N
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0694 -0.0517 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5960 0.1634 -1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9391 1.3550 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0584 1.9057 -2.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1045 3.4661 -2.7173 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0438 1.4893 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5686 3.3988 -4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6976 4.3492 -4.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc(n1)Cl
+ OpenBabel08191913463D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9574 0.0883 0.0195 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7374 0.0883 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4499 1.2753 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4848 0.0892 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8107 -1.0348 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4115 -1.0347 0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0203 2.1416 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCC(C)C
+ OpenBabel08191913463D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0658 -0.0433 -0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5758 0.9889 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0825 0.6944 -2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5758 -0.6674 -2.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4942 0.9889 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4942 -0.6674 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9325 -0.8747 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9325 -1.4187 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9325 2.7204 -3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9325 1.5545 -4.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4942 1.7618 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0838 -0.0016 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6937 -1.6694 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1521 -2.9725 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3408 -4.0366 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3468 -0.8491 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1533 -3.1424 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7053 -5.0343 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c(N)ccc(c1C)N
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0658 0.0744 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5219 0.9837 -3.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4088 2.3889 -3.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3718 -1.5087 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5393 -1.6125 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8222 0.5021 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0742 3.0446 -3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0646 2.8199 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4573 1.8334 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7941 4.8160 -3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2
+ OpenBabel08191913463D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
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+ 0.3171 -3.4674 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8648 -2.2583 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1
+ OpenBabel08191913463D
+
+ 43 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0746 -0.0424 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6013 1.2015 0.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9444 1.6202 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2588 1.0545 1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2417 2.3874 4.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0755 2.0544 2.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4167 2.1364 2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3828 2.5129 3.1784 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.7777 2.4797 2.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6127 3.5153 3.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4698 3.6056 4.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2461 3.3163 5.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1075 2.8736 4.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8273 2.8121 4.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0359 3.4901 6.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0837 3.9587 7.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3003 4.2222 6.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5275 4.0588 5.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4025 4.7762 9.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 12 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0766 0.0506 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5699 1.4040 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1608 2.1099 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9250 1.8965 1.8495 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7702 1.0800 2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8879 0.4966 2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6809 -0.3530 2.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3471 -0.6398 4.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0039 -1.5088 5.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2834 -1.4634 6.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1096 -0.5396 6.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2160 -0.0520 4.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4337 0.8025 4.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7005 -2.1945 7.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8387 -2.9760 7.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5612 -3.0268 6.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1521 -2.2993 5.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7199 -0.7129 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1431 -2.1570 8.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1605 -3.5424 8.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4411 -3.6328 6.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7212 -2.9206 3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)COc1ccc(cc1C)Cl
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0023 0.0582 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2923 0.9924 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2277 0.9924 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7010 1.2378 -0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3580 2.4451 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2732 3.2903 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9078 4.5204 -2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5996 4.8921 -2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3393 4.0835 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0206 2.8655 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1240 6.4439 -2.9687 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0023 0.0582 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5843 0.0411 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5843 1.7588 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2996 2.9910 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6368 5.1598 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8109 1.7970 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4261 2.5910 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5800 1.1332 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1ccc1c2cccc1
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ 4.7468 -3.6395 -3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9866 -0.7532 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7987 -2.0472 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9581 -4.9031 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7123 -6.2342 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5292 -5.6882 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5022 -3.8713 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(CCl)Cl
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9640 -0.0654 0.0666 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7440 -0.0654 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2507 -1.4595 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7440 -2.4440 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3374 -1.9643 -2.2511 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0307 -1.4595 0.3985 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1007 0.2230 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1007 0.6276 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8940 -1.7479 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1007 -3.4254 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2=O
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
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+ -0.1265 -2.7018 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3940 -2.3101 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7272 -0.9419 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7590 -0.0433 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0595 0.4613 0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0719 -0.5321 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0594 -1.4216 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7921 -2.8057 2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4669 -3.2787 2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2050 -4.6461 2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2320 -5.5149 2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5365 -5.0542 2.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8240 -3.7241 2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.1241 -3.8810 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6584 -6.0461 2.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7928 0.6473 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9935 -0.2781 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0652 -1.0724 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2044 -5.0113 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6250 -3.5118 3.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.1327 -3.5401 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C
+ OpenBabel08191913463D
+
+ 66 69 0 0 0 0 0 0 0 0999 V2000
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+ -0.9503 1.2908 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 65 1 0 0 0 0
+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -3.4937 -1.0795 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9562 -1.0581 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0047 1.0340 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1139 -0.3982 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1271 0.4780 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl
+ OpenBabel08191913463D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9433 0.0553 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1014 2.2009 -5.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6280 2.4292 -4.2308 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6172 3.7612 -4.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1174 4.4125 -5.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7483 0.9739 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5315 -0.8663 -4.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C
+ OpenBabel08191913463D
+
+ 63 67 0 0 0 0 0 0 0 0999 V2000
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+ 36 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(F)ccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1
+ OpenBabel08191913463D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 8 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O
+ OpenBabel08191913463D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)OCc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccnc2c1cccc2
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
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+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
+ OpenBabel08191913463D
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+ 36 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913463D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ 24 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ 0.3724 0.1573 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7489 -0.5620 -2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9975 0.3681 -3.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4403 1.1375 -2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7199 1.0387 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1162 1.7765 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1677 2.5712 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8536 2.6828 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4890 1.9544 -2.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9551 3.6506 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6745 3.7452 -3.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5702 4.7788 -3.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6474 5.7781 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3063 4.4769 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8361 4.0951 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6619 3.3191 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9664 3.2685 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5185 3.8290 3.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7959 4.3613 2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4679 4.4648 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5011 0.4297 -4.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5870 1.7267 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0341 2.0213 -3.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5320 3.0194 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1982 4.8092 -4.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2548 6.6406 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8938 6.4999 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0075 2.7961 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9640 3.8532 3.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2679 4.6964 3.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4738 4.8289 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913463D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
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+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3340 2.7200 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4089 2.1882 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6775 -0.0262 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 35 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(c(c1)O)C(=O)c1ccccc1O
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.5686 4.6635 -5.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1562 -1.6713 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0063 -0.3190 -5.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6426 3.9953 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7607 3.8313 -5.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0383 6.2349 -5.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1295 7.6280 -4.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0852 6.6256 -4.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
+ OpenBabel08191913463D
+
+ 43 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9198 0.0588 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1497 -6.1387 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4624 -7.1489 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1c(N)nc2c1cc1ccncc1n2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9064 0.0314 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4163 0.4186 1.3464 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1510 -0.3587 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4942 -1.7682 1.9658 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3788 0.2982 3.3276 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0832 1.5645 3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5869 1.6117 1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 2.7337 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9825 4.0154 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3022 5.1088 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1508 6.3923 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6823 6.6071 2.7799 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3683 5.5280 3.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5113 4.2419 3.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0937 2.8727 4.1476 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5497 0.7293 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2829 -2.1999 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9436 -2.3145 2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1OC1C(=O)O
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0783 -0.0252 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3683 0.5674 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1517 0.5674 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9166 1.3326 -0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9169 -0.1981 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5588 -1.2730 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3264 -2.2725 -1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3667 -1.1603 -1.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0783 -0.0252 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1518 0.5674 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8086 -0.7331 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1311 -1.8674 -2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 9 1 0 0 0 0
+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+S=C1NCCN1
+ OpenBabel08191913463D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.8980 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2480 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5760 1.0980 0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9860 0.7460 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9860 -0.7460 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5760 -1.0990 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2533 2.0382 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3159 0.9725 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6536 1.2920 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6964 -1.3226 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2461 -0.9164 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2534 -2.0393 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cccc(c1C)C
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 3.2553 -2.8927 -3.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4748 -2.9556 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5736 -2.3063 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7696 -2.3142 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6686 -3.7167 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4925 -1.0582 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3895 -1.1483 -3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0509 -2.1704 -5.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9464 -3.3771 -4.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7078 -1.8586 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9779 -1.7662 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6020 -4.7412 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5681 -3.2879 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6799 -3.6591 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)c(cc1O)Cl
+ OpenBabel08191913463D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 3.1730 -0.8330 -0.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5510 -0.2370 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8070 -0.6290 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0840 -1.7940 0.0160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0610 0.7350 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0180 1.6540 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3410 1.1500 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4410 1.9240 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7110 1.2330 -0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6753 -2.1737 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1634 2.7070 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3478 1.5035 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1
+ OpenBabel08191913463D
+
+ 39 44 0 0 0 0 0 0 0 0999 V2000
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+ -1.3267 2.4047 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3037 3.2772 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9115 4.0270 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6202 3.9981 -3.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6363 3.1376 -3.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9719 2.3207 -2.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2947 2.1721 -5.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2869 3.0587 -5.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9198 1.6469 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5773 3.3472 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6729 4.6959 -1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1472 4.6351 -4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0409 2.1179 -6.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7789 3.6803 -5.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9519 -2.7205 -7.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1
+ OpenBabel08191913463D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
+ -0.9792 1.1982 0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3614 2.9661 -3.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4152 1.6914 -4.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0382 0.5988 -3.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3884 -4.9227 -6.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5201 -3.5679 -6.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1939 -2.8430 -5.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3171 -1.5132 -5.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9585 1.9969 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1040 4.1576 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6504 3.8027 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7455 1.5399 -5.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9321 -3.3755 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1618 -6.6719 -5.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6381 -5.4708 -7.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8700 -3.0566 -7.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6719 -0.9828 -5.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0647 0.0338 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0598 -2.7925 1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1283 -8.5089 4.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4377 -6.8296 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5914 -8.9443 5.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9724 -9.5427 4.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7611 -10.3474 5.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0596 -0.0336 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccccc1C(F)(F)F
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9920 2.5233 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6525 3.1976 -1.1437 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.0004 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ 0.3454 -1.1719 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9595 -4.7149 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8782 -4.1991 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1443 -5.9469 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1512 -7.2645 -2.0043 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.9761 -0.4878 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2725 -1.3343 -3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0635 -2.5730 -4.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5427 -4.9729 -3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3282 -7.7785 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4910 -6.3584 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4
+ OpenBabel08191913463D
+
+ 35 40 0 0 0 0 0 0 0 0999 V2000
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+ 0.3315 -0.5995 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1087 -0.5995 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8288 0.0008 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1087 0.6012 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0198 0.4181 5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9315 -0.3093 7.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0734 0.5538 8.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6120 -0.9203 8.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1032 0.5986 9.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 2.1610 0.8520 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0020 -0.5410 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0220 -1.9100 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3493 -2.6507 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3840 -2.3290 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4075 -3.2494 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9125 -4.0615 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6167 -3.7091 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6532 -5.1567 1.1660 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.1142 -5.8354 2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9458 -5.4193 0.7955 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.2100 0.2140 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1390 0.8800 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8967 -2.4585 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4275 -1.5455 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3867 -3.2952 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O
+ OpenBabel08191913463D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0133 0.0389 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5036 -6.1292 4.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7425 -1.1790 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2436 -6.8074 5.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7418 -3.3577 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.4164 -4.6298 2.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3334 -3.2832 2.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7813 -4.5246 2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7491 -6.9113 4.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7583 -6.2416 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3382 -7.6248 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4871 -7.6600 5.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(N)ccc1NC(=O)C
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9513 0.0704 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4779 -0.9964 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8210 -2.3366 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5776 -2.8770 0.7774 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4021 -3.7298 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5497 -6.0029 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7344 -5.3231 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7742 -1.9089 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9761 -5.3458 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6538 -5.7204 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2733 -5.8824 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(cc1)OC(=O)C
+ OpenBabel08191913463D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0882 0.0002 -0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6149 0.5015 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4748 2.1471 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6833 4.2263 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2502 2.9225 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5295 6.9214 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0149 8.3468 -2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0882 0.0002 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9716 -0.1197 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4551 0.5015 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1726 1.3653 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8866 3.7243 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0294 5.0202 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7986 2.7127 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6641 8.6231 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5471 8.4112 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1752 9.0095 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=NC[C@@H](CO)O
+ OpenBabel08191913463D
+
+ 15 14 0 0 1 0 0 0 0 0999 V2000
+ 1.0827 0.0523 -0.0206 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3536 0.0523 -0.0206 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.6245 0.0523 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3595 -1.1711 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9923 -2.2804 0.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.4979 -2.5473 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1549 -2.9422 -0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7023 -3.4621 0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1010 -1.4687 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4115 -0.9832 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2508 -1.9828 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2394 -3.3281 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9629 -1.6568 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3965 -2.2124 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4607 -3.7402 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ -0.4670 -2.1270 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2850 -0.9590 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6930 -1.0380 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4580 0.1000 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8830 1.3770 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4740 1.4340 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2860 0.2980 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0200 0.4300 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1364 3.6453 2.3337 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3003 2.1239 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4858 -2.0776 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0004 -3.0340 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5239 0.0099 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0109 2.3876 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2479 1.3692 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3776 3.5200 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8541 2.5377 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1N(SC2CCCCC2)C(=O)c2c1cccc2
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 1.5860 2.2770 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1370 1.1670 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9370 -0.0150 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3123 1.6688 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3376 3.7712 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2680 -0.6870 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2660 0.7010 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4430 1.4220 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6280 0.7060 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6300 -0.6870 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4470 -1.4060 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2039 1.4258 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4398 2.4917 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5629 -1.2104 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4458 -2.4753 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccccc1CC1CO1
+ OpenBabel08191913463D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9205 0.0230 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4472 0.0409 1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1477 -1.4496 3.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9887 0.0691 3.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5638 0.8898 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9905 0.0230 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1992 -1.2907 2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1966 -2.2338 5.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9291 -3.3340 4.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5218 -2.4889 3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3615 -1.9697 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4901 -0.4772 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3903 0.1976 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9604 0.9826 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1298 -0.2821 3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N
+ OpenBabel08191913463D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0981 -0.0005 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5915 0.7307 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8085 2.0478 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5301 2.7910 -2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0076 2.1966 -3.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2578 0.7542 -3.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0358 0.0162 -2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2106 -1.3546 -2.3345 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7297 -1.9791 -3.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0182 -1.2549 -4.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7866 0.1030 -4.6492 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5951 -1.9664 -5.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9282 -1.7962 -7.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2203 -2.7297 -8.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5348 -3.1893 -8.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2661 -3.1314 -7.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7345 -2.6244 -5.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1706 3.1713 -4.5072 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2828 4.4290 -3.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6931 4.1291 -2.6402 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2286 5.0957 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2928 5.7544 -4.5404 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7415 -1.0093 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9123 -3.0332 -3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2299 -0.9994 -7.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4738 -3.0652 -8.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9394 -3.5795 -9.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2789 -3.4760 -7.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2608 -2.7734 -4.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0399 5.8630 -5.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)Nc1ccc(cc1)OC
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9460 0.0402 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4727 0.3093 1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1208 -0.8144 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5761 -3.3886 9.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8391 -3.7660 7.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0086 -3.3935 6.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5029 -3.6180 10.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7422 -4.2553 9.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1726 -0.6811 3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7042 -4.3601 7.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2711 -3.6380 5.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2940 -3.6739 9.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5611 -5.2301 9.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3055 -4.3422 10.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 19 1 0 0 0 0
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+ 15 29 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(C[C@@H](CC)O)N=O
+ OpenBabel08191913463D
+
+ 30 29 0 0 1 0 0 0 0 0999 V2000
+ 0.9722 -0.0783 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4655 -0.1030 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9722 -1.3562 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4655 -2.5848 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0045 -2.5848 -1.4457 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7395 -3.6981 -2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6134 -4.3704 -1.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.6011 -3.3601 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4750 -2.8286 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3234 -5.4458 -1.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7145 -1.5093 -0.8493 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9407 -1.5093 -0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6155 -0.9431 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6155 0.8039 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0422 -0.0783 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6045 -0.1030 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8222 0.7618 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6155 -1.3736 -3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0422 -1.3562 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8221 -3.4670 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8222 -2.5674 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3547 -3.3239 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0442 -4.4093 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9982 -4.7446 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2163 -3.8334 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0661 -2.5497 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0100 -3.6389 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1703 -2.1173 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8598 -2.3553 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8983 -5.0962 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 30 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C=C/C=C/C=O
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0530 -0.0586 0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3239 -0.0586 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0839 -1.3022 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4443 -1.3022 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2043 -2.5459 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5647 -2.5459 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3247 -3.7895 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5956 -3.7895 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8589 0.8169 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5489 -2.1777 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9793 -0.4268 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6693 -3.4214 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0997 -1.6704 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7897 -4.6650 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 12 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O
+ OpenBabel08191913463D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0923 0.0154 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6190 0.1239 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1256 1.4189 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8209 1.4557 -3.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3332 0.2749 -3.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9597 0.3053 -4.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0910 1.4740 -5.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5957 2.6820 -5.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0890 2.7413 -3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8335 3.9207 -3.1770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1563 3.8936 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7610 2.6105 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0300 2.6194 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2532 3.8014 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0329 3.7961 1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1537 5.0166 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8418 5.0801 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5895 3.8257 -6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4762 3.8831 -7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4500 2.7519 -7.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7398 1.4252 -7.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6847 0.3659 -7.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9358 2.7679 -8.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0923 0.0154 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9756 -0.7060 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4510 0.1239 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2265 -0.6558 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3670 -0.6028 -5.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3003 1.6991 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4428 4.2476 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9404 4.3492 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2644 2.7877 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0805 5.9236 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1435 6.0280 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8732 4.6108 -6.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4969 4.7302 -7.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2718 2.8640 -6.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9913 1.2608 -7.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3844 0.5193 -6.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1702 2.6633 -9.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccnc1
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 2.5010 -0.1150 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9970 0.0050 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3580 1.2170 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0210 1.2690 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7150 0.0690 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1340 -1.1260 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2020 -1.1310 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8115 -0.6343 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8212 -0.6580 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9368 0.8622 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9279 2.1226 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5381 2.2057 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7841 0.1074 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6944 -2.0809 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 9 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 5 13 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(CC)CC
+ OpenBabel08191913463D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0422 0.0731 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5689 -0.9100 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0756 -2.2786 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5456 -2.2786 0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0356 -3.6022 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5289 -3.9185 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0356 -1.2609 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5289 -1.5772 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0422 0.0731 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9256 -0.6873 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5011 -0.9100 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7189 -3.0193 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7189 -2.5013 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1056 -3.6022 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6789 -4.3429 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8856 -3.1777 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8856 -4.8819 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4589 -3.9185 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6789 -0.2975 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1056 -1.2609 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4589 -1.5772 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8856 -0.8364 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8856 -2.5406 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9427 -0.0040 -0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1688 -0.0040 -0.0818 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9038 1.0198 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4342 2.3128 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9616 3.3681 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9836 3.0807 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4716 1.7508 -2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9141 0.7074 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4420 -0.6341 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4058 -0.8924 -2.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0045 0.1057 -3.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5248 1.4406 -3.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0999 2.4466 -4.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5854 3.7628 -4.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5888 4.0690 -3.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1198 2.1158 -5.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5692 0.8283 -5.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0239 -0.1605 -4.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5260 -1.5355 -4.5779 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.4258 -1.7845 -5.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9888 -2.5386 -3.8151 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.6454 2.5067 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6064 4.3679 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0360 -1.4304 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7551 -1.9000 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0043 4.5425 -4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2396 5.0792 -3.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5628 2.8826 -5.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3495 0.5964 -5.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 21 1 0 0 0 0
+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(N)cc(c(c1C)N)C
+ OpenBabel08191913463D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0241 -0.0886 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5508 -1.1146 -0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8939 -1.1005 -2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0663 -1.3444 -3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4512 -1.6194 -2.8299 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2462 -1.3333 -4.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4781 -1.0844 -4.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4891 -0.8319 -4.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1981 -0.8417 -2.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2842 -0.5747 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8557 -0.5564 -4.4963 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7851 -1.0761 -6.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6675 -0.2633 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6675 0.8592 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0941 -0.0886 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1651 -1.8004 -3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6982 -1.6293 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5165 -1.5305 -5.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0557 -1.3097 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6970 0.3991 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8643 -0.6257 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0624 -0.5508 -5.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5972 -0.3708 -3.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5582 -2.0353 -6.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1912 -0.3282 -6.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8222 -0.8589 -6.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 14 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O
+ OpenBabel08191913463D
+
+ 33 33 0 0 1 0 0 0 0 0999 V2000
+ 1.0553 -1.9197 1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4815 -1.5495 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3462 -0.0360 0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0771 0.3990 1.6769 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0980 -0.7493 2.6726 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5913 -2.0712 2.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0980 -2.2530 0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6966 -1.4831 0.9805 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3662 -3.0971 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5758 -4.1451 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3797 -3.4896 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6048 -4.0109 -1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3778 -3.3969 -1.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8287 -2.0712 2.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7113 -0.2726 3.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4083 1.5119 2.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0265 0.3144 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9612 -1.5049 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1077 -1.8919 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4877 -1.9933 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7588 0.3800 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0809 0.6749 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0861 -1.1562 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9480 -2.8738 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2190 -1.8986 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2892 -3.2892 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3974 -3.1360 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2923 -4.9539 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1785 -4.5358 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1620 -1.3211 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2946 -0.5266 4.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5299 1.2540 2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7151 0.7107 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 21 1 6 0 0 0
+ 3 17 1 0 0 0 0
+ 3 2 1 0 0 0 0
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+ 4 22 1 6 0 0 0
+ 4 5 1 0 0 0 0
+ 4 3 1 0 0 0 0
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+ 9 27 1 0 0 0 0
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+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2
+ OpenBabel08191913463D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9101 0.0061 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4034 0.3365 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8768 -0.6374 -2.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2729 -0.8262 -2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7795 -1.8686 -3.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -2.0965 -4.8413 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8742 -3.3109 -5.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3125 -3.8324 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1475 -4.3146 3.2365 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5779 -4.6485 3.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2729 -4.6585 4.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2257 -4.9817 1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3544 -4.9959 -4.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3269 -5.2809 -6.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5534 -0.9603 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5534 0.7399 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9801 0.0061 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6666 0.3365 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7601 1.3029 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6733 -1.4970 -5.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2824 -4.7109 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7935 -4.2820 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8269 -5.0651 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5045 -3.8864 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2887 -3.5232 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7128 -4.0910 4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7429 -5.8356 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1272 -4.1473 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2629 -5.1968 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0058 -5.3496 -3.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6512 -6.6739 -5.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1840 -5.8905 -7.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0421 -3.7047 -7.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 23 42 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 26 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 46 49 0 0 0 0 0 0 0 0999 V2000
+ 1.0407 0.0851 -0.0332 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.3593 1.5627 3.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1331 2.9939 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3348 3.2330 5.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3596 3.4547 6.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7314 0.9806 7.6557 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.4359 -0.1944 7.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1119 1.7932 8.3666 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.7875 0.4091 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6115 1.5876 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12.1344 4.5993 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7721 3.9208 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7499 0.5975 5.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5355 -0.2822 6.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8071 3.4330 8.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4798 4.5177 6.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 33 35 1 0 0 0 0
+M CHG 6 1 -1 2 1 20 1 22 -1 33 1 35 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCc1cc(O)cc(c1)O
+ OpenBabel08191913463D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0344 0.0176 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5278 -0.5527 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5422 -0.5527 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8844 0.0481 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6778 -2.3778 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1044 -1.9764 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8844 -3.8321 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8844 -2.4284 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3489 -3.4307 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3489 -1.8276 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9349 -5.4067 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1983 -7.2513 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3971 -4.8851 -5.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1605 -1.5418 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9076 -1.3070 -4.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C
+ OpenBabel08191913463D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
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+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913463D
+
+ 53 58 0 0 0 0 0 0 0 0999 V2000
+ 1.0010 0.0998 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4943 0.8147 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2364 0.1960 -2.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8339 2.2734 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7373 2.9156 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5081 4.2501 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2915 5.1875 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6276 6.4270 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9985 6.0844 3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4865 5.0226 2.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4690 2.1741 -3.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5142 1.3875 -3.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3001 0.6229 -3.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0449 0.6295 -5.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9065 1.2333 -7.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9956 1.4137 -5.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2042 2.1743 -4.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5170 -0.1775 -8.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5867 -1.0622 -8.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6040 2.4012 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4636 6.5419 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5806 4.7658 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6543 8.4386 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7573 8.1440 3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9087 5.9621 3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0000 4.0841 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6225 3.8661 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7021 1.3830 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0963 0.0309 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0330 0.8380 -7.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0095 2.1694 -7.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6028 2.7561 -5.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0380 0.1153 -9.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9313 -1.4608 -9.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0352 -2.1233 -7.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2905 -1.2004 -5.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 33 1 0 0 0 0
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+ 30 52 1 0 0 0 0
+ 31 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1C(C)(C)C)cccc2
+ OpenBabel08191913463D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 3.4330 -0.6400 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1190 -0.2260 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5140 0.7680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2780 -0.6380 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4080 -1.5000 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6860 -0.9940 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.3970 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8470 1.2540 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6539 -1.6357 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1849 0.0492 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3554 -3.0677 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1217 -2.7864 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9243 -4.3298 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3211 -3.1047 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2784 -2.4500 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0225 -3.9303 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2616 -2.5595 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5210 -1.6631 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9056 0.7803 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0228 2.3094 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913463D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0849 0.0505 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5949 -0.0123 -1.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2502 -1.1355 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0135 -1.8037 -3.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0623 -2.6699 -3.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0092 -3.1104 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1480 -2.4514 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2373 -1.4998 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8677 -4.2480 -2.9616 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6839 -4.9279 -4.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6061 -4.4547 -5.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9004 -4.2706 -6.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7610 -4.0702 -7.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1806 -4.2309 -3.3552 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1680 -4.5385 -2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4285 -4.7924 -3.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2558 -4.9103 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9755 -4.7149 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9376 -4.5754 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0901 -2.9903 -4.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9779 -2.6800 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3244 -1.0483 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4648 -4.6917 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0528 -5.1455 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7790 -4.6700 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)C=C
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9359 0.0767 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4293 -0.6703 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9359 0.0155 2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1100 0.4777 3.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4303 0.1484 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3144 -0.3464 1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5793 1.0851 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5793 -0.4061 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0059 0.0767 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6407 -0.6703 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7859 -1.6788 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7870 0.6311 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3663 -0.2528 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1
+ OpenBabel08191913463D
+
+ 30 32 0 0 1 0 0 0 0 0999 V2000
+ 0.9226 0.0614 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1177 -1.8411 -0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.3171 -3.9921 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2348 -7.4513 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3156 -0.8286 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5412 -2.2778 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0412 -3.6082 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0217 -7.6053 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9503 -9.0189 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6854 -8.0899 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3136 -5.7523 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 30 1 0 0 0 0
+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C
+ OpenBabel08191913463D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0894 0.0098 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5653 1.5799 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1624 1.8512 3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2434 0.8010 3.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2244 -0.5232 3.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6484 -1.6136 4.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6446 -2.9429 3.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0352 -3.9684 4.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4777 -3.7043 6.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4845 -2.3750 6.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0582 -1.2967 5.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0553 0.0405 6.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6649 1.0502 5.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9011 -2.1178 7.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2898 -3.1530 8.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2773 -4.4620 8.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 -4.7450 6.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9561 -6.0270 12.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5317 -6.3152 11.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1167 -5.2445 10.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6923 -5.5327 9.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1554 2.8593 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2124 -1.7669 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3275 -3.1551 2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0177 -4.9724 4.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3697 0.2643 7.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6757 2.0547 5.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9152 -1.1149 8.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6085 -2.9547 9.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9630 -5.0173 12.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5247 -7.3249 10.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1236 -4.2348 10.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3331 -7.0531 7.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6877 -7.2376 8.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0196 -7.6201 9.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 24 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cccnc1
+ OpenBabel08191913463D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 2.1620 0.0600 -0.0040 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8060 0.0040 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2070 -1.2240 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1580 -1.2700 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8580 -0.0810 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2740 1.1150 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0690 1.1750 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7892 -2.1217 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6733 -2.2077 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9271 -0.1227 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5651 2.1228 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2
+ OpenBabel08191913463D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9130 -0.0290 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2030 -1.0390 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8384 -1.9429 -1.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3170 -1.0390 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8028 -2.2913 -1.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2205 -2.4932 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3295 -3.2879 -3.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6555 -4.6386 -2.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5721 -5.0339 -3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9599 -6.2530 -3.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4018 -7.1001 -2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4693 -6.7410 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1070 -5.5401 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1623 -5.2530 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8884 -1.1513 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2865 0.0604 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8197 0.2146 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3040 1.0511 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3216 2.4633 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4941 3.1100 -2.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6587 2.4022 -2.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6798 1.0086 -2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5012 0.3566 -2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2276 -1.0034 -2.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9130 -0.0290 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6961 -1.0092 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5450 -3.0559 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7016 -3.0316 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3612 -3.4334 -3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8489 -2.7509 -3.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2132 -4.3790 -4.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1381 -6.5410 -4.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9170 -8.0422 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8000 -7.3982 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4611 -5.9110 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6588 1.0837 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2847 0.3210 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4369 3.0192 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5161 4.1798 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5529 2.9407 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5679 0.4650 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8966 -1.7599 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CON
+ OpenBabel08191913463D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9650 0.0149 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4916 1.3387 0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9483 1.8105 1.3095 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 -0.3536 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 -0.6142 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0350 0.0149 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9683 1.8105 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 2.7614 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccc(cc1)C
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0858 0.0513 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3567 0.0513 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1074 -1.2485 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5060 -1.2954 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1865 -2.4798 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4755 -3.6801 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0947 -3.6726 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4287 -2.4592 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2245 -5.0025 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8917 0.9777 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0574 -0.3784 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2564 -2.4870 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5472 -4.5919 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3588 -2.4543 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8349 -5.0485 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8435 -5.0800 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5225 -5.8099 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC(C1=C(Cl)C(=O)OC1O)Br
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9593 0.0771 0.0490 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9193 0.0771 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4260 1.3647 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4786 1.5572 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6771 0.3015 1.8192 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5461 2.9868 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2483 3.4500 2.8644 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5713 3.7609 0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6155 2.6319 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4254 2.5940 1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5727 -1.4556 1.0814 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2760 0.0074 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3128 2.7782 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6579 2.4581 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#[N+]c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.8920 0.0610 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8260 -0.0670 -0.0140 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.4100 -0.0640 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 1.1920 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5500 1.2370 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2760 0.0760 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6470 -1.1630 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2700 -1.2720 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7435 0.1418 0.0944 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.3083 1.2300 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4800 -1.0128 0.1307 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -0.4197 2.0841 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0533 2.1812 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2412 -2.0521 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2321 -2.2160 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 11 1 0 0 0 0
+M CHG 3 2 1 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1Oc2c(O1)cc(cc2)C[C@@H]1CO1
+ OpenBabel08191913463D
+
+ 23 25 0 0 1 0 0 0 0 0999 V2000
+ -2.2740 0.0060 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4320 1.1620 -0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1460 0.6900 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1570 -0.6900 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4470 -1.1520 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9950 -1.4250 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1890 -0.7010 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2170 0.6890 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0100 1.4160 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5058 -1.4597 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6001 -2.3586 1.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5500 -3.4481 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5856 -2.2147 2.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0173 -0.0014 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7689 0.0208 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9828 -2.4949 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1536 1.2057 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0000 2.4859 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5535 -2.0569 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3186 -0.7639 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6677 -2.3386 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8051 -3.9214 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8445 -4.4026 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 14 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 11 21 1 1 0 0 0
+ 12 13 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0866 -0.0449 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3766 0.5422 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7403 0.3054 -2.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1047 0.9836 -3.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4799 0.7536 -4.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9075 1.8953 -3.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2744 2.1329 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6192 1.4439 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2493 3.0151 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5405 3.1880 -0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9306 3.7224 -2.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6593 3.5767 -3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6067 2.6297 -4.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3163 2.4551 -5.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3719 4.3137 -4.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3429 5.1844 -4.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6249 5.3394 -2.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9210 4.6102 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0866 -0.0449 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5117 -0.4014 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2058 0.0994 -5.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8897 1.6150 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1575 4.1963 -5.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8892 5.7494 -5.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3869 6.0234 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1422 4.7330 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 24 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 25 1 0 0 0 0
+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1ccncc1
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0054 0.0897 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4987 -0.5184 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2319 0.1683 2.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8659 -1.9479 1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1915 -2.3567 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5397 -3.6630 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6461 -4.5758 2.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3754 -4.1843 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0523 -2.8976 2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6487 1.0948 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6487 -0.4874 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0754 0.0897 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9310 -1.6633 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5616 -3.9589 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3479 -4.9101 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0784 -2.6322 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC
+ OpenBabel08191913463D
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0709 -0.0147 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5642 1.3544 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0542 1.6617 -1.8439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0989 1.9095 -2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3002 1.2969 -4.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5109 1.8125 -5.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1107 1.5278 -6.5834 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0958 0.7319 -6.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6023 2.5316 -5.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7780 3.0528 -3.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9478 2.6985 -2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2117 3.1804 -1.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3579 2.8181 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5758 2.7594 -6.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6150 3.4573 -5.8669 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5886 3.6852 -6.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0804 4.9634 -7.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1987 5.0141 -8.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5489 4.0474 -8.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9763 2.8246 -8.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9684 2.6686 -7.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5029 4.2739 -9.9409 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -7.9968 5.3843 -10.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8402 3.2443 -10.7794 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4994 1.7213 -2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1285 2.7958 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7142 -0.7547 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7142 -0.2384 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1409 -0.0147 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5058 1.3544 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9209 2.0945 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0049 0.5056 -4.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6702 1.8826 -7.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2862 1.0236 -5.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3277 -0.4371 -5.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7618 -0.3489 -6.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5734 3.7466 -3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3566 1.7540 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6364 3.1565 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7100 3.2710 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6533 5.8335 -6.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8028 5.8971 -7.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3180 1.9770 -9.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4852 1.7193 -7.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9423 0.7739 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6658 1.9557 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9622 2.5614 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1805 2.8391 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6857 3.7432 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 51 1 0 0 0 0
+M CHG 2 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0505 -0.0391 -0.0769 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8305 -0.0391 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3372 0.3701 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7125 -0.5994 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7877 -0.1309 3.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8628 1.1421 3.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5454 2.0530 2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3295 1.6577 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4335 3.4758 3.2712 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0270 5.7531 2.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9863 6.5224 2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1866 7.9160 2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0620 8.4676 3.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0248 7.6402 3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9695 6.2826 3.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0045 9.8945 3.5461 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9520 10.7484 2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9996 10.4676 4.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1872 -1.0204 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1872 0.6541 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9262 -1.6109 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7833 -0.8586 4.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1562 1.4444 4.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1537 2.3940 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1103 6.1010 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5870 8.5682 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8330 8.0559 4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6923 5.6464 3.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3642 11.1652 3.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4004 11.5383 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3251 10.1631 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9428 9.9683 5.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9791 10.3414 4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8012 11.5103 4.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N1C2C1c1cccc3c1-c1c2cccc1C1C3N1
+ OpenBabel08191913463D
+
+ 30 35 0 0 0 0 0 0 0 0999 V2000
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+ 0.5128 1.2733 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0461 0.8545 -2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6683 4.9667 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0228 0.0148 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1253 1.6374 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4116 -0.1489 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3153 -0.7678 -4.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7312 1.1788 -5.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7028 3.2629 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9554 5.3582 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2139 5.8846 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8077 2.7669 -3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O
+ OpenBabel08191913463D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0708 -0.0392 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5975 0.6454 -1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9405 2.0077 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2281 2.4095 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5878 3.7447 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9258 4.1514 -1.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6519 4.6761 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3359 4.2831 -2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0385 2.9428 -1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3963 2.5578 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3548 3.4535 -2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7609 3.0251 -2.2069 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -2.0375 4.7957 -2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6800 5.2079 -2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3736 6.4650 -3.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5597 8.4087 -3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5263 7.7062 -3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7959 3.7016 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 37 1 0 0 0 0
+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O
+ OpenBabel08191913463D
+
+ 47 50 0 0 1 0 0 0 0 0999 V2000
+ -0.6309 2.9679 -2.8256 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7183 3.0343 -2.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1139 1.0378 4.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6726 2.5737 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0206 4.5178 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6748 4.8646 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(=C)F
+ OpenBabel08191913463D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0463 -0.0217 -0.0859 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3763 -0.0217 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0565 -0.7017 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0413 0.6432 -1.0265 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1265 -0.7017 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5215 -1.2366 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -2.3110 0.5160 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 0.1140 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0320 0.8980 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1110 0.1130 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2650 0.5600 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7450 -1.1660 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7080 -1.3490 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6692 -2.2441 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9624 -2.0020 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9516 -3.1560 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8364 -4.2332 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9437 -5.0541 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6477 -4.4088 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0472 -3.2088 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8723 -4.9181 1.1340 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.0322 1.9168 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0854 -1.9317 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0396 -1.8749 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3177 -0.9927 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1801 -6.0044 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)NNc1ccccc1
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0983 0.0132 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5917 0.3319 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1390 -0.5050 -2.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9468 1.6080 -2.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7632 2.5431 -1.3325 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1183 3.8193 -1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4120 4.3092 -2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4974 5.6342 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5391 6.2488 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2980 5.6775 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1115 4.4445 -2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7417 -0.9507 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7417 0.7529 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1683 0.0132 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6068 1.8218 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1032 2.3293 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2689 3.7377 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4014 6.1759 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7239 7.1456 -3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4599 6.1982 -3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1463 3.9840 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1nc1ccccc1n2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0952 0.0196 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3602 -1.0096 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8036 -1.2738 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1229 -2.1465 2.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0105 -2.7840 2.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5285 -2.5554 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8144 -1.6328 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2762 -1.3952 -0.9203 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3828 -1.9979 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9274 -1.7652 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0881 -2.4263 -3.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7342 -3.2928 -2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2747 -3.5434 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0985 -2.9203 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6381 -3.1583 0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5852 0.7338 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1152 0.0196 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6980 -0.8002 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5040 -2.3180 3.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5079 -3.4556 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4387 -1.0994 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4954 -2.2669 -4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6285 -3.7810 -2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8083 -4.2188 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 15 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C
+ OpenBabel08191913463D
+
+ 57 60 0 0 0 0 0 0 0 0999 V2000
+ 0.9504 0.0671 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2702 1.1626 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2498 1.1626 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7598 2.5165 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6098 2.3112 2.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8001 1.4086 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2894 0.0546 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7598 0.0546 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2496 0.3005 2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7603 1.6545 3.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5781 2.5514 3.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0849 3.8966 4.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8607 5.0655 3.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4428 6.2383 3.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1984 6.2904 4.9772 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4187 5.1187 5.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8893 3.8733 5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1829 2.7053 5.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9694 2.7648 7.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2634 1.5712 7.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0779 1.6193 8.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4891 3.9838 7.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2219 5.1439 6.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3609 1.6495 5.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4154 -0.7945 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0204 0.0671 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6064 0.9905 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9276 3.1478 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3542 2.9757 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3954 1.2654 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3941 1.8675 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6460 -0.1177 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6458 -0.7200 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4032 -0.8922 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1796 0.3004 2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6060 -0.4743 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3550 1.5108 4.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2589 5.0919 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2586 7.1541 3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7892 1.7646 5.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6178 2.2495 9.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0400 2.0121 8.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1896 0.6325 9.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0941 4.0110 8.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6200 6.0727 7.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1109 0.8541 7.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2602 1.4355 8.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 2 0 0 0 0
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+ 29 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C1=C(CC)C(OC1=O)C
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0673 0.0404 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5939 -0.7318 1.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9370 -2.1062 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6676 -2.6450 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4303 -2.9327 2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7715 -2.9668 2.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9815 -2.2761 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7257 -0.7797 2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8021 -3.7834 4.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6717 -3.6685 3.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0324 -4.6722 4.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7106 1.0450 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7106 -0.3824 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1373 0.0404 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1536 -2.6590 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8411 -2.4605 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8660 -0.5954 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5774 -0.2936 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5535 -0.3969 3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8309 -3.1447 4.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9990 -5.2439 5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9128 -4.0641 4.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0514 -5.3344 3.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc2c1cccn2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9882 -0.0559 0.0821 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7682 -0.0559 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4271 1.0883 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7436 1.1416 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4826 0.0398 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8349 -1.1882 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4258 -1.1979 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7873 -2.4309 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5608 -3.5412 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9111 -3.5084 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5209 -2.3688 0.2349 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8725 2.0017 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2284 2.0936 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5511 0.0961 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7798 -2.5335 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1126 -4.3743 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4625 -4.4226 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(CC(=O)C)C[C@H](O)C
+ OpenBabel08191913463D
+
+ 23 22 0 0 1 0 0 0 0 0999 V2000
+ 6.6099 -3.2874 -2.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC
+ OpenBabel08191913463D
+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2cccc3c2c2c4c1cccc4ccc2cc3
+ OpenBabel08191913463D
+
+ 30 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc(c1)N
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ -2.4397 -2.0075 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2850 -0.4567 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO
+ OpenBabel08191913463D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 19 1 21 -1 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCC(=O)NC1=O
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9404 0.0442 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1
+ OpenBabel08191913463D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
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+ 21 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F
+ OpenBabel08191913463D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+ 5 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(CC[C@H](O)C)N=O
+ OpenBabel08191913463D
+
+ 30 29 0 0 1 0 0 0 0 0999 V2000
+ -0.1295 4.9871 -3.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8363 -1.6180 -4.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)cc1c(c2)cccc1
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ -0.9697 -1.3385 -4.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0746 -1.1599 -6.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1
+ OpenBabel08191913463D
+
+ 70 73 0 0 0 0 0 0 0 0999 V2000
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+ 30 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9692 -0.0826 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2682 -0.5861 -2.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C[Si](Cl)(Cl)C
+ OpenBabel08191913463D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9970 -0.0839 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3168 -1.0421 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5532 -1.0421 0.7398 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2632 -2.8706 -0.0905 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8518 -1.7958 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8198 1.3104 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8198 0.2938 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2465 0.3918 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C
+ OpenBabel08191913463D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c2ccccc2c(c2c1cccc2)C
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.0116 -0.7864 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4301 -0.5932 3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7745 0.8613 5.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2818 -0.2315 6.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9058 -2.9941 3.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4698 -3.2005 2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0185 -2.0874 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6175 -0.0797 7.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8109 -5.3385 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3992 -4.0180 4.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3137 -5.0706 3.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1
+ OpenBabel08191913463D
+
+ 35 40 0 0 1 0 0 0 0 0999 V2000
+ 4.3910 -0.6550 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1910 -2.1420 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6360 -0.7970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0040 -0.4830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9810 -1.6300 -0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -4.3700 -1.1680 0.4000 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.8103 2.8817 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1228 -2.2074 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5966 0.1591 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1cc1ccccc1c2
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ -1.1860 -2.9950 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9356 0.0689 0.0333 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8956 0.0689 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4023 0.5702 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9615 -0.3019 -2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2860 1.5838 -3.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6704 2.3759 -2.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1951 1.8472 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4504 2.7029 -0.6738 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.2523 0.7109 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2523 -0.9260 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9567 -1.3644 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2302 -0.2216 -3.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 1.9519 -4.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C(c1ccccc1)N=N#N)O
+ OpenBabel08191913463D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+ 3.0020 1.3562 3.4674 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOCC
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9478 -0.0654 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4412 -1.3744 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9145 -2.4577 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6288 -1.3744 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6912 -1.5362 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6912 -3.2739 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4845 -1.7910 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9112 -2.6072 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4845 -3.5288 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 4.1498 -1.0335 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3296 -1.9010 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9394 -4.5604 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5389 -5.7048 4.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6622 -1.5368 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ 3.0953 1.2273 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8486 -3.2923 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5652 -2.0222 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2001 1.7746 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1059 2.5367 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4101 2.2274 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4977 0.1666 4.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3225 -1.7095 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9922 -1.4355 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)c1ccccc1C
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0376 0.0430 -0.0821 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8176 0.0430 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4531 1.1433 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5683 -1.2568 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9668 -1.3036 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6474 -2.4881 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9364 -3.6884 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5182 -0.3867 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7173 -2.4952 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4637 -4.6193 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0081 -4.6002 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0191 -2.9594 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0025 -2.9673 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0176 -1.4502 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ -1.9121 2.8176 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5032 3.8908 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7325 4.2742 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0090 3.0056 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4229 1.9825 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4798 2.1613 2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8312 4.4582 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5369 5.6815 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1277 6.7073 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0682 6.5253 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6276 5.8449 2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9987 4.8205 3.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3116 3.6200 3.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7972 4.5829 -3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4224 6.7051 -3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3232 7.0641 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8925 1.0534 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7745 1.3721 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6576 7.6368 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7756 7.3142 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1736 6.7651 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8364 4.9576 3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6161 2.8450 4.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 36 1 0 0 0 0
+ 25 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N
+ OpenBabel08191913463D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9380 0.0635 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4313 -1.3491 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0080 -4.2580 3.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8800 -3.1489 3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2671 -3.2516 3.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7835 -4.3573 3.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9944 -5.4314 4.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6225 -5.4268 4.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2334 -4.4217 4.0876 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5813 0.7078 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5813 0.4136 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6387 -1.3491 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7880 -1.9934 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6900 0.0176 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0807 -0.0586 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1424 -3.8153 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8276 -5.2595 3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2349 -6.1350 4.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9167 -2.4513 2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4560 -6.2781 4.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0241 -6.2578 4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6422 -5.2432 4.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8306 -3.6448 3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCON(C(=O)c1ccccc1)OC(=O)C
+ OpenBabel08191913463D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9439 0.0768 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4372 1.0078 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9439 2.4168 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4706 2.8634 -0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7724 0.8738 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1960 0.0954 -2.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1396 0.6151 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4360 0.2420 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5762 -0.3073 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6928 -0.1686 2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4500 0.2687 2.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2009 0.6985 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5963 2.2574 -2.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0696 1.3877 -3.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7024 1.6463 -5.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5872 0.4133 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5872 -0.9151 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6328 1.0078 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5872 3.0721 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2418 1.1040 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3616 1.6174 -5.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1452 0.8945 -5.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl
+ OpenBabel08191913463D
+
+ 23 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9647 0.0620 -0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4914 1.0666 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3228 2.3792 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2398 4.0208 0.1080 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5773 2.0559 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1564 0.8620 2.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6179 0.6512 2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8379 1.3740 3.0182 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9207 -0.7490 2.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5563 -2.0625 1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9155 -2.8255 2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9989 -1.7057 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2351 -0.4465 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7581 -0.2281 0.1386 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3315 -2.0025 1.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6629 -3.3363 1.7418 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3846 -1.1278 4.3000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9346 0.0661 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4279 -0.1970 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3027 0.6637 1.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7951 -1.4894 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1558 -2.1054 2.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3862 -3.0063 3.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6021 -3.5176 3.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4751 -2.9063 2.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5779 1.0175 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5779 -0.7002 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0046 0.0661 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2050 -1.9171 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2321 -3.2932 4.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8888 -4.3648 4.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5055 -3.1948 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7319 -1.5125 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2
+ OpenBabel08191913463D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 0.9636 2.1215 -9.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5778 -0.3830 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5778 0.9704 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0045 -0.0254 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7399 -3.7902 -5.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8379 -0.4105 -11.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4943 2.0094 -11.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8033 3.1781 -9.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C
+ OpenBabel08191913463D
+
+109108 0 0 0 0 0 0 0 0999 V2000
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+ 50109 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C
+ OpenBabel08191913463D
+
+102105 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 23 1 25 -1 55 1 57 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)CCC1OC1
+ OpenBabel08191913463D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0074 0.0975 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0972 1.1381 6.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3677 -0.3548 6.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1169 -0.0440 3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2542 -1.0405 5.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3395 -0.7548 6.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0066 -0.0542 0.0838 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N
+ OpenBabel08191913463D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
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+ -1.2713 -1.2286 -0.3760 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7779 -0.9877 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2713 0.3562 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9376 1.5009 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6279 -2.1746 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8479 -0.9877 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4213 -1.7641 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7340 1.4091 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0956 3.6153 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7813 -0.1620 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4213 0.7399 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1nsc2c1cccc2
+ OpenBabel08191913463D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0479 0.0587 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3379 1.1070 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0645 3.1494 1.1945 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9170 2.3696 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6485 1.0332 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4065 -0.0143 2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3621 0.2749 2.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6173 1.5541 3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9200 2.5973 2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0479 0.0587 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2261 -1.0284 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9317 -0.5220 3.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3899 1.7401 4.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1ccc2c(o1)c1ccoc1cc2
+ OpenBabel08191913463D
+
+ 20 22 0 0 0 0 0 0 0 0999 V2000
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+ 14 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
+ OpenBabel08191913463D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+ -1.0565 -0.4235 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0552 -0.7862 5.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0503 -0.2244 5.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1282 1.6284 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ON(c1ccc(cc1)Cl)C(=O)C
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0263 -0.0235 -0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5696 -0.9348 -1.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5249 -1.7231 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6023 -2.2825 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5114 -3.0827 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3250 -3.2973 -3.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2350 -2.7821 -3.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3377 -1.9751 -3.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8756 -1.1243 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0263 -0.0235 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3405 -3.5247 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0256 -1.8721 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0256 -3.1104 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4523 -2.1354 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(C1CO1)CO
+ OpenBabel08191913463D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0520 0.0821 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5787 1.2629 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4913 1.2629 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2558 3.4241 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5399 2.9169 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7287 2.1999 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1554 1.3101 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9454 -0.6582 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+ -1.4050 -0.0210 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7100 1.1890 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2551 2.1097 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN=NO
+ OpenBabel08191913463D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0690 0.0703 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5624 0.7822 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5076 0.7822 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N
+ OpenBabel08191913463D
+
+ 61 63 0 0 0 0 0 0 0 0999 V2000
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+ 34 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1C2C1C1N=NC2C2C1O2
+ OpenBabel08191913463D
+
+ 16 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0632 0.0774 0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4832 0.0774 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)C1OC1C(=O)c1ccccc1
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccccc1
+ OpenBabel08191913463D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(CCCC)CCO
+ OpenBabel08191913463D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)c(N)sn2
+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1c(N)nc2c1c1cccnc1cc2
+ OpenBabel08191913463D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
+ OpenBabel08191913463D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O
+ OpenBabel08191913463D
+
+ 38 41 0 0 1 0 0 0 0 0999 V2000
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+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c2ccc(=O)oc2cc2c1cco2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0277 0.0055 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5543 -1.3082 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8974 -1.9607 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2369 -1.9065 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2203 -1.0647 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4768 -1.0371 -1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8986 -1.8740 -2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0101 -1.9627 -3.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9329 -2.6651 -3.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6258 -2.6987 -3.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7765 -3.5387 -3.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4796 -3.5309 -3.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0136 -2.7867 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4094 -3.1423 -2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6432 -4.0118 -3.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5147 -4.2915 -3.8727 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6710 0.3319 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6710 0.6689 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0977 0.0055 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9454 -0.4411 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1847 -0.3809 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0962 -4.1476 -4.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1209 -2.7727 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6014 -4.4497 -3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 23 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913463D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9758 -0.0631 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2658 0.9692 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7298 2.2623 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1854 3.3211 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8533 3.1093 2.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3268 1.7948 2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7444 0.7294 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4116 1.5501 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9872 2.6256 3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4958 3.9815 3.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4513 4.2307 2.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0023 5.5493 2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5580 6.5886 3.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6069 6.3708 4.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0756 5.0563 4.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1243 4.8134 5.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5936 3.4485 5.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0371 2.4137 4.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6836 5.8920 6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2201 7.1761 5.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1972 7.4268 4.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9758 -0.0631 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5234 2.4284 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5512 4.3110 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0924 -0.2701 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7661 0.5539 3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2102 5.7359 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1978 7.5822 3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3873 3.2631 6.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3968 1.4205 5.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4730 5.7250 6.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6646 7.9928 6.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8546 8.4290 4.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C
+ OpenBabel08191913463D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9057 0.0273 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3990 -0.3782 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0023 0.7977 2.6300 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8123 0.7977 2.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4961 1.9999 2.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8892 2.0049 2.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5964 0.7998 2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9082 -0.3940 2.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5057 -0.4214 2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8402 -1.5936 2.6351 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6421 3.3253 2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2815 4.1214 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9652 4.5083 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6522 5.0694 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6413 5.2928 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9573 4.8992 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2746 4.3137 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2549 5.1606 -2.0025 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5411 5.9387 -3.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4650 5.0352 -4.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9282 7.2762 -3.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3305 5.8610 -2.2335 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1210 -0.3782 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5490 1.0080 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5490 -0.6679 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9757 0.0273 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7557 -1.3589 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9565 2.9238 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6662 0.8039 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4524 -1.3150 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8202 -1.6010 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3565 -2.4733 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3731 3.8842 3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6951 3.1354 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2045 4.3696 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6384 5.3391 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2803 4.0091 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3082 6.0932 -4.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6979 4.8807 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0430 5.4952 -4.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8965 4.0936 -4.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6858 7.9123 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5063 7.7362 -3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1611 7.1217 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0563 6.0092 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3694 6.1426 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4777 -1.0734 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4777 -0.6637 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4777 0.6024 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+ 23 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(Br)Br
+ OpenBabel08191913463D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9626 0.0569 0.0733 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9226 0.0569 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5760 0.9335 1.7000 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5760 -1.7902 0.0191 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2793 0.5867 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccccc1O
+ OpenBabel08191913463D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0750 0.0478 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3650 0.9846 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0005 1.8230 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1550 0.9846 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8798 1.0810 -1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2573 1.0634 -1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9440 0.9386 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2594 0.8411 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8857 0.8875 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2699 0.8140 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0750 0.0478 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3561 1.1697 -2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7938 1.1471 -2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0138 0.9169 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7989 0.7294 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8132 0.7458 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(=O)NC)N=O
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0906 0.0298 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6006 -0.2994 1.3163 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2445 0.6574 2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6681 0.3728 3.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5996 1.9433 1.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1096 2.2725 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9437 -1.5416 1.9127 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5350 -1.8162 3.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7340 0.9982 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7340 -0.6991 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1606 0.0298 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1860 2.6072 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9418 2.4322 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4848 3.1611 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4848 1.4637 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 6 13 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2
+ OpenBabel08191913463D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5658 -1.0868 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6567 1.2873 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9173 2.5576 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2510 3.3579 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7791 4.5091 1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9726 2.8194 2.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3121 3.3541 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9785 2.5538 -2.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7636 3.1495 -3.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6306 2.4555 -4.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4004 3.1484 -5.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7043 1.1354 -4.7311 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9176 0.4649 -3.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0620 1.1661 -2.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2771 0.4753 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5839 -0.7906 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7040 -1.4540 -2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0096 -0.9217 -3.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6764 1.2910 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8664 2.3583 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1921 3.3459 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7740 4.2788 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3631 3.5535 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6969 4.2167 -3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3417 4.1467 -5.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1923 0.9812 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7432 -1.3168 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2996 -2.3385 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5844 -1.5443 -4.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 24 39 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 40 1 0 0 0 0
+ 26 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#CCNC(=NCCSCc1nc[nH]c1C)NC#N
+ OpenBabel08191913463D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+ -0.2433 -0.0477 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6203 0.7342 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1825 2.1643 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4535 -1.9877 1.3587 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9635 -0.7897 2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5432 0.2379 2.6535 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1200 -0.0510 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4385 -2.5284 -3.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7610 -2.2990 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9424 0.3791 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8542 -1.5884 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7350 0.9552 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6440 2.6552 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4718 2.6516 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1187 2.2087 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0400 -2.6607 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 35 1 0 0 0 0
+ 18 19 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C
+ OpenBabel08191913463D
+
+ 35 36 0 0 1 0 0 0 0 0999 V2000
+ 0.9237 -0.0302 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4171 -1.2827 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9237 -1.3060 2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2090 1.7655 1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2087 0.2348 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1029 -1.2827 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5763 -1.2610 -0.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1029 -0.0909 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6096 1.1384 -0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.4185 2.5732 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9237 -2.5120 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5671 0.8351 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5671 -0.0138 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9937 -0.0302 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5671 -2.1877 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9937 -1.3060 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5671 1.0289 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5671 1.8779 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4438 1.0249 3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9652 -0.5218 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6736 -0.3089 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4596 -2.1645 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4596 -0.4174 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0329 -0.0909 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4596 -0.0745 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 0.6937 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1213 3.4965 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7722 2.7709 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5671 -2.4957 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9937 -2.5120 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5671 -3.3937 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N=C(Nc1ccccc1)Nc1ccccc1
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9438 -0.0586 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2860 -0.6538 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2860 -1.9837 3.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7223 -1.9046 4.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1869 -2.9065 5.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8825 -3.6289 4.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3042 -3.6115 3.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7416 -2.7534 2.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1840 -0.6538 0.9133 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9190 0.0112 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9167 0.8941 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7056 1.3642 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3544 1.2968 -2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3172 0.4583 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5819 -0.1410 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9638 -0.0586 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0410 -1.3188 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4025 -1.1539 4.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6829 -3.0917 6.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3916 -4.1972 5.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0835 -4.2756 3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1351 -2.7050 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6940 -1.1152 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0763 1.1935 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6526 1.8049 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8546 1.8678 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0745 0.2660 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7301 -0.7358 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)CC(O)C
+ OpenBabel08191913463D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0854 0.0402 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5788 1.4574 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4482 2.4530 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2740 1.8513 -0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9548 3.3458 -2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4482 2.8214 -3.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9548 3.7141 -4.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7288 -0.3290 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4912 1.4574 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5982 4.3434 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8048 1.8237 -3.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6948 2.2340 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0248 3.7141 -4.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl
+ OpenBabel08191913463D
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
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+ -3.6346 -0.7884 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8199 -1.7858 -0.1402 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7148 -1.1076 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2517 -3.5812 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7182 -4.4748 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8823 -5.0964 2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.8208 -6.4984 2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6779 -5.3984 3.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0981 1.2637 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0195 1.5834 0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9155 2.2610 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0143 1.9214 2.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3923 0.5998 2.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6570 -0.4514 2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0101 3.2183 3.4697 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5556 -0.8745 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5152 0.1513 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8299 1.9406 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4323 -3.1436 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1149 -5.2491 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1266 -3.8919 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.4124 -7.0813 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4453 -7.1275 3.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4974 -5.8360 3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0863 -4.8155 3.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3916 -4.5955 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8026 -5.6160 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4765 -3.3502 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6667 3.2931 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2683 0.3906 3.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9572 -1.4648 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C
+ OpenBabel08191913463D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9130 0.0363 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2328 -1.1417 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2872 -1.1417 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9648 0.2154 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7289 -1.8573 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6441 -2.7992 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7663 -4.1300 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2396 -0.8505 2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6875 -1.6227 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9588 -1.8230 3.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1036 -4.0384 3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0770 -0.0638 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=CC(=O)c2c1c(O)ccc2O
+ OpenBabel08191913463D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ 14 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C
+ OpenBabel08191913463D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C
+ OpenBabel08191913463D
+
+ 44 47 0 0 1 0 0 0 0 0999 V2000
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+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC
+ OpenBabel08191913463D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ -1.4676 -6.5294 4.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5381 -9.5212 5.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8633 -10.0175 5.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6780 1.0404 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6780 -0.5827 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1047 0.0421 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9554 -1.6584 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5633 -3.3989 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0751 -2.0793 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1805 -7.9011 4.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8220 -8.3969 5.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4749 -6.1845 4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1327 -10.0721 4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5369 -9.3608 5.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9188 -10.9934 5.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1
+ OpenBabel08191913463D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ 3.1452 1.2847 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4210 4.7025 -1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5109 4.9828 -2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8598 2.5776 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5276 0.2843 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6390 6.5282 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4349 7.9228 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2613 6.9550 -2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3092 4.5576 -3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 22 1 0 0 0 0
+ 16 23 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1C[C@@H]1[C@@H]1OC1
+ OpenBabel08191913463D
+
+ 12 13 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7790 -0.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5528 -0.8310 1.2411 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.6912 -2.0965 2.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3826 -0.7546 2.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4932 -0.9269 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2758 -0.7919 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5494 -0.8292 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1683 -0.3337 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8298 -0.1791 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4154 -0.5769 3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1
+ OpenBabel08191913463D
+
+ 29 32 0 0 1 0 0 0 0 0999 V2000
+ 3.5490 -0.3310 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6810 2.1080 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4270 0.8640 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7280 -0.3740 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4860 -1.5670 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8590 -1.5460 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5440 -0.3300 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8390 0.8520 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4283 3.4300 0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.3347 3.7520 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7181 4.2247 -0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9787 -2.5063 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4073 -2.4632 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6125 -0.3192 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3696 1.7782 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5299 3.5631 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8162 3.1757 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0194 4.4618 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl
+ OpenBabel08191913463D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0571 0.0488 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5504 -0.9367 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5023 -2.5917 -0.5788 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4576 -1.5050 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9810 -1.5625 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6670 -0.2036 -2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8528 0.8087 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5196 -0.9367 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O
+ OpenBabel08191913463D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 2.9840 0.0280 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5040 0.0090 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8030 -1.1800 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5820 -1.2290 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -0.0130 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6200 1.1820 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7470 1.1890 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3809 2.4972 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2501 2.5399 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2595 2.6140 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3940 3.6528 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 0.0110 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3055 -2.5647 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9046 -3.3071 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7362 -3.5127 -2.3964 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0301 -4.0700 -3.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2527 -4.1779 -3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5451 -3.5885 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9532 -3.3403 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9449 1.7265 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7857 3.4658 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6316 2.4577 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6477 2.5838 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7952 3.5398 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9296 4.5786 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1268 0.8859 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3624 -2.3979 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4160 -4.3609 -4.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3039 -3.1821 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0346 -3.4961 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 44 1 0 0 0 0
+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O
+ OpenBabel08191913463D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0006 0.0822 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5273 0.1031 1.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0944 -1.3319 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3717 -3.5144 5.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3552 -3.9778 6.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6566 -5.2329 8.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3641 -3.6223 6.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCC/C=C/CCCCCCCC(=O)O
+ OpenBabel08191913463D
+
+ 54 53 0 0 0 0 0 0 0 0999 V2000
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+ -1.5962 -2.4962 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0895 -3.0492 4.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5962 -2.1808 5.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4462 -0.6854 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6662 -2.4962 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6731 -5.6106 8.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2464 -4.6099 7.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4664 -4.1308 10.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4664 -2.7409 8.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6997 -3.1302 9.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.4931 -5.7743 8.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6997 -6.7166 10.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2731 -5.7160 10.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8400 -2.8992 12.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(=S)SNCCNSC(=S)N(C)C)C
+ OpenBabel08191913463D
+
+ 34 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9556 0.0368 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3795 -1.1905 -1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9195 -1.2948 -3.2291 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8168 -2.4688 -0.5008 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8286 -3.6830 -1.2751 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0936 -4.2934 -2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1821 -5.9875 -0.8889 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6921 -5.5639 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C1C(C1(C)C)C=C(C)C
+ OpenBabel08191913463D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
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+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1
+ OpenBabel08191913463D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0529 -0.0761 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3179 -0.5448 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0985 -1.2255 3.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5509 -1.6903 2.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8106 -1.3328 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6458 -2.4449 2.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3208 -2.7713 3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8684 -2.3066 4.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7833 -1.5580 4.6324 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6378 -2.6857 5.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2356 -2.2595 6.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9651 -2.6229 8.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1008 -3.4087 7.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5172 -3.8400 6.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7918 -3.4845 5.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2301 -3.9404 4.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3097 -4.6857 4.1670 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5298 -3.6020 3.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6585 -3.6821 8.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3943 -4.4464 6.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6235 -5.0086 3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8696 -3.9463 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C
+ OpenBabel08191913463D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9454 0.0196 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2604 -1.1522 0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0552 -1.1522 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8152 -2.4522 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1729 -3.2987 -0.7703 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7029 -2.8241 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7382 -3.1966 -3.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5754 -4.7071 -3.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8811 -5.3333 -3.4689 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.0372 -4.5375 -3.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3073 -5.1344 -3.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4183 -6.4302 -3.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2723 -7.2328 -3.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0002 -6.6619 -3.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.8329 -6.3477 -3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8570 -4.7208 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7360 -4.8308 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9511 -3.4987 1.6050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2280 -3.2524 3.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5902 -0.2370 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 9 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)s[nH]c2=O
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+ -1.1503 -0.5405 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC
+ OpenBabel08191913463D
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC#N
+ OpenBabel08191913463D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)Oc1ccc(c(c1)N)N
+ OpenBabel08191913463D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@@H]1CSCN1
+ OpenBabel08191913463D
+
+ 15 15 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913463D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC
+ OpenBabel08191913463D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C
+ OpenBabel08191913463D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
+ OpenBabel08191913463D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0739 -0.0673 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C
+ OpenBabel08191913463D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9963 0.0479 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCCC1CO1
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9326 0.0737 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7743 -1.3384 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2676 -1.4719 3.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2174 -2.5297 3.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1600 -1.0462 3.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3976 0.1600 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0026 0.0737 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7874 -0.1223 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6243 0.7869 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6243 0.0580 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8443 -1.3384 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4176 -2.1613 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2422 -1.2252 3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1536 -3.3296 4.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1628 -3.1754 2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2C(=O)CCc2c2c1c1ccccc1cc2
+ OpenBabel08191913463D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9206 -0.0597 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4473 1.1071 -0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7903 2.3913 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0632 2.7268 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3283 3.9782 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7323 3.9473 1.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8322 6.1382 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0064 4.5547 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2620 3.2984 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6308 2.9758 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9386 1.7471 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2259 1.4723 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2344 2.4059 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9670 3.6128 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6554 3.9248 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3607 5.1724 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1075 5.4924 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5640 -0.9277 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9007 6.6446 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3445 6.3327 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6636 6.9847 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1679 1.0240 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4603 0.5287 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2354 2.1746 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7551 4.3197 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1502 5.8783 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9188 6.4438 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1CCCO1
+ OpenBabel08191913463D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9996 0.0617 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5263 0.9813 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0330 2.3755 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2378 3.6706 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2983 4.6526 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2149 3.7598 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1266 2.4424 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9996 0.0617 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8830 0.6928 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5437 0.9813 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1390 2.4024 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5838 3.5689 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1950 3.9935 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8969 5.4841 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9202 3.7642 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2231 4.1149 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O
+ OpenBabel08191913463D
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+ 1.0896 -1.8392 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0896 -1.8392 1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0896 -1.8392 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0896 -1.8392 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0896 -1.8392 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0896 -1.8392 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0896 -1.8392 1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4871 -0.4344 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN([N+](=NO)[O-])CC
+ OpenBabel08191913463D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0561 0.0780 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5494 1.5110 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0394 2.2173 -1.2041 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2303 2.6398 -1.9174 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4846 2.3542 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1137 3.1102 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6994 -0.4166 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5206 1.5110 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2205 3.9861 -4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9275 1.3830 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6509 2.8929 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9474 2.5715 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1657 3.2099 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6709 4.0814 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 4 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c3c1ccc1c3c(c2=O)ccc1
+ OpenBabel08191913463D
+
+ 27 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0820 -0.0132 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5753 -0.1732 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4764 -1.4468 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0469 -1.6230 -3.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3080 -0.5082 -4.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2048 0.7874 -3.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4598 3.9709 -3.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7775 3.1028 -4.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6323 1.7141 -4.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9684 0.8657 -5.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7504 -0.4059 -5.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9421 -1.4005 -6.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4155 1.4914 -6.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5281 2.8243 -6.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2218 3.6156 -5.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7253 -0.8250 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7426 -2.3001 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0215 -2.6091 -3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1254 2.3547 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5739 5.0299 -3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6698 0.9075 -7.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8746 3.2836 -7.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3336 4.6755 -5.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9921 0.0900 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4854 0.4744 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9921 -0.5290 -2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4134 -1.7843 -2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9943 -2.7459 -3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7483 -2.4575 -4.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2339 -1.1811 -4.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8134 -0.2185 -3.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5064 -4.8168 -5.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7667 -5.6794 -6.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6335 -5.1930 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3883 -4.4113 -3.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1111 -5.1171 -2.1202 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0445 -6.4638 -2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8251 -6.3593 -3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0700 -7.5964 -1.2764 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.8862 -7.6171 -0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8182 -8.6287 -1.4255 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6354 -0.8869 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0621 0.0900 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5846 0.4744 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8421 1.4513 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3992 -2.0066 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8097 -3.7785 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9517 -0.9282 -5.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1508 0.7905 -3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6351 -3.2028 -6.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6953 -3.4823 -3.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5746 -7.0900 -3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C
+ OpenBabel08191913463D
+
+ 46 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0695 0.0698 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7671 1.4072 2.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5757 0.0808 2.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5590 -0.5698 2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6966 -2.0666 2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2354 -2.7105 3.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9284 -4.4392 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8653 -4.8697 1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0740 -4.5352 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8862 -2.9011 4.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4595 -3.0546 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9129 -1.1502 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9128 -2.8772 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C
+ OpenBabel08191913463D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0003 -0.0763 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4937 -0.4781 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2370 -1.5096 -1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3634 -0.0763 -3.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7361 -0.8412 -3.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9317 -0.4112 -3.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3506 -2.2369 -3.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0172 -2.2807 -7.4075 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3517 -3.7608 -5.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6848 -2.5609 -4.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4010 -4.8603 -5.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6437 -0.7735 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4177 -0.5658 -4.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9221 -3.4946 -5.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4486 -5.3208 -6.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1385 -5.5942 -4.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3548 -4.4399 -4.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC12OOC2(C)c2c(O1)cccc2
+ OpenBabel08191913463D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ 0.4825 0.4900 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3025 -2.4881 3.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3235 -0.7137 3.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9903 -3.4020 3.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7871 -4.7565 3.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1901 -5.0965 2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8964 -4.1431 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8392 1.4934 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5875 0.4900 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0834 -1.6228 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7291 -1.1101 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3571 -2.8109 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7237 -3.1246 4.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3646 -5.5155 4.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3685 -6.1247 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6351 -4.4139 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC(=O)C(=C1Cl)Cl
+ OpenBabel08191913463D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0706 -0.0214 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3415 -0.0214 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2862 -1.2451 -0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5647 -0.6733 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4858 -1.3161 1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4764 0.8181 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2647 1.1744 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7648 2.8483 -0.3566 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8461 1.9429 0.4785 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1124 -2.1797 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCc1ccc(cc1)O
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0625 0.0565 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3823 -0.1775 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1377 -0.1775 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6443 -1.5362 1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9519 -2.6331 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3117 -3.9021 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3780 -4.0743 2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0871 -2.9643 2.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6960 -1.6940 2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7011 -5.3408 2.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4943 0.5785 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4943 0.0229 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1305 -2.5039 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7599 -4.7518 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8950 -3.0892 3.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2219 -0.8313 2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1810 -6.1095 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C=C
+ OpenBabel08191913463D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9935 0.0973 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4868 1.4989 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5832 1.4989 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9148 2.4949 -3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC[C@@H](CBr)Br
+ OpenBabel08191913463D
+
+ 11 10 0 0 1 0 0 0 0 0999 V2000
+ 1.0827 -0.0532 0.0183 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8627 -0.0532 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3694 0.3793 1.3845 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8627 -0.5876 2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5160 -2.3922 2.0444 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3294 0.3793 1.3845 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2194 -1.0383 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2193 0.6275 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0127 1.3645 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2194 -0.2831 3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7927 -0.5876 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(C(=O)Cc1ccccc1)CC
+ OpenBabel08191913463D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0560 0.0635 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5493 -1.3465 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0393 -2.2430 0.8538 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0840 -2.9658 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4104 -2.7861 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7776 -1.3241 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2436 -0.3749 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4046 0.9572 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8126 0.3450 2.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5949 -0.9787 2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4845 -2.4168 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6993 0.4034 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5207 -1.3465 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6689 -3.0894 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9454 -3.3855 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7538 -0.6262 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7834 1.7093 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5284 2.3652 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4168 0.6034 3.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0883 -1.7381 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9473 -2.2836 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1656 -3.0939 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)c1ccccc1C(=O)N
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 0.3232 -0.4146 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9477 -0.4146 1.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2151 -1.5809 4.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6647 -0.5161 4.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1197 -0.2197 2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7008 1.5694 2.4164 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5482 0.3941 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0708 -2.7254 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6227 -2.8556 4.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7093 -1.9005 5.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4522 0.0951 4.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3347 0.6975 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5262 1.9853 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCO
+ OpenBabel08191913463D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9495 0.0701 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4762 1.1801 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9829 1.0805 2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4029 1.0805 2.2284 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9495 0.0701 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8329 2.0867 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5938 1.1801 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6262 1.9169 2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6262 0.1738 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7362 0.2987 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0415 0.0497 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2677 0.0497 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0027 -0.5701 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7081 -0.4203 -2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7675 -1.0895 -3.3261 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7230 -1.6681 -2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5059 -1.5073 -1.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5135 -2.1276 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3462 -2.6570 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8899 -2.3952 -2.5707 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6172 -3.4362 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5633 0.2782 -3.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4229 1.6431 -3.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2030 2.1672 -3.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5819 1.5534 -4.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3485 0.2202 -4.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7505 -0.3923 -4.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6492 2.2652 -5.3888 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.8296 3.4615 -5.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4422 1.5919 -6.2802 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.6322 -2.1896 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2941 -2.8180 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3768 -4.3049 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0755 -3.7342 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1692 2.2464 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1049 3.1278 -3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0316 -0.3544 -5.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9533 -1.4190 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 17 28 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0569 -0.0091 0.0817 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4269 -0.0091 0.0817 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0400 0.0337 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1619 -0.0605 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8265 -0.5889 3.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5908 0.3524 2.8617 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1933 0.6694 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8283 1.7324 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8338 2.3874 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2605 2.0120 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6936 0.9377 3.5381 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 5.9901 0.5618 4.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4264 1.9224 2.9295 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.9530 -1.2216 4.6651 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.8447 -0.8707 5.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0745 -2.2032 5.0414 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.1084 -1.5979 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3090 1.1222 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2415 2.3256 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8315 2.7851 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 12 1 14 -1 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2c(c1F)nccc2
+ OpenBabel08191913463D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9361 -0.0748 -0.0181 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2661 -0.0748 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9102 -1.2242 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2306 -1.2920 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9527 -0.1875 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3058 1.0643 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9154 1.0841 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2512 2.2362 0.0125 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0498 2.2117 0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3308 2.1818 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9570 0.9890 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3429 -0.1970 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3457 -2.1331 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7155 -2.2458 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8983 3.0885 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8731 0.9591 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2c(c1)c(N)sn2
+ OpenBabel08191913463D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0801 0.0313 0.0511 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8601 0.0313 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5234 1.2175 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6180 0.0943 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6264 -3.5461 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0581 -1.5119 0.0713 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9280 -0.2009 0.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9624 2.1286 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6710 -3.9033 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4134 -4.1949 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1
+ OpenBabel08191913463D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ -1.1044 -1.3179 -3.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7133 0.3654 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9972 1.7355 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7203 3.3303 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8368 -0.3876 -4.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.4846 1.2792 -4.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6581 1.9136 -3.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3591 1.4176 -3.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5147 2.0024 -2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5515 -1.2665 -5.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.4699 1.6646 -4.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9938 2.7847 -2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1nc[nH]c(=O)[nH]1
+ OpenBabel08191913463D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 2.2280 -0.9800 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2110 -0.3060 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0900 1.7020 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1500 1.0870 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2340 -0.2920 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3050 -0.8750 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0400 -0.9600 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1244 2.7713 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9985 1.6502 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0544 -1.9793 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br
+ OpenBabel08191913463D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0648 -0.0387 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9677 4.6868 6.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8832 3.7731 7.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2590 1.5814 6.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7765 -1.9212 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1)C(=O)O
+ OpenBabel08191913463D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8588 2.5282 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1296 2.5380 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1392 3.7523 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6325 4.6221 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/c1cc(OC)c(cc1OC)OC
+ OpenBabel08191913463D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9297 -0.0005 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3591 2.1279 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8658 3.4440 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1660 3.8103 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4355 5.1854 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9004 7.1048 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6930 5.9974 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4433 5.5493 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0606 4.2589 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1669 7.2675 1.4876 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3359 8.1102 2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5730 -0.1179 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6176 1.8406 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9000 3.1164 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0531 7.3141 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0938 7.7030 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7925 7.3333 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2464 6.2131 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9161 1.7768 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6297 2.3101 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5860 2.2894 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0827 7.6120 3.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4420 8.3356 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8568 9.0181 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NN1C(=O)c2c(C1=O)cccc2
+ OpenBabel08191913463D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9289 -0.0663 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4556 -1.3080 -0.5238 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5290 -1.6768 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2013 -0.7885 -2.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6644 -2.9801 -1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1000 -3.9213 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0760 -2.9700 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0325 -5.1896 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8371 -5.7027 -2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6228 -4.8050 -3.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5454 -3.4945 -2.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5889 0.0683 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9489 -0.0663 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6461 -5.8576 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9008 -6.7565 -2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2862 -5.1742 -3.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1522 -2.8205 -3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc2nc3ccccc3nc2cc1N
+ OpenBabel08191913463D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0642 -0.0427 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3292 0.9382 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6356 1.6324 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3097 2.6810 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2599 3.3797 -0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8729 4.3583 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9261 5.1542 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5290 6.1651 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1550 6.4290 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1881 5.7235 -2.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5118 4.6729 -2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5629 3.9757 -2.9105 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9463 2.9937 -2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0658 2.2323 -2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6717 1.2314 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7157 0.4362 -2.8574 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5542 -0.7233 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0842 -0.0427 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8821 1.3849 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2222 4.9582 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2976 6.7543 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6487 7.2191 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9365 5.9655 -3.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3543 2.4422 -3.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9765 0.6393 -3.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1794 -0.3187 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCNc1snc2c1cccc2)C
+ OpenBabel08191913463D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0845 -0.0469 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5778 -1.2156 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0845 -1.0818 2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8922 0.2207 2.8793 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6272 0.3396 4.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3538 1.1956 5.1205 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1963 1.0402 6.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0511 0.0538 5.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6731 -0.4006 4.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4086 -1.4481 3.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4468 -1.9917 4.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8061 -1.5489 5.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1355 -0.5523 6.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9422 -1.2156 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7278 0.8700 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7278 -0.1411 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4022 0.1382 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1465 -1.8086 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9994 -2.7898 4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6412 -2.0009 6.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4345 -0.2290 7.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2988 -1.3098 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2988 -2.0384 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2988 -0.2987 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2
+ OpenBabel08191913463D
+
+ 38 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9009 -0.0012 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3942 -0.6861 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5478 -2.0702 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2496 -2.7344 2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2233 -2.0205 3.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3700 -0.6131 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0562 0.0395 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3091 2.2907 4.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0272 1.6313 4.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8515 0.1218 4.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1410 -0.6143 5.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9871 -2.0106 5.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3516 -2.7767 7.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9252 -4.0928 7.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2652 -4.7903 8.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0435 -4.1799 9.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4766 -2.8648 9.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1418 -2.1681 8.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6376 -0.7597 7.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5963 0.0819 7.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8243 -0.7963 7.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5382 -2.6477 4.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5442 1.0072 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5442 -0.5276 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9709 -0.0012 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9060 -2.6176 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3738 -3.7958 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1854 3.3533 4.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0145 2.0295 5.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7326 1.8925 3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3861 1.9685 5.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3342 -4.5615 6.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9325 -5.7989 8.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3089 -4.7216 10.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0688 -2.3965 9.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8350 -0.3218 8.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7547 0.2366 7.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4220 -3.7102 4.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(c(c1)N)C
+ OpenBabel08191913463D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0654 -0.0748 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3554 -0.3815 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9908 -0.6560 -2.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1646 -0.3815 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8391 0.6401 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2287 0.6072 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9665 -0.3850 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2342 -1.4269 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8438 -1.4101 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9129 -2.4485 -2.5010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4662 -0.3631 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0654 -0.0748 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3118 1.4456 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7575 1.3862 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2982 -2.2048 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3875 -3.1794 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9327 -2.4618 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7538 -0.3315 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8673 -1.2444 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8449 0.5021 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1
+ OpenBabel08191913463D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0114 -0.0630 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5380 0.1753 1.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8811 -0.7171 2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5281 -1.8948 3.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5740 -2.1528 4.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2571 -1.6842 4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7592 -1.9540 5.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2741 -1.4627 6.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6930 -2.4361 7.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3961 -2.9303 7.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0316 -3.6550 8.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0786 -0.9678 3.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6547 0.7070 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9167 0.3510 4.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7328 0.2118 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4198 -2.5150 7.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9915 -1.0256 7.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1840 -1.0155 6.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4709 -2.6005 8.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7481 -3.8644 9.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0786 -0.6121 3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(C[C@@H](CCO)O)N=O
+ OpenBabel08191913463D
+
+ 31 30 0 0 1 0 0 0 0 0999 V2000
+ 1.0612 -0.0738 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5546 -0.9310 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9154 -2.9201 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6504 -4.1844 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5243 -4.1187 1.6994 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -4.3859 -3.1970 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6254 -1.6989 0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5154 -0.9310 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9112 -3.9220 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9112 -2.3167 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2656 -4.3432 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9551 -4.9921 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9092 -3.9599 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1272 -2.9251 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9771 -2.0511 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0813 -2.3893 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7708 -3.2432 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4461 -5.1731 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8092 -5.4884 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-]
+ OpenBabel08191913463D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.8640 1.4950 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 0.7440 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5560 -0.6570 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6440 -1.3590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 0.6740 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7218 2.8347 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8852 6.9324 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9193 5.5459 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1917 4.7462 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1617 7.6609 -0.4255 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7584 -1.2450 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8163 1.1966 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1761 4.0919 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2769 4.1679 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0276 5.4096 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1668 8.6790 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0424 7.1484 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C
+ OpenBabel08191913463D
+
+ 44 46 0 0 1 0 0 0 0 0999 V2000
+ 0.9264 0.0674 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3881 -3.1357 3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4
+ OpenBabel08191913463D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 4.8170 1.6610 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6100 0.5200 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4540 1.5640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3870 0.1660 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5650 1.2920 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8290 1.1390 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6680 2.2780 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0120 2.1670 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6520 0.8560 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8520 -0.3080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3900 -0.1620 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4590 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8230 -1.6560 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6130 -0.5130 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0470 0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9968 2.2710 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2251 3.2520 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6157 3.0504 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0005 -2.2621 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2525 -3.2838 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6450 -3.0499 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8602 -2.4507 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6788 -0.6077 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6661 1.6017 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(c(c1)C)N
+ OpenBabel08191913463D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9734 0.0501 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5000 0.3240 1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8431 -0.5395 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0828 -0.7740 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2583 -1.4534 4.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0860 -0.4248 3.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4819 -1.6315 5.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8511 -0.8666 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3358 -1.5906 4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8592 -2.8841 5.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 9 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2
+ OpenBabel08191913463D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9374 0.0198 0.0754 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3074 0.0198 0.0754 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9205 -0.7071 0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0424 0.8911 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2381 1.8865 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1046 3.2291 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2497 4.0554 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5014 3.5552 -3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6390 2.2276 -3.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5277 1.4117 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7760 0.0208 -3.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9852 -0.5508 -3.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0933 -0.5687 -2.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7943 -0.0341 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1140 -0.4206 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6734 -1.4219 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9356 -2.0114 -3.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6560 -1.5717 -3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6685 1.5211 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6557 3.6239 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1722 5.0915 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1833 4.1916 -3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0671 1.8352 -4.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6936 0.0457 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6821 -1.7349 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3575 -2.8170 -3.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1061 -1.9959 -4.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 14 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 18 27 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913473D
+
+ 37 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9260 -0.0590 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4527 -1.3967 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1812 -0.9565 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5555 0.9902 -2.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1838 0.5050 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1348 1.3442 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3322 0.7996 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2737 -0.6870 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5998 -1.1889 1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6063 1.6086 1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6898 2.9932 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4912 3.5588 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2153 2.7341 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0196 3.3241 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0931 4.6656 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3669 5.5169 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5681 4.9529 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8447 5.7761 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0426 5.1821 2.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9679 3.8419 2.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9150 7.1587 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7154 7.7000 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4454 6.9047 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9260 -0.0590 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7861 -2.4123 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2448 -1.0591 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2338 0.5690 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2474 -0.8698 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0747 -1.0116 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7552 1.1627 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1890 2.7012 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0578 5.0893 -2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2543 5.8028 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1208 3.4162 3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1237 7.7997 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7714 8.7611 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2961 7.3519 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ncc[nH]1
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 2.1700 -0.0160 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6850 -0.0040 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0490 1.1070 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3280 0.6920 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3780 -0.6660 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0790 -1.1120 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5330 -0.5344 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5120 -0.5120 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5349 0.9898 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1818 1.3369 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2601 -1.2716 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2401 -2.0808 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl
+ OpenBabel08191913473D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ -2.7320 -0.7520 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1730 0.0000 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1350 1.3850 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 2.0800 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1400 1.3950 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0050 -0.7550 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7260 -0.7580 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3662 2.1107 -0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 3.5305 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9295 4.1971 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1337 5.5787 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5405 6.2774 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9372 5.5600 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8153 4.1942 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5298 7.6973 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8803 8.4104 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7908 9.1387 0.8447 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1341 9.6387 1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5505 9.4474 3.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7034 8.7139 3.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3608 8.1894 2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8300 7.2871 2.5285 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4708 10.0371 4.4601 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0593 1.9206 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0076 -1.8245 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1912 3.7112 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8163 6.0933 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5545 6.0695 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2763 3.6605 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7514 10.2120 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0535 8.5661 4.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 32 1 0 0 0 0
+ 22 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCN(N=O)CCCCC
+ OpenBabel08191913473D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0838 -0.0498 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5772 -1.3699 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0838 -2.5129 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5772 -2.3358 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9428 -2.3358 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4328 -3.6125 1.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2492 -4.4547 1.9677 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5454 -4.1171 3.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0777 -4.0173 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5929 -2.9806 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9638 -1.6318 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5476 -1.7381 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9148 -2.1567 -2.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7272 0.0749 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7272 0.7548 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1538 -0.0498 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4928 -1.3699 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 -1.4946 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7272 -3.4422 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1538 -2.5129 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 -3.1404 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 -1.4065 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2995 -2.2111 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2995 -1.5312 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0137 -4.0921 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5205 -4.9668 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3344 -3.2752 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6569 -2.9057 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3265 -0.9020 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2223 -1.3371 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9905 -0.7886 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9103 -2.4679 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5522 -1.4269 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9788 -2.2315 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4720 -3.1062 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
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+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0361 -0.0565 0.0741 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4061 -0.0565 0.0741 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0192 0.6286 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1411 -0.8780 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7900 -2.1888 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5677 -3.0009 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7279 -2.4383 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0882 -1.0963 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2743 -0.3071 1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6807 1.0582 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7684 1.5675 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6241 0.8317 2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2708 -0.5165 2.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1024 -1.2635 3.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7121 -2.5968 4.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5963 -3.1554 3.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2439 -0.6731 4.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5704 0.6249 4.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7763 1.3647 3.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1184 -1.4580 5.2460 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 10.1289 -0.9489 5.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8043 -2.7584 5.5414 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.8979 -2.5887 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2982 -4.0207 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0796 1.6630 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0208 2.5821 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3267 -3.1815 4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3522 -4.1633 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4499 1.0606 4.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0473 2.3762 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 20 22 1 0 0 0 0
+M CHG 4 1 -1 2 1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C
+ OpenBabel08191913473D
+
+ 67 70 0 0 0 0 0 0 0 0999 V2000
+ 1.0094 0.0498 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5027 -1.3507 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0094 -2.3142 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5027 -1.8772 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2279 -2.6582 2.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8458 -0.5963 2.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3724 -0.1880 3.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8791 -1.1515 4.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3991 -1.1515 4.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9051 -2.5704 5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4315 -3.0686 6.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCl
+ OpenBabel08191913473D
+
+ 38 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2
+ OpenBabel08191913473D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)CCN2
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+ 4.6111 1.6188 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5052 -2.7784 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7954 -2.9263 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 18 1 20 -1 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ -2.3350 -1.3430 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5560 -0.4310 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0850 -0.4600 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1710 -1.1830 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7840 1.7970 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 1.0780 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2815 1.6552 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7585 2.4807 -1.1232 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0712 2.8119 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4073 2.1779 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2133 1.4524 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.2815 3.7275 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2233 2.7883 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8705 0.5710 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9538 1.8504 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6008 3.2294 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0103 4.3183 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7659 4.0748 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0640 0.0671 -0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6073 -0.9218 0.7935 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3955 -1.0645 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2415 -3.8916 3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7971 0.7359 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 10 1 12 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCCC=C1
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 2.1850 -0.0060 -0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9690 -0.0020 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1880 1.2200 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9560 -0.0100 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1260 -1.2520 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7362 2.0890 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0805 1.1840 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2231 0.1291 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8270 -0.1240 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6255 -2.1980 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc2c1nc1c(c2)ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9609 -0.0190 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0697 -0.1330 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3826 -0.8316 3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ -1.9230 0.0000 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 0.0030 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6119 -2.5999 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0940 -3.9871 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7215 -5.1114 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3828 -6.1580 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1089 -5.5861 -2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9501 -4.2216 -2.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9425 -6.3181 -3.1509 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.5622 -5.7063 -4.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0270 -7.6840 -3.0853 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -0.2321 2.0194 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7336 0.8974 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7823 -0.9449 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1836 -1.3094 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3082 -1.7901 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0655 -5.1995 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3212 -7.2031 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(C(=O)NC1CCC(CC1)C)N=O
+ OpenBabel08191913473D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
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+ 14 34 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl
+ OpenBabel08191913473D
+
+ 81 85 0 0 0 0 0 0 0 0999 V2000
+ 1.0978 -0.0082 -0.0193 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2318 -3.1127 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 38 81 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C
+ OpenBabel08191913473D
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
+ 1.0933 0.0338 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6578 1.4663 -4.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3435 1.0253 -4.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0104 0.4531 -3.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6989 -0.5581 -1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2604 0.1520 -4.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8974 0.7210 -5.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6297 1.1483 -5.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2831 1.7198 -6.9492 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7366 -0.6313 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6385 -0.8676 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0574 0.0778 -0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3224 -0.7436 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8175 -0.1757 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2217 -2.7349 -2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0742 -3.9948 -2.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0218 -2.9198 -3.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2023 -3.7211 -4.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6636 -4.9362 -4.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8691 -5.1485 -3.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8271 -3.9757 -2.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1064 -3.5302 -2.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8447 -6.4128 -3.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0671 -5.9982 -5.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1088 -5.5470 -7.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5474 0.6478 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0774 0.0778 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3084 0.6609 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7382 -0.1747 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6573 -2.2104 -4.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3544 -3.3420 -5.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7708 -5.1194 -4.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3248 -4.2534 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6434 -3.2495 -3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0153 -6.4883 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0517 -6.1811 -5.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6312 -6.9029 -5.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0578 -5.3760 -7.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9930 -0.0870 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 0.9577 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2057 3.2084 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3269 2.8727 1.9146 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7058 1.5319 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8977 0.5451 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4826 -0.6270 1.6171 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5721 -0.4151 2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7215 0.8710 2.5840 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5175 -1.5036 2.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0406 -2.4863 3.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9940 -3.1126 4.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2605 -3.3074 3.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6379 -2.5300 2.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7893 -1.5309 2.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1525 -4.3549 4.4856 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.7854 -5.0705 5.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3940 -4.5316 3.9339 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 1.4005 2.5678 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0051 -2.7543 3.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7570 -3.4203 5.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6049 -2.6638 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1791 -0.7801 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O
+ OpenBabel08191913473D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
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+ 2.1749 -1.3152 2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5700 2.5121 3.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9415 0.0632 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2124 0.0632 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3519 -2.4471 -0.1941 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8004 -1.5846 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4832 -0.3948 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1205 -0.1635 0.9436 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5278 0.5785 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5893 0.9491 2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6453 1.8271 2.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3746 2.1233 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7867 1.3126 0.4585 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5309 3.0308 1.8541 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 6.9035 0.6032 3.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8566 2.2228 3.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2-c3c(Cc12)cccc3
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0458 0.0569 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3108 1.1586 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7637 2.4367 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8448 3.3454 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3064 2.0585 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3786 1.5818 3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4605 0.1936 2.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4144 -0.2764 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7180 0.9682 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3897 -0.4862 3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2454 0.2105 4.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1725 1.5889 4.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2467 2.2775 3.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5358 -0.7075 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0658 0.0569 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5592 2.5833 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5504 4.5112 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2938 4.1917 2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8525 -0.8270 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7155 -0.9255 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4483 -1.5531 3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9654 -0.3186 5.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8365 2.1237 5.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1940 3.3445 3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1[nH]cnc1c1ccccc1
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9984 0.0900 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9595 -0.7761 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6072 -1.5255 2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8042 -2.5475 2.0983 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7550 -2.0845 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5634 -2.9169 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3207 -3.1318 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0447 -3.6792 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7208 -4.2760 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3882 -4.0803 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5762 0.5154 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3257 -3.6044 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5564 -4.8803 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0448 -4.4313 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C
+ OpenBabel08191913473D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
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+ 0.5908 -1.3766 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6602 -3.8676 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0298 -2.7970 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2509 -3.2528 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1607 -5.8455 0.1895 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1123 -7.2728 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6191 -8.1356 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4133 -4.3948 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3887 -1.4127 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5497 -2.7590 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6011 -5.5476 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(-c3ccccc3C2C)c1
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0364 0.0797 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5297 0.7867 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0049 0.0900 -2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3232 0.7533 -3.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1022 2.1098 -3.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3415 3.0908 -4.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6797 -0.9290 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1727 -0.9637 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7411 0.2131 -4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4169 5.2158 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2192 5.8242 -5.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=O)(N1CCOCC1)OC
+ OpenBabel08191913473D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9288 -0.0233 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4554 0.7421 -1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0321 2.3673 -0.8938 P 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6273 2.2989 -2.5699 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9411 3.3300 -3.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5384 3.0216 -3.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7713 1.7235 -3.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1299 0.7347 -3.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5721 -1.0284 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9280 3.0472 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0259 3.7513 -4.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3210 -0.2275 -3.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5191 0.7890 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8671 4.2188 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5140 3.6423 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0690 0.0708 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3651 3.1830 -5.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4381 4.5191 -5.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8708 4.6325 -6.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2329 3.5125 -7.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1854 2.2543 -7.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7572 2.0312 -5.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7053 0.8043 -5.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2978 0.6296 -4.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2300 -0.6584 -3.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1855 -0.8006 -2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5943 -1.7991 -4.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0832 -0.3128 -6.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5694 1.1534 -7.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7124 -0.8714 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7124 0.8541 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1390 0.0708 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8127 2.3884 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3261 3.8550 -3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1631 5.3873 -5.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9274 5.6008 -7.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5620 3.6479 -8.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2250 -1.7799 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5452 -2.7105 -3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0429 -1.2347 -5.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5359 0.2248 -7.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C(=C/COC(=O)C)/CCC=C(C)C
+ OpenBabel08191913473D
+
+ 34 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9861 -0.0990 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4794 1.1021 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3027 0.9185 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8094 2.1196 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3361 2.0483 -4.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0600 2.0344 -4.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8859 2.0859 -3.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5667 1.9581 -5.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8466 2.5084 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3314 2.7443 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9605 1.7334 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7163 2.1601 3.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3453 1.1492 4.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9316 3.6477 3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6294 -0.9983 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6294 -0.0452 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0561 -0.0990 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5612 -0.0714 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8794 2.1196 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4527 3.0189 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2100 1.0588 -6.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2100 2.8036 -6.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6367 1.9581 -5.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9106 2.6207 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4038 3.2200 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5899 3.7342 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7326 2.6320 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8089 0.6861 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4093 1.2615 3.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9827 1.3152 5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0868 0.1593 3.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4132 4.0723 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9865 4.1260 3.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5468 3.7922 4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C
+ OpenBabel08191913473D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0915 -0.0388 -0.0114 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4615 -0.0388 -0.0114 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0745 0.4997 0.9038 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1965 -0.6844 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8366 -0.4961 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4494 -1.1888 -3.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0361 -0.9643 -4.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4674 -2.1146 -3.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8286 -2.2994 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1772 -1.5702 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5611 -1.7640 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8858 -3.2979 -1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6806 -3.9380 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5967 -4.8496 -1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7637 -5.1571 -2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0436 -4.5890 -3.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0771 -3.6409 -3.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2138 -2.9078 -3.9060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4605 -5.5459 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3184 -5.2705 1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4944 -6.5716 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0655 0.2049 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8782 -0.6180 -5.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6829 -1.8843 -5.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2563 -0.2327 -4.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3994 -2.7843 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5938 -1.5174 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9604 -1.1268 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5661 -3.7109 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5021 -5.8845 -2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2119 -4.8647 -4.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1352 -2.9500 -4.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0065 -7.3751 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2017 -6.1089 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0029 -6.9529 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl/C=C(\SCc1ccccc1)/Cl
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9355 -0.0446 -0.0621 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7155 -0.0446 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3957 0.7465 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4907 1.7989 1.9726 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7112 1.5769 1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 1.9614 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3312 2.1715 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8745 2.8293 -1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3931 2.9263 -2.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3202 2.6397 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9409 2.1170 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1757 0.7465 0.8110 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2505 -0.6667 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4527 0.5527 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1762 2.1990 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3469 1.8642 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6072 3.2795 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6792 3.2138 -3.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3561 2.8252 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6876 1.8328 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C(Cl)Cl
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0783 0.0350 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6050 1.1080 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9481 1.1719 2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6787 0.2687 2.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4414 2.3205 3.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0347 3.8621 2.4224 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3386 2.3205 3.0854 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7217 0.1532 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7217 -0.8917 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1483 0.0350 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7981 2.2023 4.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 7 1 0 0 0 0
+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9579 -0.0897 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4846 1.2417 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8276 1.9996 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1055 2.8610 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4595 3.8777 2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3710 5.0528 2.9370 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0932 5.9917 3.6567 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7373 7.1668 3.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1623 8.4234 3.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9300 9.4516 4.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2123 9.3512 4.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7374 8.0888 4.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0044 7.0150 4.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6810 3.8443 3.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5356 2.9249 2.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0857 1.9824 1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0056 0.9456 1.2124 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.1684 0.9246 1.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5636 0.0029 0.3221 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6013 -0.4998 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6013 -0.6829 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0279 -0.0897 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1582 2.7662 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7771 8.6005 3.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4372 10.3745 4.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8083 10.2115 4.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7334 7.9349 5.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4589 6.0476 4.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9856 4.5015 3.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5695 2.9396 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2
+ OpenBabel08191913473D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0450 -0.0828 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5384 1.0701 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0450 0.9095 -2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5384 -0.4041 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9316 -0.4041 -2.8815 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6666 -0.5469 -4.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9375 -0.5469 -4.1465 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9316 -0.6896 -5.4116 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1137 -1.4786 -5.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7228 -2.3388 -4.5872 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1709 -2.3630 -3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6975 -3.1067 -2.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9507 -1.5555 -2.8989 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4840 -1.5789 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5309 -1.3842 -6.8580 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2564 -0.5081 -7.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2125 -0.0571 -6.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1824 0.8838 -6.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1794 1.3317 -8.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2672 0.8924 -9.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3116 -0.0043 -8.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6884 -1.0075 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6884 0.0303 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1150 -0.0828 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5316 1.0701 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8950 1.9948 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6884 1.7210 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1150 0.9095 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8950 -0.5172 -3.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8950 -1.2157 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4416 -0.3051 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5285 -2.9188 -4.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8026 -2.5722 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7318 -1.2694 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3193 -0.9127 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9135 1.2392 -6.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9128 2.0496 -8.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3063 1.2657 -10.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3997 -0.3267 -9.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)sc(n2)N
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ 0.8742 2.3683 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0062 3.3641 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4161 4.4580 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7379 4.5789 2.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5981 3.5153 1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1915 2.4357 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1798 3.8143 2.5654 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5870 5.3159 3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3165 5.5754 3.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4073 6.0783 3.9435 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6478 -0.6218 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6478 -0.3452 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0745 0.0145 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0269 3.2985 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2875 5.2261 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8809 1.6571 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3787 5.7956 4.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0723 6.9527 4.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(C(=O)N)N=O
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9781 -0.0824 0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5048 -0.8386 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0115 -2.2675 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4815 -2.2675 1.0472 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2165 -2.9866 2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4874 -2.9866 2.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8615 -0.4026 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5652 -0.8386 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6548 -2.8373 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6548 -2.7035 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4615 -3.7057 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9915 -4.2047 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C
+ OpenBabel08191913473D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+ 4.3007 1.2563 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3630 -2.0591 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2931 -3.3016 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5056 3.3991 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C
+ OpenBabel08191913473D
+
+ 43 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0724 0.0351 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCC(=O)Nc1snc2c1cccc2
+ OpenBabel08191913473D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ -0.9520 5.0486 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2584 3.0684 -3.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O
+ OpenBabel08191913473D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
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+ -4.2826 5.2853 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl
+ OpenBabel08191913473D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9640 -0.0661 -0.0658 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OOC(C)(C)C
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C1OC(=O)C(=C1)Cl)Cl
+ OpenBabel08191913473D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCCN1c1ncc(s1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+ -1.9642 -0.9367 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0679 -1.2975 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1nc2c(n1C)cc(cn2)c1ccccc1
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
+ OpenBabel08191913473D
+
+ 66 66 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 15 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)c(O)c(cc2O)C)C(=O)C5C1O)c(O)c(cc4O)C
+ OpenBabel08191913473D
+
+ 64 71 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(C(=O)NCC(=O)N)N=O
+ OpenBabel08191913473D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C
+ OpenBabel08191913473D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC
+ OpenBabel08191913473D
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+ 21 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(C)c2c(c1C)c1ccccc1[nH]2
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C
+ OpenBabel08191913473D
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC12OOC2(C)Oc2c1ccc1c2nccc1
+ OpenBabel08191913473D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCOC(=O)C)C
+ OpenBabel08191913473D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C
+ OpenBabel08191913473D
+
+ 87 88 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2
+ OpenBabel08191913473D
+
+ 44 48 0 0 0 0 0 0 0 0999 V2000
+ 0.9563 -0.0251 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4717 -3.3057 2.5508 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2052 -4.6574 2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9046 -5.1709 2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8640 -1.7534 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3423 -8.3912 3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8239 -4.0711 3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6014 -6.7674 5.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8048 -5.8580 4.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913473D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6975 -0.9624 1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0769 2.4372 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4733 2.1813 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=Nc1nc2c([nH]1)cccc2
+ OpenBabel08191913473D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9586 0.0711 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1767 0.0711 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2406 1.2660 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1
+ OpenBabel08191913473D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
+ -1.2600 -0.0000 -0.0030 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8360 -0.0180 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5040 1.1960 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0839 0.0485 -0.0789 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 7.0294 0.4605 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2031 0.9841 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 8 1 19 1 21 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc(cc1)Cl
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0617 0.0676 0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 -1.2513 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0950 -1.7440 -1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9445 -3.0912 -1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3161 -3.5597 -3.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8411 -2.6661 -4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9617 -1.3118 -3.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5930 -0.8595 -2.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3177 -3.2649 -5.5780 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0617 0.0676 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9450 -1.8982 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4817 -1.2513 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5435 -3.7663 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1983 -4.5929 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6953 0.1771 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
+ OpenBabel08191913473D
+
+ 56 56 0 0 0 0 0 0 0 0999 V2000
+ 1.0022 0.0474 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3895 -2.7586 6.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1442 -2.0439 11.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(=O)C1(O)CC(OC2OC(C)C(C(C2)N(C)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C
+ OpenBabel08191913473D
+
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+ 17 18 2 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 52 1 0 0 0 0
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+ 25 26 2 0 0 0 0
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+ 34 35 2 0 0 0 0
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+ 37 68 1 0 0 0 0
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+ 37 70 1 0 0 0 0
+M CHG 2 34 1 36 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc(cc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0739 -0.0671 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6173 0.2595 1.2558 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5725 0.5420 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3571 0.0099 3.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1473 0.6006 4.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2355 1.3159 4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4266 1.7549 3.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6159 1.3251 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2224 1.6341 5.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8334 0.6011 6.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4646 1.0083 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7846 2.2560 7.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2004 3.2280 6.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4606 2.9039 5.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0739 -0.0671 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3856 0.3067 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6567 -0.7764 3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8419 0.4578 5.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2188 2.4431 2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8272 1.6240 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8285 -0.4129 5.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6991 0.2529 8.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4645 2.4934 8.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3211 4.2558 7.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0728 3.6818 5.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 12 13 2 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)c1ccccc1
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9482 -0.0844 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3782 0.5641 1.4621 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8883 -0.2898 2.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8883 1.9983 1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4318 0.5641 1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1113 0.0124 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4903 0.3277 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1774 0.7783 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4479 1.2469 2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0832 1.0930 2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9482 -0.0844 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6364 -0.5969 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0129 0.1915 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2473 0.7768 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9471 1.7406 3.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5403 1.4020 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9433 -0.0552 0.0612 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3133 -0.0552 0.0612 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9264 0.9993 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0483 -1.3194 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6696 -2.2593 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3474 -3.4531 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4540 -3.7532 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8601 -2.7859 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1226 -1.5895 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0495 -3.0234 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7921 -4.1599 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3877 -5.1789 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2041 -4.9933 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8057 -6.0310 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5517 -7.1759 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7415 -7.3360 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1472 -6.3565 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5664 -5.8808 -2.1319 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.2087 -6.7720 -2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8111 -4.7451 -2.0035 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.4594 -2.0315 2.4118 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.4617 -2.2250 3.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7215 -0.8909 2.5890 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.8487 -2.0481 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0285 -4.1674 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4027 -0.8773 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6836 -4.2990 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2217 -7.9487 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3340 -8.2171 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0537 -6.4891 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 21 23 1 0 0 0 0
+M CHG 6 1 -1 2 1 18 1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C
+ OpenBabel08191913473D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9286 0.0279 0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1896 0.0279 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7096 0.0279 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3898 0.0855 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6298 0.1498 2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3100 0.2074 3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5500 0.2717 5.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9494 1.1738 6.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3672 0.9441 7.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2905 0.2083 7.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9075 -0.6122 6.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5157 -0.5380 5.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0169 -1.3624 4.1319 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0623 -2.1119 4.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6188 -1.2933 2.9031 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.4696 -0.0364 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5472 -0.8983 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3433 -0.6644 -2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9536 0.0301 -3.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8424 0.8099 -3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0868 0.7332 -2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7003 -0.0342 -4.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4598 0.0855 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3800 0.2074 3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6360 1.9719 5.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8315 1.3983 8.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7470 0.2518 8.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1228 -1.3222 6.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7585 -1.6709 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3296 -1.0789 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5571 1.4897 -4.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1818 1.2988 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6993 -1.0412 -5.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2cc(ccc2OC21CC2)C(=O)C
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9246 -0.0174 -0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1955 -0.0174 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0718 1.1694 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7615 2.5312 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7721 3.4723 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0983 3.0762 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4272 1.7350 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4209 0.7665 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0902 -1.2291 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7127 -2.4939 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7118 -2.4949 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4259 4.9524 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2095 5.3204 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5346 5.9922 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7388 2.8458 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8734 3.8138 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4549 1.4373 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9967 -2.7348 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4619 -3.0392 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1781 -3.0902 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7860 -2.5408 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1391 5.8696 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1405 5.8671 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1046 6.9720 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 15 23 1 0 0 0 0
+ 15 24 1 0 0 0 0
+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C
+ OpenBabel08191913473D
+
+ 32 32 0 0 1 0 0 0 0 0999 V2000
+ 0.9747 0.0635 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4680 -1.0366 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2626 -1.9666 -0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8111 -1.0254 -2.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3377 -2.0532 -3.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.2747 -3.2419 -3.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 -4.1159 -2.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.1876 -4.6334 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2096 -3.5205 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9737 -2.3580 -2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9656 -1.2247 -2.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6656 -3.2718 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7636 -3.6282 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8772 -2.0294 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6180 -0.1091 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6180 1.0106 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0447 0.0635 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2679 -1.7585 -4.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2734 -2.8810 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9770 -3.8198 -4.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8785 -4.9528 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2146 -5.0149 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4266 -5.4037 -2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1690 -3.6636 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5764 -0.3540 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1328 -1.0115 -3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8897 -1.5063 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0723 -3.0340 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3186 -4.5028 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8757 -1.3422 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1293 -2.3045 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3304 -1.5671 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc(c(c1)Cl)Cl
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0388 0.0804 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5821 -0.9592 -0.7214 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5374 -1.8585 -1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3341 -2.1324 -2.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2504 -2.8858 -3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3654 -3.3859 -2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5774 -3.1538 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6468 -2.3711 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9221 -3.8692 -0.6543 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5027 -4.3023 -3.7219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0388 0.0804 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4207 -1.1092 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4571 -1.7592 -3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0936 -3.0751 -4.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7976 -2.1714 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 9 1 0 0 0 0
+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)NNC(=O)N
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9224 -0.0627 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1874 0.3781 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CCN(CC1)N=O
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC
+ OpenBabel08191913473D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN[C@H]1C[C@H](O[C@H]([C@@H]1O)C)O[C@H]1C[C@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C
+ OpenBabel08191913473D
+
+ 70 74 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CCCC)N
+ OpenBabel08191913473D
+
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+ 9 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2
+ OpenBabel08191913473D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9510 0.0447 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4443 -1.1800 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3293 -1.1110 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8424 0.2392 -2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6625 -2.3141 -2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4472 -2.2188 -3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7574 -3.3529 -4.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2996 -4.5957 -4.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5271 -4.7149 -3.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1986 -3.5787 -2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6268 -3.6895 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9508 -2.4759 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0855 -1.0715 1.6628 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1437 -3.7326 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9380 -3.8397 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3858 -5.0842 2.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0674 -6.2465 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3051 -6.1866 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8191 -4.9468 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0714 -4.8668 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5943 0.0220 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5943 0.9294 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0210 0.0447 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4689 0.4379 -3.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9122 0.2269 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5074 1.0031 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8050 -1.2651 -4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3578 -3.2755 -5.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5484 -5.4682 -4.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1796 -5.6772 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1943 -2.9653 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9832 -5.1661 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4316 -7.1946 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0767 -7.0815 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 23 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 32 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 21 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0343 -0.0931 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2993 -1.0517 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7529 -2.3520 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2039 -3.3119 -1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8030 -2.9626 -2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2699 -1.6481 -2.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7169 -0.6812 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1563 0.5950 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6191 1.4273 -0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1341 1.0344 -2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5281 2.3656 -2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5377 2.8190 -3.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1617 1.9421 -4.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7826 0.6313 -4.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7704 0.1655 -3.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3480 -1.2485 -3.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8861 -2.0817 -4.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3785 -3.9703 -3.4528 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5243 0.5720 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0543 -0.0931 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5357 -2.6269 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5609 -4.3201 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0556 3.0413 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8392 3.8450 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9375 2.2993 -4.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2608 -0.0380 -4.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1213 -3.7094 -4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0350 -4.9304 -3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 27 1 0 0 0 0
+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1sc(cc1=O)Cl
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0688 0.0199 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5788 -1.3208 -0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1789 -2.3958 -0.0493 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5560 -3.4358 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4918 -2.9777 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4498 -1.6266 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2621 -0.8082 -1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0007 -5.1411 -0.2830 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7121 0.2866 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7121 0.7292 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1388 0.0199 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2064 -3.5632 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
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+ 4 8 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc(c1)Br
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 3.1860 1.0720 0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8790 -0.0710 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1350 -1.4240 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0700 -2.2920 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2520 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4620 -0.4600 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5810 0.4350 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1580 0.3750 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1400 -1.7907 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2622 -3.3446 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0710 -2.5385 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4012 1.4897 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccccc1)C
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9537 -0.0856 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4470 -1.5178 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9536 -2.1910 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9457 -3.5750 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9897 -4.0960 2.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3647 -3.4109 3.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4185 -2.0518 3.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2555 -1.4603 2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0730 -1.5178 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5970 0.4487 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5970 0.3882 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0237 -0.0856 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8036 -2.0522 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9095 -4.1939 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6990 -5.1160 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6131 -3.8935 4.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5899 -1.4399 4.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3730 -0.4014 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4297 -1.0440 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4297 -2.5260 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4297 -0.9835 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)C=C
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9324 -0.0105 -0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1974 -0.4312 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0735 -0.4312 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9574 -0.8662 2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3178 -0.8662 2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4224 0.2814 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9524 -0.0105 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4224 -1.1724 3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8528 -1.1724 3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8528 -0.5599 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 9 1 0 0 0 0
+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9508 -0.0411 -0.0768 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3208 -0.0411 -0.0768 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0558 -1.0388 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2050 -0.6006 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9997 -1.4970 2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6540 -2.8422 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5155 -3.2967 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7512 -2.3913 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3411 -2.9726 -0.0749 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2572 -1.0067 2.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0818 -0.4707 1.8709 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9315 -0.0902 3.6734 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8587 -2.0300 3.3661 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4748 0.4343 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2625 -3.5265 2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2351 -4.3282 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 14 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2
+ OpenBabel08191913473D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0657 -0.0592 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3557 1.1151 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9912 2.1661 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1643 1.1151 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6701 0.0892 1.4256 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2035 0.0647 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7020 -1.0160 2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6847 -0.2068 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9273 0.1333 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6651 0.7664 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6914 -0.2933 -2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4502 -0.2305 -3.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4295 -0.7484 -4.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5941 -1.3034 -3.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8524 -1.3756 -2.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8832 -0.8614 -1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8321 -0.7835 -0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5277 2.0844 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3272 0.3369 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5774 1.0096 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3489 -0.8145 3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7719 -1.0258 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3360 -1.9684 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7957 1.7108 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9431 0.1147 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5513 0.1976 -4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2813 -0.7186 -5.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3192 -1.6897 -4.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7571 -1.8075 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5626 -1.1166 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nc2c(s1)cccc2
+ OpenBabel08191913473D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -3.2800 0.7610 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8230 0.4270 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8980 1.3580 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3730 0.7850 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3870 -0.6100 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2470 -1.2080 0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5740 -1.3230 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7780 -0.6280 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7780 0.7600 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5900 1.4670 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7423 0.3457 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7384 0.3524 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4022 1.8240 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5648 -2.3929 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7045 -1.1630 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7082 1.2889 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6039 2.5369 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CSCC1
+ OpenBabel08191913473D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9119 -0.0129 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1380 -0.0129 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8480 0.4490 1.1852 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5364 0.0997 2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6711 1.6290 3.4793 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1060 2.0567 2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9608 1.4127 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5609 -0.3317 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2319 -0.6253 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9952 1.7032 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1693 3.1199 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8675 0.9162 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7492 2.1645 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC12OC1C1CCCCC1c1c2cccc1
+ OpenBabel08191913473D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9234 0.0441 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4168 -1.3565 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2882 -1.9212 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6587 -2.9951 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9509 -4.3222 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6430 -5.3349 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1018 -5.4601 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1857 -5.9235 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9659 -5.5526 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8934 -3.3496 -2.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8752 -4.6355 -2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5668 0.3520 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9934 0.0441 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5150 -3.2454 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9966 -4.6267 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1623 -6.2857 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5840 -5.0087 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5890 -6.1730 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5826 -4.5093 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2126 -6.0117 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6985 -5.2106 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3658 -5.7819 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6279 -3.4587 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1316 -1.3481 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4868 -3.1424 -3.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4522 -5.4154 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1139 -5.8870 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2
+ OpenBabel08191913473D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9325 -0.0608 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4258 1.3721 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4258 1.3306 -2.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9942 1.3306 -2.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7042 0.7336 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3534 0.9488 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0021 0.2555 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7831 0.3359 2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9339 1.0776 2.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7421 -0.6154 3.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5381 -1.2595 1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0067 -0.6557 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3735 -0.8840 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7171 -0.1853 -1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1176 -0.4407 -3.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4999 0.2215 -4.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8910 -0.0420 -5.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9041 -0.9572 -5.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5250 -1.6211 -4.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1441 -1.3764 -3.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7780 -2.0566 -2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4264 -1.8382 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5758 -0.5797 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5758 -0.5505 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0025 -0.0608 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6442 1.3721 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7825 1.8910 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5758 3.0764 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5794 1.6503 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2316 -1.3454 3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 -0.0847 3.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4298 -2.3240 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5806 -1.0433 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7230 0.9327 -4.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4124 0.4615 -6.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2014 -1.1440 -6.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3005 -2.3265 -4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5543 -2.7604 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9248 -2.3704 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O
+ OpenBabel08191913473D
+
+ 34 35 0 0 1 0 0 0 0 0999 V2000
+ 0.9737 -0.0764 -0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5004 1.0593 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0071 2.3243 -0.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.2975 2.5049 -0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5769 3.1778 -1.7023 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.1841 3.4519 -1.1196 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.2336 4.3362 -2.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9277 0.4179 -1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9945 -1.8622 -2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4419 0.6617 -3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0670 -2.7848 -4.4999 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.2652 -3.9394 -4.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4960 -2.5381 -5.7206 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 1.9737 -0.0764 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8570 1.0245 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5696 1.0593 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3877 2.7066 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8060 3.2344 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5480 2.5738 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9701 4.7529 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3195 4.9865 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2891 -1.1135 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3918 -2.8336 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9144 -0.1412 -4.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2071 1.6660 -3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@@H]1CO1
+ OpenBabel08191913473D
+
+ 7 7 0 0 1 0 0 0 0 0999 V2000
+ 0.9374 -0.0405 -0.0666 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7174 -0.0405 -0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4827 0.7250 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4824 -0.8058 -1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7175 -0.0405 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2306 1.4816 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3744 1.2600 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
+ 2 5 1 1 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 3 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)/C=C/c1ccc(cc1)N
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0377 -1.1773 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5576 -1.1767 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2575 -0.3157 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6355 -0.3108 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3506 -1.1828 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6318 -2.0409 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2488 -2.0348 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6986 -1.1861 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8916 0.9274 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5030 -2.1041 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7266 0.3361 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1685 0.3693 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1592 -2.7078 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7109 -2.6874 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2078 -1.8176 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2094 -0.5569 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 14 27 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(Nc1nc(N)nc(n1)Cl)C
+ OpenBabel08191913473D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9426 0.0509 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4359 -1.3791 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9259 -1.9926 1.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0294 -2.4871 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1452 -2.1445 3.5996 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7284 -2.5266 4.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5057 -2.1487 5.9209 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7966 -3.2401 4.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0344 -3.6186 2.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1360 -3.2404 1.9094 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4751 -4.5792 2.4841 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0841 -1.3791 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5859 0.6111 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5859 0.4974 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0126 0.0509 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7926 -1.9393 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9287 -2.0751 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3142 -1.5985 6.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1710 -2.4366 6.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4408 -0.9326 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4408 -2.3858 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4408 -0.8190 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C
+ OpenBabel08191913473D
+
+ 51 52 0 0 1 0 0 0 0 0999 V2000
+ 0.2842 0.1067 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4017 1.6130 -2.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9083 2.2264 -1.0987 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4017 1.4115 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4601 1.1211 0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5855 0.3771 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14.3351 -2.9124 10.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7583 4.0865 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7583 4.2284 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6683 3.6547 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1nccc2
+ OpenBabel08191913473D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9075 0.0043 -0.0379 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2775 0.0043 -0.0379 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0125 0.9682 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5565 1.1222 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2629 1.9286 2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4040 2.5830 2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8994 2.4478 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2033 1.6229 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6351 1.4229 -0.9127 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7332 2.0499 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4907 2.8963 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6615 0.6262 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9046 2.0346 3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9219 3.2010 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0733 1.9049 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3771 3.3732 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6145 3.7363 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 19 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C=Cc2c1cccn2
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9491 -0.0662 -0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4758 -1.3203 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0468 -1.9284 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3640 -1.8949 -0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2862 -3.2817 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9314 -4.0398 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4404 -3.4807 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2130 -2.1126 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3747 -2.3478 3.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6005 -3.6912 3.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1385 -4.2604 2.0595 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9491 -0.0662 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2938 -1.1613 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4880 -1.3954 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6229 -2.4354 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0763 -3.7132 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0904 -5.0730 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5217 -0.5198 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7378 -1.9245 4.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1432 -4.2881 3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)cccn2
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 3.6110 -0.6940 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1810 -0.2270 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8860 1.1520 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6080 1.6180 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4770 0.7260 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2180 -0.6600 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1270 -1.1050 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3190 -1.5360 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6030 -1.0540 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7440 0.3530 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7590 1.2230 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8097 -1.3009 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7767 -1.2673 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2634 0.1541 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6932 1.8538 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4277 2.6725 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3264 -2.1562 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1524 -2.5920 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4511 -1.7064 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7399 0.7431 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCC2(CC1)CO2
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -2.0700 0.0000 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 -1.2140 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0140 -1.2900 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7680 -0.0000 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0140 1.2900 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 1.2140 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7700 -0.0000 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2670 0.0000 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0285 0.0000 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1726 0.0000 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1762 -1.1852 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9424 -2.0744 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1841 -1.4029 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5461 -2.1304 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1841 1.4029 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5461 2.1304 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9424 2.0746 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1759 1.1848 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9370 0.6176 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8881 -0.8737 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 19 1 0 0 0 0
+ 7 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CC[C@H]2[C@@H](C1)O2
+ OpenBabel08191913473D
+
+ 17 18 0 0 1 0 0 0 0 0999 V2000
+ -1.3540 -0.7620 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5780 0.6160 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3700 1.5180 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9210 0.8210 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9940 -0.6950 0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.2540 -1.5270 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6410 0.0300 -0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2613 -1.3153 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0904 -0.6577 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3828 1.0676 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8070 0.5139 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2858 1.7921 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5065 2.3775 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1659 1.5995 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3355 -1.4006 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6218 -1.8067 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0001 -2.3830 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)cc(c1)C
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 2.2600 1.8200 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0490 0.9420 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2560 1.4160 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3220 0.5130 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8010 0.8810 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0380 -0.8970 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2740 -1.3540 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2870 -0.4580 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5470 -2.8640 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2457 2.5157 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2577 2.3544 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1419 1.2172 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4438 2.4683 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0272 1.4491 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0235 1.4641 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3907 -0.0118 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8443 -1.6003 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2960 -0.8139 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1450 -3.2591 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0836 -3.3476 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6025 -3.0372 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9566 -0.0733 0.0524 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3266 -0.0733 0.0524 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9396 -0.9342 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0616 0.9589 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0856 0.6923 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6260 1.7121 -2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1449 3.0113 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1297 3.2951 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6241 2.2686 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3684 2.6374 0.5790 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4565 -0.3058 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4186 1.4984 -3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5547 3.7913 -2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7460 4.2896 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0210 -0.0745 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5143 -0.0614 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2811 1.2109 2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5220 2.4247 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3012 3.6041 2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1632 3.6220 3.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4077 2.4594 4.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1903 1.2303 3.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4451 -0.0292 4.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2174 -1.2470 3.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2692 -1.2711 2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4873 -2.5134 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2509 -3.6798 2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2352 -3.6880 3.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4616 -2.4619 4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9323 -2.4484 5.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1510 -1.2109 6.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9151 -0.0416 5.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1702 -3.6673 6.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9452 -4.8570 5.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4796 -4.8820 4.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3307 4.5591 3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7648 2.4865 5.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5061 -1.1946 7.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0894 0.8853 5.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5269 -3.6758 7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1350 -5.7808 5.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3063 -5.8190 3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC
+ OpenBabel08191913473D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9762 -0.0085 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5028 0.5434 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0795 2.1666 -1.4772 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3287 1.5932 -2.7852 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8574 2.7965 -2.0655 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9774 1.3747 -2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4814 0.3660 -3.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7046 -0.8946 -2.7099 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4546 -1.8836 -3.5512 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9651 -1.6285 -4.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7072 -0.2947 -5.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9883 0.7107 -4.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7783 1.9309 -4.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1943 -0.0257 -6.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1583 -0.9449 -7.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6455 -2.2059 -7.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6876 -2.6261 -5.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6195 -1.0124 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0231 0.9504 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9550 1.6926 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2518 -0.7184 -8.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9798 -2.8444 -7.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5174 -3.6426 -5.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2278 4.5724 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(CC(=O)O)CC(=O)O
+ OpenBabel08191913473D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0476 0.0268 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2737 0.0268 -0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9837 -1.0406 -0.6945 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2487 -2.1455 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6159 -2.2210 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 -3.2765 -3.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3673 -1.1120 -3.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4537 -1.0406 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9604 0.1977 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6910 1.0367 -0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5072 -3.0664 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1967 -1.9758 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6089 -1.1617 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8104 -1.0367 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8104 -1.9162 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9507 1.2318 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0568 -0.0749 0.0342 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4268 -0.0749 0.0342 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.4094 1.3413 3.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0464 1.2908 4.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9802 5.4410 6.9258 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.0364 -0.1166 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3492 1.9626 6.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0324 3.6916 7.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0705 -0.0466 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5972 -1.3719 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9402 -2.3884 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4336 -3.8070 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3486 -4.1028 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8552 -5.5214 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0659 -6.5956 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9014 -7.7082 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1349 -7.2217 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1239 -5.8491 1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7887 -4.8593 -1.4470 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.6070 -3.3368 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9722 -6.6097 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6135 -8.7386 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9902 -7.8187 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)NNC(=O)c1ccccn1
+ OpenBabel08191913473D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0277 0.0879 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5210 0.9003 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2096 1.9211 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8762 0.5051 2.5900 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0477 -1.0306 4.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7783 -2.0515 4.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5410 -0.2183 5.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2263 0.1992 5.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2410 0.8142 6.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6514 0.9598 7.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9380 0.4931 7.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3966 -0.0767 6.3868 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6710 0.5217 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6710 -0.9178 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0977 0.0879 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5361 1.0503 3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0325 -1.1806 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4290 0.0528 4.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2505 1.1608 6.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3424 1.4286 8.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6071 0.5916 8.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC(=O)C(=C(Cl)Cl)C1Cl
+ OpenBabel08191913473D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0549 0.0592 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3258 0.0592 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2760 1.2782 0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4275 0.8871 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0737 1.6431 -1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6089 -0.6292 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7309 -1.3584 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1869 -0.5621 -1.4772 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7429 -3.1088 -0.5108 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2724 -1.1552 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4932 -1.9225 1.5550 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1712 2.1261 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8638 -1.8910 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cnc2c(n1)c1nc(n(c1cc2)C)N
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9826 0.0773 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4760 -1.1861 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3486 -1.1736 1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6662 -2.3452 2.5081 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1612 -3.5547 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6785 -3.5679 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9901 -2.3711 0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1983 -4.8570 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0269 -5.1909 -0.6313 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4544 -7.0791 0.4895 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8607 -6.0093 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0384 -5.9690 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4703 -4.8308 2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3257 -8.4791 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9739 -7.4808 -1.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6260 0.9344 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6260 0.1096 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0526 0.0773 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7419 -0.2448 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2022 -6.8874 2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1032 -4.8509 3.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8949 -9.0566 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2928 -8.8689 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6957 -8.5310 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4839 -7.0481 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0121 -8.4914 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cccc2c1c1cccnc1cc2
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9515 -0.0478 0.0732 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2815 -0.0478 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9678 -1.2287 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3574 -1.2431 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0708 -0.0804 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3970 1.1491 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9833 1.1597 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2888 2.4507 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8946 2.5286 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2833 3.7622 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0413 4.9284 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4052 4.8774 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0584 3.6356 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4705 3.5583 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1095 2.3703 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4293 -2.1533 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8751 -2.1795 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1405 -0.1067 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3053 1.6355 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7848 3.8244 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5486 5.8782 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0443 4.4615 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1793 2.3517 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 22 1 0 0 0 0
+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C
+ OpenBabel08191913473D
+
+ 44 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9262 -0.0472 0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4529 -0.9158 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5655 -2.3573 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3082 -3.2923 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1671 -4.6310 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4907 -3.1829 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7777 -1.7403 -2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3069 -0.7017 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6136 0.6199 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1274 1.6889 -1.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3921 0.8948 -3.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8740 -0.1716 -4.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5623 -1.4811 -4.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0433 -2.5615 -4.8751 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6980 0.1007 -5.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1330 -0.8617 -6.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0169 1.4917 -6.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5378 2.5585 -5.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7131 2.2849 -4.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8423 3.8674 -5.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3600 4.9472 -4.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6159 4.1193 -6.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0907 3.0780 -7.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 1.7598 -7.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9710 -2.8810 -2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9332 -2.5182 -3.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2954 -2.9035 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9262 -0.0472 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5708 -0.7156 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1502 -2.5400 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5463 -2.5308 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0033 -4.9140 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3544 -3.6081 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2603 -3.7095 -3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3438 2.6341 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5786 5.8888 -5.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8469 5.1286 -6.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6875 3.2852 -8.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1677 0.9555 -7.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4966 -3.8981 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2428 -2.2435 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0790 -2.5850 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 2 30 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 24 40 1 0 0 0 0
+ 25 41 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+ 28 42 1 0 0 0 0
+ 28 43 1 0 0 0 0
+ 28 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(COC(=O)C(=C)C#N)C
+ OpenBabel08191913473D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0588 -0.0329 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5521 -0.8259 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0588 -2.2562 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5854 -2.8515 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9285 -2.2864 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6591 -1.2478 1.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4218 -2.9236 2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3603 -4.0353 2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7890 -2.3187 3.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0936 -1.8168 5.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9679 -0.8259 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7021 -0.4815 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7021 0.9739 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1288 -0.0329 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9088 -0.3774 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7021 -2.8144 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1288 -2.2562 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7170 -4.4839 3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6188 -4.4612 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3246 0.1809 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3246 -1.3842 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3246 -1.2745 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0675 0.0059 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5608 -0.7647 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1698 -0.1845 1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9039 -2.1327 1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4305 -2.8526 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9372 -2.1915 3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3143 -2.9618 4.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3254 -2.2558 6.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3427 -0.9396 6.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0274 -0.2342 4.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8720 -0.8678 3.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6826 -0.2690 7.3828 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.9602 -0.9342 8.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6892 1.0993 7.4518 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7108 1.0137 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7108 -0.4595 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1375 0.0059 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6395 -2.8526 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7872 -3.8604 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5737 -3.9968 4.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3193 -2.8282 6.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8999 0.8265 5.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6968 -0.2894 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 16 1 0 0 0 0
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+ 12 14 1 0 0 0 0
+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3
+ OpenBabel08191913473D
+
+ 47 50 0 0 1 0 0 0 0 0999 V2000
+ 1.0790 0.0611 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6057 1.3994 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1124 2.0818 1.3015 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2667 3.2460 1.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4250 4.2462 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9045 5.4934 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0628 6.4936 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5488 2.5273 1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1882 1.3000 0.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2819 5.8868 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1508 2.8736 1.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3570 1.9390 2.8806 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.4187 0.7372 2.7315 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0479 1.0977 2.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.4619 0.5631 2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2550 1.7397 5.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.8082 1.6218 6.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1021 2.1374 6.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5920 2.0317 8.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9011 2.8157 5.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0521 2.6775 4.1737 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9969 3.9215 4.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9716 -0.5195 2.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7119 -0.5057 3.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0790 0.0611 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9624 1.9274 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4643 1.3994 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5700 3.6591 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1592 3.9693 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5435 2.6076 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9324 1.8221 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7919 5.2355 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3418 5.8058 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9778 6.8962 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3732 1.6052 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7140 -0.0404 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5282 -0.0263 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1416 1.3868 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7304 1.2605 6.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3581 3.6624 5.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0640 2.1244 5.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8439 3.1379 6.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4782 3.1181 3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7255 3.2444 4.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8321 -0.8961 4.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5845 -1.1273 4.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C1OC1)Nc1ccccc1
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0673 -0.0404 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3382 -0.0404 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0982 0.3357 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6247 0.2373 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9463 1.6095 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0732 -0.4042 -1.2819 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3382 -0.7680 -2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6919 -1.9037 -3.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0658 -2.0076 -4.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9902 -1.3318 -4.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6540 -0.2613 -4.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3062 -0.0185 -2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3017 -0.0583 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0162 2.4877 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9661 2.2171 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0932 -0.4042 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3764 -2.6361 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4937 -2.6805 -5.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4128 -1.6073 -5.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1283 0.3969 -4.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9796 0.7818 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 6 1 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C
+ OpenBabel08191913473D
+
+ 42 43 0 0 1 0 0 0 0 0999 V2000
+ 0.9340 0.0296 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4273 -1.1478 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4686 -0.8235 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9311 0.6316 -1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8329 0.8525 -0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.6397 -2.9008 0.8687 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0891 -2.4193 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8373 -3.2316 0.9843 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.5817 -2.1810 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1986 -1.1640 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4576 -0.1610 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1043 -0.0034 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6741 -4.4981 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0657 -5.7612 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9145 -4.1177 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0551 -4.7463 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5773 -0.0540 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7789 -6.5572 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1925 -6.0290 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3428 -3.2285 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6278 -4.9137 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6463 -3.9430 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4834 -3.8571 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1819 -5.0141 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7683 -5.5424 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 40 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 16 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O
+ OpenBabel08191913473D
+
+ 25 26 0 0 1 0 0 0 0 0999 V2000
+ 1.0104 0.0964 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5371 1.2533 0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3735 2.7111 2.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.2951 4.0439 2.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0480 4.8376 4.6841 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.6305 3.5369 5.1201 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1120 2.3847 4.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1362 2.2381 4.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5993 5.1108 6.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8351 5.7688 5.4120 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6538 0.1003 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0658 7.0953 3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3184 3.4508 5.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3711 4.4095 6.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2023 5.0125 6.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9935 6.1045 6.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0521 6.5729 4.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1
+ OpenBabel08191913473D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0178 -0.0353 0.0918 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1cnc(c1Sc1[nH]cnc2-c1ncn2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 2.2000 0.0180 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0720 1.0730 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3530 -0.7280 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0550 -1.1190 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0712 -3.4493 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5360 -1.6005 -0.0143 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.3992 -2.8190 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1cccc(c1NC(=O)C)CC
+ OpenBabel08191913473D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0209 -0.0936 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3062 -0.9048 5.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O
+ OpenBabel08191913473D
+
+ 35 36 0 0 1 0 0 0 0 0999 V2000
+ 1.4570 1.5270 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3930 0.6850 0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.0720 -1.1610 -0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.8300 0.0600 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9990 1.1920 -0.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -2.1389 2.9708 -3.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0576 2.7779 -3.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1069 3.2484 -5.3629 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5997 -1.9059 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8371 -1.5390 -2.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9787 0.1648 -2.7341 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0647 0.0476 -3.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6924 -0.0035 -2.9007 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1466 -1.8333 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3063 2.0171 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1797 1.7477 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8571 3.7471 -3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9398 3.7228 -5.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3083 3.1006 -5.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5122 -2.9597 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6270 -1.6543 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9455 -0.9644 -2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8571 2.2341 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1[nH]cnc1c1ccccc1
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0759 -0.0587 0.0281 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.1809 0.8665 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3553 1.5539 0.6803 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7001 2.1338 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8242 1.8785 2.8186 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7639 -0.4050 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4627 0.9285 3.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7500 1.3701 3.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5805 2.7233 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2275 -2.2100 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6474 -0.7744 4.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1818 1.6383 4.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9934 2.4106 3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=O)OCCC(C)C
+ OpenBabel08191913473D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.5942 3.5792 -1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0875 4.9921 -2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4442 3.0166 -3.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4442 1.6707 -2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2375 3.2279 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4442 5.3434 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4442 5.6355 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0175 4.9921 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4708 2.5846 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4708 4.2225 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4708 3.9305 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C
+ OpenBabel08191913473D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9123 -0.0120 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4223 1.1817 0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4228 2.1560 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9384 7.6160 -4.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5750 7.7114 -4.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7626 7.9952 -4.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5385 6.0994 -3.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9354 5.4180 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1065 2.4460 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6294 0.7634 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5490 6.2262 -3.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 3.3129 -2.0065 -4.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1748 1.1866 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 14 1 16 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1
+ OpenBabel08191913473D
+
+ 60 63 0 0 0 0 0 0 0 0999 V2000
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+ -2.7156 -4.0630 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2242 -4.7039 3.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.8075 -7.0079 6.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5628 -5.8804 3.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7462 -5.5524 9.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.6627 -6.0069 6.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.8388 -7.1689 7.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2792 -9.1669 5.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.5727 -10.0282 4.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1771 -9.4321 4.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 40 59 1 0 0 0 0
+ 41 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC(=C(Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0135 0.0860 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2844 0.0860 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0444 -0.6874 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9789 -0.1514 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7693 -0.9592 3.0186 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5402 1.4160 1.3549 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4822 -2.3124 1.3694 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)N/N=C/C(=O)O
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9665 -0.0589 -0.0735 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cnc2c(c1)c1ccccc1cc2
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ 3.4037 3.8186 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7466 5.8623 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1924 5.7436 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3313 3.5986 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2307 1.1458 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9789 -0.8968 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)C(=O)O
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 -1.4470 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1850 -0.0710 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7080 0.7600 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4989 -2.2095 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6007 -1.5762 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4961 -3.6295 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3612 -4.1312 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C
+ OpenBabel08191913473D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0167 -0.0723 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5101 0.4706 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2206 1.5102 1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8652 -0.2068 2.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7103 -1.4092 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8621 -1.4403 1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3464 -3.6588 2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0244 -4.9437 2.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2829 -5.7089 3.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0368 -4.9535 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1906 -3.6322 3.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7035 -6.9692 4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5939 -6.7292 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1888 -5.4613 2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3171 -8.8364 3.8573 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5417 -9.3876 3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9368 -10.5522 3.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3354 -8.5646 2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6601 0.5451 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6601 -1.0719 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0867 -0.0723 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5252 0.1576 3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1086 -0.5890 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5554 -2.5582 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1290 -5.4669 3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0086 -4.8095 5.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4838 -2.5065 3.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1448 -7.5408 4.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4794 -7.1410 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7611 -4.8821 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7845 -9.3887 4.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6599 -7.6560 2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1878 -9.1236 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21
+ OpenBabel08191913473D
+
+ 70 74 0 0 0 0 0 0 0 0999 V2000
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+ -1.5249 3.7291 1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9647 -0.0928 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4580 -0.8854 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0837 -0.2635 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3774 -0.9874 3.4347 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1365 -2.3595 3.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1837 -4.4919 4.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0591 -7.0856 5.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5875 -8.7692 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C
+ OpenBabel08191913473D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9236 -0.0605 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4169 -1.0309 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1031 0.7957 2.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7385 1.1245 3.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)N)O
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC1=CC(=O)OC1
+ OpenBabel08191913473D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N
+ OpenBabel08191913473D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O
+ OpenBabel08191913473D
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+ 74160 1 0 0 0 0
+ 75161 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C
+ OpenBabel08191913473D
+
+ 58 61 0 0 0 0 0 0 0 0999 V2000
+ 0.9271 0.0284 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4538 -0.0173 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7968 -1.1114 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0783 -1.6199 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3596 -2.5928 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7188 -3.1485 3.2026 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9977 -4.0425 4.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2588 -4.5182 4.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5989 -5.6176 4.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8937 -6.1030 4.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8719 -5.5039 4.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5508 -4.4083 3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2638 -3.9155 3.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2460 -6.0260 4.1275 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3966 -3.0594 4.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1116 -2.5151 3.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1918 -1.5555 2.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5491 -0.9952 2.9243 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8259 -0.1027 2.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0857 0.3767 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4242 1.4743 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4292 2.0863 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7163 1.9672 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0455 3.1027 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0286 3.7265 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3647 4.8855 -1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6825 3.2146 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0471 1.8676 1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6986 1.3625 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3794 0.2675 2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0845 -0.2032 2.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6657 -1.5918 3.9233 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9619 -1.2132 5.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5022 -2.8128 3.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0046 -1.9627 3.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7250 -4.1369 5.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5704 0.9187 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5704 -0.8276 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9971 0.0284 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8431 -1.2667 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8481 -6.0860 5.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1436 -6.9366 5.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2998 -3.9546 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0273 -3.0592 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4821 -6.8256 4.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9634 -5.5885 3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6543 -2.8599 4.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4931 1.7344 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0456 3.4830 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6445 5.3272 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3180 5.2480 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9271 3.6780 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8028 1.4044 2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1362 -0.2030 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7732 -2.7299 4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5364 -3.7790 6.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1158 -4.9955 4.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7570 -4.4042 4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 37 1 0 0 0 0
+ 1 38 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 23 2 0 0 0 0
+ 22 48 1 0 0 0 0
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+ 35 55 1 0 0 0 0
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+ 36 57 1 0 0 0 0
+ 36 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)N(CCOC(=O)C)N=O
+ OpenBabel08191913473D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0059 0.0981 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4992 1.4171 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9725 2.4865 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3686 2.6937 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1945 1.9222 0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8586 3.8007 -1.2540 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9034 4.6932 -1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1187 6.1194 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4439 6.5270 -1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5484 5.8141 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3508 4.8113 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9669 6.2503 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2547 4.0080 -1.4101 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6634 4.9314 -2.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6492 -0.0247 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6492 -0.7077 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0759 0.0981 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5708 1.4171 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8559 1.5399 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0550 4.6459 -2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9048 4.3861 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4234 6.7690 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9671 6.1667 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1185 6.2030 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1185 7.2543 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6622 5.6007 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 12 26 1 0 0 0 0
+ 13 14 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0259 -0.0163 0.0952 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3959 -0.0163 0.0952 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0090 -0.8584 -0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1309 0.9934 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3121 1.6421 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0000 2.4758 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4610 3.2341 0.7311 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5569 2.7506 2.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3757 2.1141 3.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6985 1.2556 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8649 2.3737 4.3580 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.8384 1.8237 4.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5357 3.2301 5.1908 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.2273 3.6112 3.4304 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6780 1.4781 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8151 0.7725 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0854 4.0707 3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8616 3.7836 4.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 14 18 1 0 0 0 0
+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9605 0.0782 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4538 -1.0233 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1972 -0.7717 -2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4970 -1.8141 -3.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 -1.5506 -4.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4708 -2.6458 -5.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1440 -2.3952 -6.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4170 -3.4233 -7.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0349 -4.7247 -6.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3786 -5.0030 -5.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0836 -3.9699 -4.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3811 -4.2461 -3.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0988 -3.1825 -2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5775 -3.4419 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8641 -2.3792 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5321 -2.6574 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9129 -3.9534 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6392 -4.9996 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9665 -4.7620 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6690 -5.8074 -2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0175 -5.5526 -3.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6038 -0.0929 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6038 1.0248 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0305 0.0782 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4895 0.2307 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4671 -0.5508 -4.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4428 -1.3985 -6.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9316 -3.2269 -8.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2585 -5.5171 -7.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0901 -6.0084 -5.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7502 -1.8658 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4309 -4.1488 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9412 -5.9935 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9599 -6.8097 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1963 -6.3584 -3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 2 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccccc1N
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0927 -0.0164 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5861 -1.4291 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0594 -2.2838 0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4555 -2.4494 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9731 -3.7168 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3439 -3.8849 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1945 -2.7764 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6684 -1.5143 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2942 -1.3253 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7903 -0.0893 0.8303 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7361 0.3341 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7361 0.6276 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1627 -0.0164 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4839 -1.4291 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9427 -1.7795 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3224 -4.5662 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7465 -4.8658 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2484 -2.9066 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3185 -0.6649 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7880 0.0368 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4112 0.7199 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC
+ OpenBabel08191913473D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9653 -0.0342 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4586 -0.3126 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9319 -1.5800 -1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6619 -1.5800 -1.9245 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6619 -0.3084 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6619 -3.1452 -1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4322 -3.7876 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2540 -3.1722 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NCCN1c1nccs1
+ OpenBabel08191913473D
+
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1
+ OpenBabel08191913473D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
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+ -3.5880 0.7886 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7621 -1.3767 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4814 -3.4551 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3883 -4.8946 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3611 -7.2669 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1087 -9.3385 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0562 -0.0750 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3462 -1.1908 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6247 -1.6675 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8732 -5.1806 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3242 0.1416 -2.0369 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.9797 -6.0853 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2950 -1.1207 -3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5253 -3.1621 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9808 -4.9770 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4116 -6.0504 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 9 1 11 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(=C(C#N)C#N)C#N
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F
+ OpenBabel08191913473D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
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+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C
+ OpenBabel08191913473D
+
+ 39 40 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3
+ OpenBabel08191913473D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0786 0.0272 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6053 1.2748 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1170 1.9311 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6074 1.2393 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0421 1.9012 -2.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7669 3.2477 -3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0484 3.9551 -2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7759 5.2910 4.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1629 1.1414 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8256 0.2001 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4292 2.5046 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1118 5.8508 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCSCCOP(=S)(OCC)OCC
+ OpenBabel08191913473D
+
+ 33 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0626 -0.0740 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9307 1.0964 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7807 -0.6289 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N
+ OpenBabel08191913473D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ -2.4230 -0.9750 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -0.3450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)C(Cl)(Cl)Cl
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9737 0.0851 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4670 1.4983 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2637 2.0663 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C
+ OpenBabel08191913473D
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
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+ 25 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC1c2ccccc2-c2c1cccc2
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9986 -0.0827 0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5086 1.2885 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9198 1.0392 3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2533 2.9500 4.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2560 5.2298 3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9251 5.6127 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 16 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c[nH]cn1
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 2.2350 -0.0550 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7440 -0.0620 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0860 -1.1510 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3800 -0.6310 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2770 0.7350 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0050 1.0880 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5963 0.4549 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5823 0.4473 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5964 -1.0621 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1980 -2.1825 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2458 -1.1699 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1038 1.4142 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 6 1 0 0 0 0
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+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](CN)CC
+ OpenBabel08191913473D
+
+ 28 27 0 0 1 0 0 0 0 0999 V2000
+ -0.5469 6.2210 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3738 5.0778 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 4.2125 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6011 3.6492 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0944 2.8383 -0.2940 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4256 2.8383 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9156 1.6683 -1.0369 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6011 3.4561 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0944 2.6452 -2.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4544 5.8245 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0642 6.8302 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7704 6.8131 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5972 4.4857 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2812 5.4744 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3361 3.4077 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5354 4.8046 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0838 3.0400 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2492 4.4539 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4511 1.8325 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7823 3.7324 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7823 2.7957 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9356 1.6683 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5756 0.8160 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6711 3.4561 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2444 4.4618 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4511 1.6394 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4511 3.0801 -3.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0244 2.6452 -2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 13 1 0 0 0 0
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+ 9 26 1 0 0 0 0
+ 9 27 1 0 0 0 0
+ 9 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1
+ OpenBabel08191913473D
+
+ 33 35 0 0 1 0 0 0 0 0999 V2000
+ -6.0090 6.4624 12.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0495 6.0889 12.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5590 5.3251 10.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7225 4.7005 10.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6011 5.0661 11.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2170 5.9111 12.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0665 3.6327 9.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0121 4.2339 8.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1127 4.0663 7.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8269 4.2224 6.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7488 4.8163 5.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7222 5.0149 6.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8829 4.7618 8.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6542 5.2556 4.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7607 4.0616 3.4674 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -7.8116 2.9832 3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2871 3.8518 2.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7723 7.2093 13.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0168 6.3539 12.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9598 5.2483 10.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6021 4.6886 11.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8976 6.1268 13.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3620 2.8305 9.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0514 3.2602 10.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0904 3.8393 8.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5334 3.8320 5.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7802 5.3725 6.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0909 4.9921 8.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4311 5.9606 4.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7020 5.7118 4.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7602 3.8146 3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8815 1.9310 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8138 3.1105 3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -4.0730 0.0210 -0.0280 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3800 -0.1830 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6430 0.9590 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2160 0.9000 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5130 2.0600 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8810 2.0960 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6680 1.0420 0.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1310 -0.4630 -0.0380 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6030 -1.3130 1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4730 -0.8210 -1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4000 -0.3770 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3910 -1.5300 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7870 -1.4670 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7975 -2.9673 0.1515 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4636 -3.8584 -1.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5041 -3.7255 1.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5014 -2.5296 0.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1350 1.9068 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0150 2.9451 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3412 3.0580 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0858 -2.4868 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6970 -2.0243 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0709 -3.3751 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 17 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1
+ OpenBabel08191913473D
+
+ 37 42 0 0 1 0 0 0 0 0999 V2000
+ 4.6030 -0.0820 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1160 1.2160 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7520 1.4570 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8660 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4030 0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4260 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0830 -1.7980 -0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.4010 -2.0500 -0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3640 -0.9400 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7400 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2948 -2.2580 -1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8270 -0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6980 -1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0460 -1.2630 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5790 0.0220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7560 1.1260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3590 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4880 2.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1410 1.8690 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4137 5.1396 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9879 4.9366 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4509 3.6003 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0251 3.3973 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6596 -0.2507 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7999 2.0389 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3813 2.4607 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3088 -2.2765 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6033 -2.6337 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1256 -2.1571 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3036 -2.4567 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7038 -2.1069 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6408 0.1540 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1751 2.1105 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0740 4.2977 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3277 5.7786 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1112 2.7583 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3648 4.2393 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C1[C@H]2CC[C@@H](C1(C)C)C2
+ OpenBabel08191913473D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ 0.9389 0.0351 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2587 0.9086 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8181 1.9766 -1.7161 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.4915 1.5157 -3.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0473 1.6520 -3.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4622 2.1617 -1.8515 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.1285 0.9805 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7336 1.1761 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6948 -0.3093 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2522 3.1119 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4039 -0.6519 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0089 0.0351 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8440 2.2157 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8311 0.5217 -3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9757 2.1457 -3.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3572 2.3093 -4.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5016 0.7072 -3.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4558 2.5510 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7985 1.2406 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4743 0.3464 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3542 2.0789 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3055 -0.4648 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4157 -1.1299 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7617 -0.2414 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1452 4.0138 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2791 3.5052 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1CC[C@H](C(=O)C1)C(C)C
+ OpenBabel08191913473D
+
+ 29 29 0 0 1 0 0 0 0 0999 V2000
+ -2.5670 1.0900 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2930 0.3420 -0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.3320 -1.1470 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0040 -1.8170 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2040 -1.1220 0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1920 0.3500 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1720 0.9530 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1010 1.0340 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4904 -1.7120 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3865 -2.6652 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3102 -0.4967 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7170 1.0758 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4862 2.1029 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3970 0.6192 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1833 0.3729 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4984 -1.2309 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 -1.6317 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0308 -2.8249 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0269 2.0289 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2808 1.0341 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc2c(c1)nccc2
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9035 0.0059 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3968 1.4373 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3338 1.8065 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7519 2.3945 0.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5971 1.9674 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7496 1.2011 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5672 0.8404 2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2705 1.2452 4.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1118 2.0349 4.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2776 2.3798 3.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7714 2.4862 5.7027 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5554 2.1424 6.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7158 1.3570 6.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0586 0.9119 5.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5468 -0.5401 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5468 -0.4558 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9735 0.0059 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4119 3.3550 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9948 0.8927 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4370 0.2469 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3962 2.9640 3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2904 2.4852 7.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3118 1.1165 7.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9313 0.3054 5.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1
+ OpenBabel08191913473D
+
+ 31 35 0 0 1 0 0 0 0 0999 V2000
+ -0.9547 -0.0652 -1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4653 -0.0652 -1.2589 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.8735 -1.3832 -3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9720 -1.3474 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4699 -2.4721 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7657 -3.7807 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9603 -2.7924 -4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5663 -1.5801 -5.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3063 -0.4065 -4.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4520 -1.7500 -6.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6644 -2.9583 -6.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0616 -4.1620 -6.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4444 0.7759 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6501 1.6837 -3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4493 0.9371 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1814 -2.4318 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3221 -4.6571 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7430 0.4758 -5.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9180 -0.9001 -6.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3033 -3.0677 -7.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2823 -5.1155 -6.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8634 -6.2730 -5.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4168 -6.1057 -3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C
+ OpenBabel08191913473D
+
+ 58 58 0 0 1 0 0 0 0 0999 V2000
+ 0.9737 -0.0561 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4671 -0.3508 -1.4810 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.0349 -2.4145 -3.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7114 -5.7262 -3.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5075 -7.1175 -3.0473 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.6692 -7.5527 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9656 -7.4497 -2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8895 -8.3501 -4.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6786 -9.7888 -3.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1859 -8.2471 -4.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4313 -8.0180 -4.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0529 -0.3508 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5596 1.0111 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5596 1.7836 -3.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2029 3.6477 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2029 4.1915 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6296 3.4402 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1snc2c1cc(Cl)cc2
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0712 -0.0382 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5645 -0.5476 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2070 -7.6096 1.1156 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5797 -2.2416 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1104 -4.8303 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1822 -7.7106 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7984 -6.0632 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cc(Cl)cc(c1)Cl
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ 0.3395 -0.6781 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8617 0.4776 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2396 0.4641 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9714 -0.6771 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2322 -1.8280 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0495 -0.0454 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3280 1.3807 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0414 -0.6778 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3185 -2.7213 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC(=C)Cl
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0225 -0.0924 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3423 0.3690 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1777 0.3690 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8579 0.8304 2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0677 -0.2348 -0.3036 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4875 -0.4554 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0925 -0.0924 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8773 0.7319 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9279 0.8304 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3229 1.1934 3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)S(=O)(=O)OCC1OC1
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C
+ OpenBabel08191913473D
+
+ 94 95 0 0 0 0 0 0 0 0999 V2000
+ 1.0567 -0.0391 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5501 0.5148 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2320 -0.2543 -2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8293 -8.9831 -3.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 42 94 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913473D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9267 -0.0267 0.0625 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2967 -0.0267 0.0625 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.4071 1.4962 6.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7876 -0.2081 6.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8230 1.3161 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 35 1 0 0 0 0
+M CHG 6 1 -1 2 1 10 1 12 -1 20 1 22 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N
+ OpenBabel08191913473D
+
+ 46 49 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -12.5736 0.8720 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4725 1.1505 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8167 0.9745 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2000 0.2037 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1494 -1.2822 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7398 -0.9632 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.0731 -2.4545 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.5145 -2.4176 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.4781 1.8098 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.0298 1.7866 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.5347 0.5846 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.5476 -1.1671 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CS(=O)(=O)OCCCNCCCOS(=O)(=O)C
+ OpenBabel08191913473D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0251 0.0368 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4217 -1.5913 0.4215 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0251 -4.3679 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5116 -2.2920 3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0849 -2.5117 4.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2916 -0.1819 3.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0849 0.3498 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0849 -1.3556 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5983 -1.4081 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5983 -1.9313 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5983 -3.1134 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1nsc2c1cc(cc2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0748 0.0543 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC=C
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0474 -0.0660 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3672 -1.0790 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1528 -1.0790 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8330 -2.0920 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6878 -0.2822 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9030 -2.0920 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2980 -2.8888 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 8 1 10 -1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)NC(CC(=O)C)(C)C
+ OpenBabel08191913473D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC
+ OpenBabel08191913473D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(SCCN(C(C)C)C(C)C)C
+ OpenBabel08191913473D
+
+ 42 41 0 0 0 0 0 0 0 0999 V2000
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+ 16 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(CNC(=O)C(Br)C)ccc1O
+ OpenBabel08191913473D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
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+ 1.2563 7.5573 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6794 5.5386 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2165 3.3319 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8326 0.1957 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 14 2 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CN(C)CSC1=S
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0525 0.0851 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5625 1.4603 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8804 2.6924 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8613 3.8585 0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2121 5.0191 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4011 4.1144 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7709 2.9398 -1.3309 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8006 1.6525 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0689 0.6549 -0.3579 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 -0.3069 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 -0.5239 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1225 0.0851 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1478 2.7910 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8499 2.5823 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4996 5.1189 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1886 4.8790 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2033 5.9041 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3385 5.0101 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1507 4.2315 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-]
+ OpenBabel08191913473D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9981 -0.0283 0.0959 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3681 -0.0283 0.0959 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9812 -1.0894 0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1031 1.2438 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1663 1.3629 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8804 2.5608 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5019 3.6263 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4222 3.4795 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6956 2.2990 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5477 2.1607 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0334 4.6076 1.6595 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0451 4.4932 2.4502 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.2906 3.2329 2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0747 3.2773 2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8000 2.0874 2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1445 0.8725 2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2395 0.8547 2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9892 2.0212 2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4894 1.9703 2.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9362 -0.4384 2.6704 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.2918 -1.4801 2.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3056 -0.4796 2.6647 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.6828 5.5446 3.2504 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.4493 0.5440 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7254 2.6542 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0358 4.5525 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6569 1.9229 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7588 1.3786 2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4094 3.0819 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5839 4.2172 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8693 2.1163 2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6987 -0.0422 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8764 2.4385 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8498 2.4857 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8112 0.9503 2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 19 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+M CHG 6 1 -1 2 1 12 1 20 1 22 -1 23 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl
+ OpenBabel08191913473D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9296 0.0408 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4563 -0.8114 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9630 -2.2247 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7430 -2.2247 0.7370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3696 -3.2929 2.0313 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3696 -2.8115 -0.8352 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9630 -0.3103 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4102 -1.2002 3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7389 -0.7343 4.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6026 0.6166 4.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1972 1.5267 3.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8631 1.0427 2.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9997 1.1850 6.4207 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0637 -0.8114 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7546 0.3951 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1454 0.3972 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8152 -0.8143 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1464 -2.0288 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7523 -2.0139 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5516 -0.8000 1.0730 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9296 0.0408 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5013 -2.2414 3.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0911 -1.4083 5.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1424 2.5724 4.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5274 1.7202 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2174 1.3203 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6884 1.3192 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6860 -2.9526 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2107 -2.9367 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 28 1 0 0 0 0
+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCN(CC=C)N=O
+ OpenBabel08191913473D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9214 0.0618 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2412 0.0938 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2788 0.0938 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7688 1.3124 -1.8358 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6140 1.2100 -3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9565 1.8700 -2.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3629 2.9207 -3.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4258 2.5884 -1.3158 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8345 3.6049 -1.8664 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3864 0.0366 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9914 0.0618 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7762 0.1189 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6355 -0.7659 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6355 0.0664 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1324 1.7020 -3.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7656 0.1789 -3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5821 1.5081 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3080 3.3853 -3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7373 3.2826 -4.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 7 19 1 0 0 0 0
+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(cc1)F
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9508 0.0806 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4775 0.8086 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9841 2.2398 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3105 2.5016 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7678 3.8078 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8719 4.8137 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5576 4.6109 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1019 3.3030 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3232 6.0922 -0.8906 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9508 0.0806 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8341 0.3497 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5925 0.8086 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0039 1.6912 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8055 4.0159 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1162 5.4344 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9420 3.1116 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 6 9 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(Cl)c(cc1Cl)OC
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0990 0.0142 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6256 -1.2842 -0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9687 -1.8727 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2865 -1.7966 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6546 -2.5332 -3.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3034 -2.5082 -3.6846 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7334 -3.2937 -3.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4165 -3.3472 -3.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0635 -2.6460 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5882 -2.7433 -1.7327 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1371 -4.0209 -4.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4872 -3.9664 -5.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7423 0.2906 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7423 0.7163 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1690 0.0142 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0016 -1.1864 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3097 -3.9205 -3.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7472 -2.9542 -5.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1278 -4.3323 -4.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6037 -4.5716 -6.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 12 18 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCN(C)C)C
+ OpenBabel08191913473D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9963 -0.0085 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5063 1.0763 -0.9621 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9637 1.0763 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4703 1.2878 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9804 2.5771 0.9636 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4704 2.7817 2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4896 2.5771 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9963 2.3657 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6397 -0.9471 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6397 0.1403 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0663 -0.0085 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3204 1.8660 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3203 0.1378 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5403 1.2878 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1137 0.4981 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1137 1.9920 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1137 3.7202 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5404 2.7817 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8463 1.7875 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8463 2.4283 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8463 3.5157 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6397 2.5145 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0663 2.3657 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6397 3.1553 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O
+ OpenBabel08191913473D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ -0.0670 1.5350 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.1770 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1770 -0.5480 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8220 0.4020 -0.0130 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1770 -1.9470 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0200 -2.6710 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2050 -1.9380 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 -0.5490 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8270 0.4140 -0.0140 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0273 -4.1892 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6976 -4.7364 -1.1346 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3386 -6.0355 -0.6030 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4673 -7.2613 -0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6868 -6.2860 -1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5267 -5.8061 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7414 -4.7446 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7566 -4.3482 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3453 -2.8349 3.2008 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5492 -5.0190 3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5582 -4.4652 5.4183 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3364 -6.0839 3.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3228 -6.4736 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4345 -7.9777 1.2123 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4654 -7.0327 4.4136 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4859 -4.6010 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4214 -4.2645 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7735 -4.5944 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0236 -4.0773 -1.9458 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2966 -5.6547 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8948 -6.6267 2.9673 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5795 -5.4906 0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9565 1.9918 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1086 -2.4727 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1434 -2.4519 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0969 -3.7458 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2626 -5.6452 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2028 -5.1848 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 32 1 0 0 0 0
+ 31 38 1 0 0 0 0
+ 33 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCC(=O)Nc1ccccc1
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0206 -0.0685 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5306 -0.2567 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0373 0.8757 2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2114 1.6389 2.7737 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4825 1.0879 2.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4378 0.2051 1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4745 -0.2988 2.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4848 -0.9431 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3377 -1.3685 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2559 -0.8871 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2933 -0.1406 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6806 0.8219 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0406 -0.0685 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5394 -0.2567 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8873 -1.1907 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8225 1.8477 2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5083 -0.2089 3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4340 -1.0963 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0280 -2.0531 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1575 -1.0947 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4193 0.1650 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3
+ OpenBabel08191913473D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
+ 1.2663 2.1165 1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5136 0.9125 1.0781 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.6053 0.3147 2.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2772 -0.6059 2.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3071 -1.0685 1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7009 -0.1871 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9586 1.1126 0.7153 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.0601 1.5329 -0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7937 -0.4708 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5369 -1.5954 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1981 -2.5587 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9497 -2.3797 1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4669 -3.4371 2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2474 -4.5845 2.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8017 -5.6558 3.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6015 -6.7407 3.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8613 -6.8280 3.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3462 -5.8388 2.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5598 -4.6956 2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9927 -3.6855 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4872 -7.0675 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7308 -5.9639 1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7207 2.7513 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2371 -1.0087 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3851 1.8582 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6616 0.8361 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0584 0.2222 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3904 -1.7538 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4943 -3.3762 3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8370 -5.6156 4.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2534 -7.5470 4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4623 -7.6946 3.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1074 -7.8475 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1106 -5.1840 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1cccc(c1)C#N
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -3.4020 -1.2860 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4300 -0.6990 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1840 0.0330 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2200 1.4110 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0260 2.1130 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1830 1.4300 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1890 0.0460 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0090 -0.6780 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4560 -0.6780 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4230 -1.2680 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1556 1.9302 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0352 3.1827 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1060 1.9713 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0159 -1.7480 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 9 10 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7641 0.4575 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6595 -0.6380 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4263 -0.7609 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4761 -1.7031 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5429 -2.6451 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7111 -2.5024 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7467 -1.5240 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2416 -0.1947 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2712 -1.6485 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2119 -3.4754 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8127 -3.1622 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0598 -1.4755 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cc[nH]2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9626 -0.0417 -0.0829 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3326 -0.0417 -0.0829 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0676 -1.0260 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6051 -1.2097 -2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2675 -2.0339 -3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4287 -2.6514 -2.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9067 -2.4501 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1986 -1.6361 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1651 -3.1304 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4291 -3.7030 -2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3655 -3.4596 -3.3133 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7146 -0.7047 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8986 -2.1853 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5430 -1.4938 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7779 -3.1730 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3129 -4.2627 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2956 -3.8036 -4.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 18 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C
+ OpenBabel08191913473D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9637 0.0174 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4570 -1.4157 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9636 -2.1330 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4570 -1.4173 2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0630 -1.4173 2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6985 -1.9682 3.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7730 -0.8017 1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9470 -2.1110 3.7726 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7921 -1.3972 4.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2157 -1.9969 5.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1593 0.0582 4.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8693 0.1718 3.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0939 -0.5247 3.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1901 0.1332 2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3746 -0.5933 2.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7391 0.1535 1.5989 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4516 -1.9223 2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3776 -2.5613 3.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2039 -1.8465 3.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8081 -2.6401 4.1474 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9087 -2.8354 2.5021 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0630 -1.4157 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6070 0.5212 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6070 0.5223 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0337 0.0174 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8137 -1.9196 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6070 -3.1418 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0336 -2.1330 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8136 -0.4084 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7730 -0.8017 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7006 -3.0876 3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2676 0.6477 4.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1262 1.1620 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4486 -3.5800 3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4197 -0.9107 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4197 -2.4245 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4197 -0.9118 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0596 0.6088 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4568 0.6203 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1360 0.0378 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4483 -0.5998 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0460 -0.6027 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1207 -1.1850 2.0842 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.5062 -1.7283 2.9956 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4906 -1.1728 2.0935 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -7.6051 0.0856 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C=Nc1cccc(c1C)N=C=O
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2)ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO
+ OpenBabel08191913473D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
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+ 25 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)C(O)(C)C
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7693 -0.6538 -1.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8531 -0.7019 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8215 1.4483 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4176 -0.1829 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5136 -0.1988 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9229 -0.6991 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4991 -1.7116 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4820 1.9514 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4453 1.9521 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8913 1.4510 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO
+ OpenBabel08191913473D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0344 -0.0752 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5611 1.1188 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0677 2.3192 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0677 2.3192 0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0677 2.3192 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0677 2.3192 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0677 2.3192 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0677 2.3192 0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0677 2.3192 0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0344 -0.0752 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9177 1.1736 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5089 1.1188 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0515 0.0568 -0.0642 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4215 0.0568 -0.0642 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0346 0.6119 -0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1565 -0.6087 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3003 0.0103 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1638 -0.8530 2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8074 -2.0215 2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6328 -2.5483 2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7982 -1.8148 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8193 -2.8793 3.9458 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2039 -3.1642 3.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9635 -1.9997 5.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0673 -4.3540 4.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5118 1.0472 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1759 -0.5372 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3596 -3.5463 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8510 -2.2192 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6264 -4.8279 5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 13 18 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(Cc1ccc(c(c1)O)O)(N)C
+ OpenBabel08191913473D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9676 -0.0557 -0.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2576 0.5863 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8930 1.1608 1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2624 0.5863 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7691 1.2708 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2625 0.5227 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7530 1.1719 -2.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4695 0.4556 -3.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6856 -0.9095 -3.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1884 -1.5771 -2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4637 -0.8664 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3645 -2.9290 -2.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4375 -1.5553 -5.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7524 -0.7992 1.0079 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7691 1.3344 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9676 -0.0557 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8391 1.2708 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4124 2.2792 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5818 2.2279 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0753 0.9669 -4.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8372 -1.3854 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7223 -3.4421 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5875 -2.5416 -5.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7724 -0.7992 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4124 -1.3012 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4124 0.8525 3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4124 2.3428 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8391 1.3344 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccccn1
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0183 -0.0972 -0.0147 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7983 -0.0972 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3049 -0.6893 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7868 0.1365 -2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0991 -0.4045 -3.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9230 -1.7716 -3.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4608 -2.5255 -2.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1402 -2.0101 -1.4931 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1549 0.9068 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1549 -0.6844 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9199 1.1823 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4611 0.2122 -4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 -2.2323 -4.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3522 -3.5806 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4
+ OpenBabel08191913473D
+
+ 33 38 0 0 0 0 0 0 0 0999 V2000
+ -3.0720 1.8990 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7920 2.3680 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7110 1.4630 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6160 1.8990 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6560 0.9640 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0030 1.3840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9960 0.4570 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7200 -0.9090 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4420 -1.3780 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3690 -0.4730 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0310 -0.9190 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0030 0.0320 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3510 -0.4040 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3650 0.5410 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6240 -1.8480 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6060 -2.7290 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3170 -2.3410 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1920 -2.7963 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8387 -3.2889 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5887 -4.7072 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8129 -1.8469 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8792 2.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6079 3.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8363 2.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2411 2.4272 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0149 0.7836 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3859 0.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6919 -1.9143 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6302 -2.8387 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0117 -3.4840 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0190 -2.6012 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4084 -5.3949 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8223 -1.4921 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 22 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)/C=C\c1ccccc1
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9678 -0.0841 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4611 -1.1809 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2696 -2.1125 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8283 -1.1635 -2.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6104 -0.1663 -2.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1171 0.9305 -1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0487 2.2509 -2.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8044 3.1412 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2427 2.8687 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2211 1.5536 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6166 0.6048 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6111 -0.2603 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6111 0.8643 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0378 -0.0841 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4716 -1.9356 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8689 -0.1540 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4764 2.5688 -3.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0369 4.1022 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5958 3.6357 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6816 1.2591 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5477 -0.4058 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 13 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0043 0.0576 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4976 1.3454 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0042 2.5338 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9522 2.4418 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3822 3.6942 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7327 4.8313 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7612 4.8384 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3774 3.6766 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7373 3.6991 0.9574 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4359 4.9606 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3996 4.9801 2.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7283 9.9149 0.9149 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.0260 2.8394 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6604 5.5951 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2265 7.5357 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc(n1)C(Cl)(Cl)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.0500 0.0260 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1836 2.1550 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)NC#N
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9538 -0.0886 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2188 1.1446 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0969 1.1446 0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9538 2.3777 0.6370 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4238 2.3777 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4438 -0.9442 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9738 -0.0886 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6069 0.2889 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(C)C
+ OpenBabel08191913473D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+ 0.5743 1.2148 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5510 2.3193 0.5243 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0410 3.3876 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9310 1.3826 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4957 1.2148 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1110 3.3876 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCOc1ccc(cc1)N=O
+ OpenBabel08191913473D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ -3.1032 -1.4549 -4.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCNc1ccc(cc1)C
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1O
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -1.7450 -1.5910 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br
+ OpenBabel08191913473D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
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+ 20 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ 0.6828 0.7318 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6828 0.0237 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1094 -0.0834 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9112 -1.8735 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7079 -4.0337 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9999 -3.4601 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4049 -5.7026 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8695 -8.0589 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4660 -10.3550 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CC(Cl)(Cl)Cl
+ OpenBabel08191913473D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0575 -0.0401 0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3184 -0.0401 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8384 -0.0401 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4318 -1.7151 -0.0316 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4318 0.8866 -1.3278 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4317 0.7083 1.5735 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=CC(=O)c2c1c(O)ccc2
+ OpenBabel08191913473D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0660 -2.4480 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1530 -1.6150 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2520 -2.0630 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2630 -1.1900 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0440 0.2680 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9840 1.0410 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6350 0.7530 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0240 1.6670 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9880 2.5720 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3230 2.1000 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4662 -3.1112 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2659 -1.5614 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6375 -1.5414 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0313 2.0151 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1864 3.6234 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1172 2.8077 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 13 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0790 0.0453 0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3499 0.0453 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0100 1.2218 0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4229 1.2753 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0993 2.5034 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4632 2.5247 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1962 1.3440 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5676 0.1316 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1721 0.0764 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4547 -1.2021 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0420 -1.1880 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3441 -2.4052 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0325 -3.5838 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4233 -3.5982 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1367 -2.4207 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6651 1.4008 0.0506 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.3188 0.3634 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5478 3.4203 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9760 3.4638 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1414 -0.7716 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2741 -2.4095 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4950 -4.5090 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4989 -2.2095 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4702 -0.7864 -2.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7109 -0.6290 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0548 0.3548 -3.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 22 1 24 -1 32 1 34 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1O[C@@H]1C
+ OpenBabel08191913473D
+
+ 13 13 0 0 1 0 0 0 0 0999 V2000
+ -1.5470 -0.8840 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7380 0.1520 0.4860 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0090 1.0790 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7240 0.1530 0.4720 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.3221 -0.8490 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3078 -1.8537 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5887 -0.6890 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4475 0.1938 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4389 0.1853 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5391 -0.4390 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6829 -1.7216 0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1130 -1.1417 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl
+ OpenBabel08191913473D
+
+ 37 37 0 0 1 0 0 0 0 0999 V2000
+ 6.4018 -13.7177 0.3096 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7752 -13.1106 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O
+ OpenBabel08191913473D
+
+ 33 36 0 0 1 0 0 0 0 0999 V2000
+ 1.0195 0.5201 2.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5129 -0.3970 1.3417 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.2405 0.5320 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ncc(c(n1)O)F
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0469 -0.0776 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3369 -1.2970 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7421 -1.3555 -0.9770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4191 -2.4817 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0881 -3.5871 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0197 -3.6010 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7082 -2.4365 0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -4.7920 1.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7922 -4.6984 -0.6864 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0469 -0.0776 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2544 -2.4980 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCSCCC(C(=O)O)N
+ OpenBabel08191913473D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.7006 2.1019 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1ccc(c2N)C
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 7 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1
+ OpenBabel08191913473D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC
+ OpenBabel08191913473D
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 31 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1(OC1(CC)C(O)C)C(=O)N
+ OpenBabel08191913473D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N
+ OpenBabel08191913473D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 85 90 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+ -0.3347 0.9412 3.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4175 -0.3281 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9986 -1.4953 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2420 -1.8815 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9366 -1.1086 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3717 0.0986 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0884 0.4419 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4311 1.6349 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0948 1.8829 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2615 3.9521 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5508 3.6878 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1602 2.4979 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4658 2.1252 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0374 0.9740 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2934 4.6468 -2.1155 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.4498 4.4061 -2.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6934 5.8095 -2.5217 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.5189 -0.6922 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9063 1.7249 2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4926 -2.1100 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6723 -2.8008 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8928 -1.4252 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4899 3.2952 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1933 4.8668 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0151 2.7701 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0176 0.7200 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 21 1 0 0 0 0
+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C
+ OpenBabel08191913473D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9739 -0.0417 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2639 0.0623 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1763 0.0623 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8964 -0.0432 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4164 -0.0432 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0447 0.7066 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4490 0.7188 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1278 -0.0789 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3409 -0.8353 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0253 -0.7698 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5301 -0.0788 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2163 0.6405 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6558 1.4159 1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2566 1.5008 1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9753 2.3868 2.8046 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1030 2.8114 3.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1695 2.2335 2.6024 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2392 3.7841 4.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9739 -0.0417 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7113 0.1406 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3614 -0.1216 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8017 -1.4512 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4372 -1.3545 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0489 -0.6777 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2844 0.6040 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1601 2.3945 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7737 3.3694 5.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7639 4.7089 4.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2759 3.9585 4.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)c1nc2c(o1)cccc2
+ OpenBabel08191913473D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7403 -0.6005 -0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1804 -0.3578 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0851 -1.0988 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3319 1.7342 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4220 -0.9892 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8699 -0.0308 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9245 0.7106 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5894 0.5678 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 1.9107 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1185 -1.7348 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9163 0.1556 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2288 1.4121 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8727 1.2082 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(ON(C(=O)c1ccccc1)OC(=O)C)C
+ OpenBabel08191913473D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0845 -0.0513 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5779 -1.4728 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0512 -1.9894 1.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4212 -1.9894 1.4320 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1562 -1.4982 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4271 -1.4982 0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3962 -0.9902 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7725 -1.4704 -2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1603 -0.7974 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0789 -0.0459 -3.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7203 0.3393 -1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3575 -0.1745 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1062 -2.4473 2.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5262 -2.4473 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1616 -2.0226 1.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2862 -2.9553 3.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9421 -1.4728 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7279 0.5600 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7279 0.3380 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1545 -0.0513 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9345 -2.0841 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4635 -2.2770 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6043 -0.9048 -4.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5137 0.2457 -4.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0680 1.0511 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0137 0.0851 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0277 -2.3658 4.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0277 -3.9778 3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3382 -2.8798 3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2988 -1.0835 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2988 -2.4734 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2988 -0.8615 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1cc(ccc1N)c1ccccc1)C
+ OpenBabel08191913473D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0000 -0.0591 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4933 1.1410 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1696 -0.1897 -2.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8905 -1.3254 -2.2321 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0788 3.4390 -5.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1069 5.5154 -5.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5398 4.7667 -6.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3792 3.6237 -6.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0267 1.1410 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6433 -0.9590 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6433 -0.0041 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8500 2.0409 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1419 3.1778 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3022 0.8692 -5.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5516 -1.2801 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0182 -2.2300 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8064 4.0854 -3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6583 6.3391 -5.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7084 6.5269 -7.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9163 4.9313 -7.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6841 2.8756 -6.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3834 1.1960 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3834 1.9858 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3834 0.2411 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9050 0.0271 -0.0154 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6850 0.0271 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1916 -1.0999 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7954 -2.3497 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0675 -3.4544 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6673 -4.7524 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9505 -5.8075 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6329 -5.6190 -3.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0442 -4.3394 -3.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7604 -3.2495 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1703 -1.9519 -2.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8843 -0.8706 -2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3120 0.4760 -2.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0427 1.5741 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4508 2.8209 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1339 3.0179 -3.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4108 1.9704 -4.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0058 0.6753 -3.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2972 -0.4570 -4.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8864 -1.7500 -4.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1567 -2.8601 -5.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6820 -2.7126 -5.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9764 -4.9304 -5.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 34 1 0 0 0 0
+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C
+ OpenBabel08191913473D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9775 -0.0886 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5041 0.2530 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8472 -0.5536 2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCS
+ OpenBabel08191913473D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9986 0.0869 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4919 -1.0251 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5781 -1.0251 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(Br)(Cl)F
+ OpenBabel08191913473D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9523 0.0851 0.0220 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2823 0.0851 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9357 1.1432 1.5370 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=NCc1ccccc1
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1c2ccccc2c2c1cccc2
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.4394 -3.0904 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C\C#N
+ OpenBabel08191913473D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0145 0.0319 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2
+ OpenBabel08191913473D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C
+ OpenBabel08191913473D
+
+ 51 55 0 0 1 0 0 0 0 0999 V2000
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+ 29 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc2-c3c4c(-c2c1)cccc4ccc3
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9329 0.0711 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4578 -5.6851 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6415 -7.0815 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9889 -5.0969 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1074 -8.9700 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)CCCC(=O)OC
+ OpenBabel08191913473D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9389 -0.0645 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2181 -1.5620 -3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8536 -2.5272 -4.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9281 -0.4837 -2.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3481 -0.4837 -2.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7681 0.9195 -3.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7048 -0.5060 -3.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7048 -1.3460 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7048 0.4009 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)c1ccccc1
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C
+ OpenBabel08191913473D
+
+ 57 60 0 0 0 0 0 0 0 0999 V2000
+ 0.9862 0.0892 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3489 -0.9180 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3862 -1.3775 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 12 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrN1C(=O)CCC1=O
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0406 0.0570 -0.0714 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9506 0.0570 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4
+ OpenBabel08191913473D
+
+ 68 71 0 0 0 0 0 0 0 0999 V2000
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+ 35 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)NO
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9319 -0.0626 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4032 -1.6808 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8269 -2.0454 -2.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7584 -2.4557 -0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5752 0.9231 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6883 0.0533 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3448 -3.2859 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8588 2.5282 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1296 2.5380 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1392 3.7523 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.8843 -1.0465 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9505 1.2020 -0.0577 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6325 4.6221 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1
+ OpenBabel08191913473D
+
+ 20 21 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCS(=O)(=O)O
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+ -0.5075 0.4527 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccccc1S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1ncc2c(c1)nccc2
+ OpenBabel08191913473D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0235 0.0745 0.0624 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1
+ OpenBabel08191913473D
+
+ 41 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9565 0.0383 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7356 -6.7617 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)ccc1c2cc2ccccc2c1
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9390 -0.0339 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(N)C
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913473D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913473D
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+> <Mutagenicity>
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+
+$$$$
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+ 29 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc(c1)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)CC=C2
+ OpenBabel08191913473D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCN=N#N
+ OpenBabel08191913473D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2
+ OpenBabel08191913473D
+
+ 68 73 0 0 0 0 0 0 0 0999 V2000
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+ 46 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C
+ OpenBabel08191913473D
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC(CCCC)(CCC)S
+ OpenBabel08191913473D
+
+ 39 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(c1ccccc1)(F)F
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1N)OC1CCCCC1
+ OpenBabel08191913473D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=Nc1nc2c(n1C)c1ccccc1cc2
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ 17 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC1CC(C)(C)N(C(C1)(C)C)O
+ OpenBabel08191913473D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0357 0.0720 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ON1C(=O)CCC1=O
+ OpenBabel08191913473D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9140 0.0032 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5220 2.8400 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5697 3.5809 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)CC(=O)C
+ OpenBabel08191913473D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ 3.9426 3.3405 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7971 1.4271 -4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3704 0.7593 -3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2903 1.3615 -4.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913473D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0449 0.0573 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5382 1.3895 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1925 1.4246 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8812 2.5948 0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4246 3.7955 -0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4206 3.8362 -1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8442 4.9501 -1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7878 2.5460 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6419 2.3534 -3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2073 1.1453 -4.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5218 0.1162 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5829 0.3549 -1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1713 1.5566 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7555 4.9584 0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1679 6.0590 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6830 6.1073 -1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9316 4.9225 -2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6717 5.0864 -3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4912 7.3631 -3.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8846 7.2845 -2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6882 -0.7336 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6882 -0.0896 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1465 3.0546 -4.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3929 1.0596 -5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7182 -0.8524 -3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9567 -0.4050 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1597 1.6964 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8961 5.9461 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4263 6.9672 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5946 3.9698 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1455 4.2212 -4.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1740 6.2748 -5.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5719 8.1801 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C
+ OpenBabel08191913473D
+
+ 35 36 0 0 1 0 0 0 0 0999 V2000
+ -2.8827 0.0778 -2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6097 0.0896 -2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1030 -0.6183 -1.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 5.2863 -0.4480 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5764 -1.9570 -1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2333 -2.8388 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5027 -2.4298 -3.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7400 -4.2718 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6494 -0.4471 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3396 -0.3485 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3833 -4.7701 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8100 -4.2718 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3833 -4.7823 -2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2c2C=CCc2cc1
+ OpenBabel08191913473D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 3.5010 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6740 2.0640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7320 -0.3820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4610 -1.5730 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7402 -2.9112 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8370 -1.5270 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3869 -3.3838 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5749 -0.2910 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3413 1.8010 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 3.0591 1.3397 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4432 3.7375 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0322 -0.6079 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4124 -0.8011 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1032 -0.1713 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3777 0.4680 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0125 0.5844 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5534 -0.9048 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9325 -1.5067 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1732 -0.1619 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8804 0.8837 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4725 1.1505 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3
+ OpenBabel08191913473D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0765 0.0283 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5698 -1.3453 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(c1ccccc1)CN=N#N
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 11 12 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(Br)C
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9382 -0.0768 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4315 -1.4890 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0848 -2.1268 1.9619 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0885 -1.4890 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5815 0.5690 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5815 0.2714 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0082 -0.0768 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7882 -2.1348 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4452 -1.1408 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4452 -2.4830 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4452 -0.8431 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 4.5876 1.7620 1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 10 1 12 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCn1c(C)ncc1[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 3.5055 1.1664 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N
+ OpenBabel08191913473D
+
+ 38 37 0 0 0 0 0 0 0 0999 V2000
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)N(c1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1cccc2c1cccc2
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+ -0.6110 -2.0523 2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9096 -3.5730 4.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1
+ OpenBabel08191913473D
+
+ 40 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OC[C@H]1CO1
+ OpenBabel08191913473D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ -6.8858 -2.0897 -4.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4095 -0.8183 -4.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3985 1.0542 -3.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2
+ OpenBabel08191913473D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCc1ccc(cc1)c1ccc(cc1)C#N
+ OpenBabel08191913473D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O
+ OpenBabel08191913473D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=CC(C)(C)Nc2c1cccc2
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCC(=O)O
+ OpenBabel08191913473D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
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+ -1.2624 -6.3575 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2624 -4.6416 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4957 -5.5948 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4957 -4.4511 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7158 -6.4878 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2891 -6.2973 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4958 -8.6045 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0691 -7.8418 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2891 -9.0655 3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2891 -7.3497 3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5224 -8.3028 3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5224 -7.1592 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6627 -9.8727 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 43 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C
+ OpenBabel08191913473D
+
+ 45 47 0 0 1 0 0 0 0 0999 V2000
+ 1.0030 0.0827 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4963 1.4804 0.3726 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.7585 0.7244 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7451 0.6268 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8533 1.9461 -2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0186 2.9004 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6486 2.7375 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4817 3.7406 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6542 4.9050 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5712 0.0330 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5707 1.8439 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3613 4.1956 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0139 7.3458 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6762 6.9747 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)c1ccccc1)C
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9983 0.0656 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2244 0.0656 -0.0755 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0000 -3.0283 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3791 -2.9308 -1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0661 -1.8030 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3367 -0.6466 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4749 -3.9486 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9016 -3.8336 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1361 -1.7946 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8358 0.2900 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7611 0.0907 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7611 -1.6247 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O
+ OpenBabel08191913473D
+
+ 71 75 0 0 1 0 0 0 0 0999 V2000
+ -0.2772 3.3236 -4.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 40 71 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F
+ OpenBabel08191913473D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O
+ OpenBabel08191913473D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ -1.6401 1.9858 7.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO
+ OpenBabel08191913473D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1
+ OpenBabel08191913473D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+ 24 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1ccc1c2ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+ 0.4191 -0.2547 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1cccn2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3
+ OpenBabel08191913473D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+ -0.6391 -0.1940 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C
+ OpenBabel08191913473D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 27 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc2-c1cc(ccc2C)C(=C)C
+ OpenBabel08191913473D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1CC[C@H](CC1)C(C)C
+ OpenBabel08191913473D
+
+ 30 30 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C(=O)c2ccccc2-c2c1cccc2
+ OpenBabel08191913473D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ 16 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9967 0.0501 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4901 -1.1742 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2406 -1.0338 1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8452 -2.5205 0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6903 -2.6829 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7701 -1.9466 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6619 -2.0726 -2.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4313 -2.9326 -3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2421 -3.7996 -3.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3437 -3.6790 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2835 -4.4453 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0081 -5.4262 -3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7931 -5.5291 -4.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9842 -4.6651 -4.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8761 -4.7909 -5.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0661 -3.9282 -5.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8450 -4.0270 -6.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3270 -3.0528 -4.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3552 -2.3107 -4.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5875 -5.6705 -6.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4059 -6.5373 -6.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5566 -6.4851 -5.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6401 0.9351 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6401 0.0269 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0667 0.0501 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5052 -3.3421 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0088 -1.2255 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5258 -1.4442 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3711 -4.3606 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8727 -6.0525 -2.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2334 -5.7587 -7.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2273 -7.2412 -6.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2968 -7.1303 -5.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
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+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 31 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 32 1 0 0 0 0
+ 22 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc(cc1C(C)(C)C)c1ccccc1
+ OpenBabel08191913473D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9359 0.0094 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4792 -0.3740 -1.3096 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4345 -0.7058 -2.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2348 -0.1773 -3.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0502 -0.7587 -4.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1432 -1.4601 -4.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3171 -1.8958 -3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4830 -1.4754 -2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7631 -1.8953 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7308 -3.4117 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1343 -1.3893 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7044 -1.3047 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1537 -1.7667 -5.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7955 -0.7164 -6.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5037 -1.0973 -7.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 -2.3367 -7.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2338 -3.3270 -6.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4234 -3.0288 -5.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9359 0.0094 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5236 -0.4294 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5281 0.6001 -3.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7611 -0.6205 -5.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1141 -2.5738 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4761 -3.8274 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9280 -3.7072 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7656 -3.7679 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1570 -0.3218 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3315 -1.6848 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8796 -1.8050 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7271 -0.2373 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7392 -1.6609 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9016 -1.6003 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7590 0.2916 -5.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7743 -0.3275 -7.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5838 -2.5543 -8.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3816 -4.3489 -7.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0060 -3.8208 -5.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 8 2 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=C/c1ccccn1
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0461 0.0730 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3611 1.2106 0.3875 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9545 1.2106 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7145 2.4727 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2682 3.6532 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8909 4.8557 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9568 4.7981 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3526 3.5758 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7471 2.4248 1.6176 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0461 0.0730 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4895 0.3221 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4521 3.6470 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5587 5.7878 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4633 5.6924 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1897 3.5450 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCCCN(COC(=O)C)N=O
+ OpenBabel08191913473D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0658 -0.0448 0.0605 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8458 -0.0448 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3525 1.2897 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8459 2.4093 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3525 2.1945 1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8225 2.1945 1.8495 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5575 3.1891 2.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3739 2.5242 3.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7822 1.6766 4.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5220 1.5131 4.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6561 0.9649 5.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5325 1.2337 1.0819 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7587 1.2337 1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2025 -0.1960 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2025 -0.8329 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4225 1.2897 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9958 1.4409 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2025 3.3487 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7759 2.4093 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9959 2.9827 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9959 1.2551 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1727 3.7787 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8622 3.8245 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3514 0.3295 5.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1911 1.6888 6.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0410 0.3753 6.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 16 1 0 0 0 0
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+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3
+ OpenBabel08191913473D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
+ 1.0255 0.0842 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5521 0.2262 -1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8952 1.3778 -2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2115 1.8025 -2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5974 2.9317 -2.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9496 3.5994 -2.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8576 4.5717 -4.0900 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3261 4.7948 -4.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.6728 3.6218 -3.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3523 3.1992 -3.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0364 2.0805 -2.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2679 1.5770 -2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6924 0.3458 -2.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.6864 0.7074 -1.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2568 -0.6932 -2.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6860 1.8465 -3.6353 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.2379 2.3071 -3.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8357 3.4736 -4.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6916 4.1179 -5.0279 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5538 3.8813 -4.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4416 2.7210 -4.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9616 4.7373 -5.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7590 4.2263 -6.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1971 3.6828 -5.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6688 -0.8380 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6688 0.8995 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0955 0.0842 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9337 1.2572 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4946 5.4142 -3.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0254 5.7463 -3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8449 -0.0618 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3151 1.3910 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5556 -1.5599 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1044 -0.2856 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0869 1.8569 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9727 3.5677 -4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0136 5.1252 -5.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
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+ 21 36 1 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)Oc1cccc2c1cccc2
+ OpenBabel08191913473D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0834 -0.0549 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5934 -1.4208 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2517 -2.0815 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6754 -3.2623 0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5948 -1.4002 1.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4112 -2.0384 2.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1897 -3.3393 3.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0991 -3.9990 4.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2074 -3.3369 4.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4380 -1.9730 4.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5229 -1.3100 3.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7813 0.0555 3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8472 0.7061 3.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7525 0.0677 4.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5217 -1.2578 4.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7267 0.2941 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7267 0.5903 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1534 -0.0549 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8398 -1.9101 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3239 -3.8568 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9211 -5.0118 4.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9188 -3.8608 5.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1265 0.5740 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0021 1.7360 3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5984 0.5916 4.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1921 -1.7499 5.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+Nc1cc(C)c(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9077 0.0325 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1727 -1.2379 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9050 -1.4729 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5736 -2.6135 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7591 -2.8326 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2351 -3.5671 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1674 -3.3999 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5517 -2.2142 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2019 -4.4648 1.9943 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.4391 -5.5097 2.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2624 -4.2898 2.8439 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.0041 -4.8195 0.2213 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3977 0.9140 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9277 0.0325 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2032 -0.7248 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4976 -2.0801 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4328 -2.7734 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1812 -3.7985 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3804 -2.0561 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7935 -4.9493 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7482 -5.5589 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 14 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9499 -0.0598 0.0625 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7299 -0.0598 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2366 -0.7747 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0197 -2.1344 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3061 -2.8375 2.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8361 -2.1771 3.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0632 -0.7841 3.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7624 -0.0755 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9979 1.3161 2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5103 1.9724 3.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8171 1.2886 4.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5934 -0.0992 4.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9013 -0.8406 5.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6623 -2.2337 5.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1536 -2.8900 4.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4304 -0.1614 7.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6688 1.2799 6.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3693 1.9947 5.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6063 3.3738 5.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1206 4.0133 6.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4145 3.3117 7.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1965 1.9688 8.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0866 -0.5654 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0866 0.9490 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6212 -2.6565 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1208 -3.8904 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7705 1.8583 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6835 3.0265 3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8870 -2.7769 6.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9822 -3.9445 4.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6586 -0.6974 7.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3844 3.9248 4.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3002 5.0673 6.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8166 3.8328 8.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4277 1.4409 8.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 33 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 34 1 0 0 0 0
+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9012 -0.0051 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3946 -1.1271 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3361 -0.8595 1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7497 -2.5216 0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5948 -2.8312 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6989 -2.0446 -0.7376 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4683 -2.4510 -1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6769 -1.6570 -2.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5837 -2.0402 -3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6285 -1.3538 -3.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2716 -3.2573 -3.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2569 -3.5262 -2.5463 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1014 -4.1341 -2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2398 -3.8549 -1.3060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7157 -5.2695 -3.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5849 -5.2147 -3.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4461 -6.5030 -4.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5071 -7.2403 -4.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3227 -6.4798 -3.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7485 -8.6455 -4.4635 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.8644 -9.3076 -5.2741 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5446 0.9333 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5446 -0.1538 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9712 -0.0051 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4097 -3.2745 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8863 -0.8403 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2312 -4.1283 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3274 -3.1203 -4.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0365 -3.3802 -4.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0718 -4.3779 -4.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3466 -6.8324 -5.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 22 1 0 0 0 0
+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(C(Br)Br)Br
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9324 -0.0714 0.0183 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8924 -0.0714 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3991 -0.5509 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7458 -2.3682 1.7040 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3591 -0.5509 1.3688 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5457 -1.2703 -1.3878 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2491 0.9207 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0424 0.1036 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2c1ccc1c2cccc1
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0601 -0.0715 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3251 1.0457 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6434 1.5869 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0357 2.6974 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0386 3.2759 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3879 2.7451 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6995 1.6156 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0508 1.0772 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0363 1.6170 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7613 2.7476 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4576 3.3330 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1743 4.4493 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1757 4.9651 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4704 4.3920 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7830 3.3012 2.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5501 -0.8467 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0801 -0.0715 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4269 1.1502 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2302 3.1037 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5541 4.1316 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5232 0.2226 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2746 1.1804 3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9467 4.9008 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7324 5.8148 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2464 4.8119 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0227 2.8690 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O
+ OpenBabel08191913473D
+
+ 46 50 0 0 0 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0180 -0.0020 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3520 1.1660 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.2070 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 -1.1640 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1373 -0.0263 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2043 0.5681 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4674 0.5690 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6181 -0.0546 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5262 -0.6551 2.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2944 -0.6418 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2518 -1.2211 2.6193 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0325 0.1174 2.3849 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6111 0.8583 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6605 1.0770 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8663 1.7931 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6636 2.2109 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5823 1.0834 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9560 1.1620 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6445 0.7584 2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.8837 1.0258 2.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0537 0.0937 3.4081 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8054 -0.2174 3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3109 -0.8571 4.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8992 0.8749 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5542 -0.0011 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9022 -0.8724 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3903 1.1114 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8494 2.0445 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1425 1.3441 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5830 2.0392 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1029 -1.2916 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5783 -2.0447 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8409 -2.0478 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3752 -1.1130 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0699 1.0303 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6422 -1.1264 3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7058 2.3050 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3166 3.1325 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6712 1.9880 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4392 0.0658 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2281 1.2383 -3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4419 1.6979 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6160 -0.1852 4.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 27 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 24 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 26 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nncc2c1cccn2
+ OpenBabel08191913473D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9466 0.0830 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4733 1.3410 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8163 1.7980 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0670 1.6827 2.1554 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4772 2.1873 3.3014 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6491 2.8445 4.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3235 2.9935 3.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0720 2.4345 2.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4009 2.5825 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3117 2.8305 3.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8654 3.5876 4.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5921 3.6593 4.4810 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5900 -0.0919 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5900 -0.6899 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0166 0.0830 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9942 3.2496 5.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7140 2.5137 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3091 2.4440 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5673 4.1197 4.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N
+ OpenBabel08191913473D
+
+ 36 36 0 0 1 0 0 0 0 0999 V2000
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+ 3.0951 4.9205 -4.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0695 3.0698 -5.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0852 4.3878 -6.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
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+ -0.8841 -4.6439 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C
+ OpenBabel08191913473D
+
+ 62 61 0 0 0 0 0 0 0 0999 V2000
+ 1.0740 0.0318 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.0372 -15.5607 -4.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3363 -16.1315 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3260 -17.6970 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9274 -5.8622 -4.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 62 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1n(C)cnc1c1ccccc1
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9503 -0.0250 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1765 -0.0250 0.0831 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6446 2.5112 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9734 -4.1708 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2932 -4.4015 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4334 -2.3667 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c(c1cc2)cccn3
+ OpenBabel08191913473D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 4.0980 -1.2330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1300 -1.8690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3930 -0.9370 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7430 1.4670 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0910 1.2520 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6080 -0.0390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7810 -1.1240 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8636 -3.0703 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5012 2.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8757 3.0331 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3575 2.4651 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7588 2.0880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6682 -0.1832 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1C2SCC=CN2C1=O
+ OpenBabel08191913473D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ -0.5280 1.0940 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4410 1.6910 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5820 -1.5860 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2660 -0.5550 -0.8340 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7210 0.5830 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSCCC=O
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc2c1C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C
+ OpenBabel08191913473D
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 1.0635 0.0504 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2716 -0.7307 1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0276 -1.3790 3.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0807 -1.2648 4.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0418 -0.3611 4.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1881 0.2937 2.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9374 -0.0648 5.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2312 3.0389 7.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCNCCCCCC
+ OpenBabel08191913473D
+
+ 40 39 0 0 0 0 0 0 0 0999 V2000
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+ -1.1487 -6.8710 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3554 -5.7489 -4.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3553 -4.1970 -3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2
+ OpenBabel08191913473D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=C)C=O
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0921 -0.0355 -0.0161 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8721 -0.0355 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c2ccccc2cc2c1cccc2
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C
+ OpenBabel08191913473D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0478 -0.0525 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4855 3.2809 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2592 2.8130 -6.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2592 1.1471 -6.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7247 -0.0522 -6.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3355 0.6662 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3355 2.3320 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3355 1.0425 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC1=C(SCCS1)C#N
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0014 0.0371 -0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2623 0.0371 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7823 0.0371 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4824 1.2096 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8478 1.1757 -0.1030 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5185 0.0125 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8848 -1.1730 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5358 -1.2249 -0.0945 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7486 2.5406 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1398 3.6448 -0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9872 0.0212 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1393 -1.5872 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC(C=O)CBr
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9371 -0.0419 -0.0655 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8971 -0.0419 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4038 0.3533 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1344 -0.4482 1.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4038 -1.4324 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7504 -1.9420 -2.1882 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2538 0.6588 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1453 1.3064 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4738 -1.4324 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)O)N
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 4.4431 -1.0805 3.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8526 0.0148 2.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(o1)C=O
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 2.1940 -0.0630 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7160 -0.1660 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1640 -1.1990 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4770 -0.6250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3120 0.6920 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4472 1.7027 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4629 1.3663 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN(N=O)C
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9279 0.0662 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9338 -0.7947 0.9582 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7338 0.6928 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(C(CO)O)O
+ OpenBabel08191913473D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+ 3.1368 -0.1896 2.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)NN=Nc1ccccc1
+ OpenBabel08191913473D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4562 -0.3211 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6372 4.8724 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1644 7.2345 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cn1)Cl
+ OpenBabel08191913473D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 3.0540 -0.0230 -0.0100 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3180 -0.0320 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7130 -1.2050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3650 0.0200 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6150 1.1860 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7290 1.1420 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0960 0.0020 -0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2760 -2.1148 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1=CC(N(C1(C)C)O)(C)C
+ OpenBabel08191913473D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 13 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CN(CC(C)C)N)C
+ OpenBabel08191913473D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
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+ 9 27 1 0 0 0 0
+ 10 28 1 0 0 0 0
+ 10 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)c2c(n1)cc(c(c2)C)N
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9223 0.0306 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4156 -0.4634 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5184 -1.8105 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1661 -2.2819 2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2676 -3.7658 3.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2786 -1.3973 3.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3836 -0.0356 3.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0353 0.4264 2.3603 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8432 0.8445 4.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9112 0.4301 5.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8112 -0.8922 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6342 -1.8446 5.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8902 -1.3408 7.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0938 1.4192 6.9771 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5657 1.0246 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5657 -0.6157 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9923 0.0306 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8713 -2.4918 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9454 -3.9127 4.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6982 -4.1408 3.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6272 -4.2884 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1401 1.8384 4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7687 -2.8879 5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1001 -0.8838 8.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8334 -1.0492 8.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7929 -2.4052 7.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1692 2.4105 6.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1452 1.1143 7.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-]
+ OpenBabel08191913473D
+
+ 44 47 0 0 1 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2180 -1.1910 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5910 -1.2060 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3470 -0.0150 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6060 1.1960 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2330 1.2040 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8629 -0.0272 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2713 -0.7431 1.4615 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7761 -2.1752 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6072 -2.8944 2.2451 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.9518 -2.3453 2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7970 -0.8740 1.7304 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0524 0.0234 2.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3963 1.1826 2.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8877 0.0931 3.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7549 -0.0182 2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3219 1.1369 2.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7893 0.2565 5.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3297 1.3667 5.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2485 1.5030 7.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9168 2.9338 7.7690 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6150 0.5645 7.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0729 -0.5455 7.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1627 -0.6944 5.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2864 -1.7867 8.1159 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2493 -3.6891 3.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5770 -3.0815 4.4959 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.9047 -2.4738 5.5629 N 0 5 0 0 0 0 0 0 0 0 0 0
+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1003 -2.1467 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1317 2.1279 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2887 2.1378 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2784 -0.5378 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2269 0.9787 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8022 -2.5442 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7285 -2.2618 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4480 -3.8545 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6407 -2.7358 2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6006 -2.7077 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8094 2.1193 5.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5446 0.6824 8.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7409 -1.5558 5.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 22 23 1 0 0 0 0
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+ 24 25 2 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 26 1 0 0 0 0
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+ 26 44 1 0 0 0 0
+ 28 29 2 0 0 0 0
+ 29 30 2 0 0 0 0
+M CHG 2 29 1 30 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 2.9140 -0.0110 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4130 0.0020 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6880 -1.1830 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6840 -1.1770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4120 -0.0060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6980 1.1870 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6880 1.2000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4290 2.4624 0.0010 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.6551 2.4663 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7402 3.6467 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.9080 -0.0110 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2611 -0.5087 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2714 -0.5282 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2794 0.9946 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2091 -2.1175 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2058 -2.1111 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2090 2.1346 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2618 -0.5129 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2641 -0.5203 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2680 0.9966 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=CC(=O)C=C1c1ccccc1
+ OpenBabel08191913473D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -2.6410 -0.0330 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 0.0230 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6780 1.3190 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6530 1.2440 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4190 -0.0230 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6410 0.0330 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6780 -1.3190 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6530 -1.2440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4366 -2.5464 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2694 -3.4352 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8075 -4.7204 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6934 -4.9939 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8621 -4.0459 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2642 -2.8132 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1887 2.2593 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2046 2.1608 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1887 -2.2593 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7779 -3.1736 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4735 -5.5268 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2492 -5.9082 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4685 -4.2671 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4673 -2.0615 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C
+ OpenBabel08191913473D
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 1.0766 0.0615 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3475 0.0615 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1075 -1.0956 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2309 -0.7730 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1010 -1.8654 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7612 -3.1343 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6049 -3.3845 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7677 -2.3601 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0825 1.1806 -0.5882 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9775 2.2236 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3420 1.2561 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2175 3.3808 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4192 2.3958 -2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5214 3.5498 -4.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2952 2.4397 -5.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5334 1.2653 -4.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1355 1.2570 -3.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7970 2.4662 -6.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4571 3.1816 -6.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8021 3.2012 -7.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4234 0.2129 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8336 -2.5833 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4760 4.2905 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4760 3.4575 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8345 3.2089 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9958 2.3575 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6670 4.5306 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1154 4.4611 -4.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7496 2.6642 -6.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4513 3.2199 -8.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9172 4.2036 -7.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5766 0.5386 -7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9258 0.5248 -6.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2826 1.0609 -8.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9897 -0.0717 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4830 -0.2179 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2476 -1.2085 -1.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6833 1.9323 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4807 3.8401 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8560 2.6808 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2683 2.5226 0.0899 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.1228 2.8571 0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5985 1.6915 -0.9479 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6330 -0.8893 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6330 0.8489 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0597 -0.0717 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4982 0.6884 -3.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9791 5.1506 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1219 4.1983 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9828 2.0392 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC
+ OpenBabel08191913473D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0300 0.0667 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5233 -0.0836 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0300 1.0755 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5400 2.3418 1.6366 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3051 3.2291 2.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3636 3.8474 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8810 4.9679 2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6692 5.2217 3.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6533 4.5285 4.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0119 3.5072 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5096 6.2302 4.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3910 7.4276 3.9741 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7849 5.8532 4.5175 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3535 4.7851 5.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 11 1 13 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+OC(=O)c1ccco1
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+ 0.3620 -0.4488 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1580 -0.4488 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9017 0.5967 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2453 0.1700 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2125 -1.1033 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9104 -1.5064 -1.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5551 1.5490 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1211 0.7440 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0736 -1.7049 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)OOC(=O)C
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9995 0.0839 -0.0544 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3695 0.0839 -0.0544 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.0845 -1.3506 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4491 -2.0041 -2.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6045 -1.3506 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9612 -0.3482 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9612 -1.7542 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1N=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
+ OpenBabel08191913473D
+
+ 43 43 0 0 1 0 0 0 0 0999 V2000
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+ -1.3841 -3.1347 1.1102 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -4.4364 -5.7292 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5241 -4.2880 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7938 -2.9617 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4089 -6.1340 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 43 1 0 0 0 0
+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)CC(C)C
+ OpenBabel08191913473D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9164 -0.0537 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6603 -1.1033 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4024 0.2052 5.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4024 1.9083 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4024 0.7186 3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8558 1.2643 5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4291 2.2286 6.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nsc2c1cc(N)cc2
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9446 0.0465 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4713 0.9056 1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8143 0.6498 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0251 0.3332 2.8850 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0020 0.0945 4.1804 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7426 0.2547 4.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0302 0.6186 3.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4112 0.8546 3.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9633 0.7290 4.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4042 0.9681 5.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2184 0.3868 5.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1077 0.1438 5.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5879 0.3929 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5879 -0.9472 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0146 0.0465 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0157 1.1304 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9746 1.2256 4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8335 0.8766 5.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6937 0.3077 6.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6687 -0.1325 6.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(=N)N[N+](=O)[O-])C
+ OpenBabel08191913473D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 7 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1
+ OpenBabel08191913473D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2
+ OpenBabel08191913473D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ 20 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4
+ OpenBabel08191913473D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
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+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1
+ OpenBabel08191913473D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
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+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Br[C@H](CBr)COC(=O)C=C
+ OpenBabel08191913473D
+
+ 18 17 0 0 1 0 0 0 0 0999 V2000
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+ 9 10 2 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913473D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9336 0.0187 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4270 1.3143 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3037 2.0975 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7821 1.6614 2.0685 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6272 0.7555 2.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2862 0.5868 4.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3266 0.0500 4.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3866 -0.5763 4.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6312 -0.4257 3.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7232 0.2022 2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2569 -1.3917 5.3682 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1389 -2.7952 5.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5036 -2.7074 5.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2440 -3.7777 6.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7940 -4.5931 7.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4442 -4.5838 7.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6372 -3.6522 6.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6960 -5.4641 7.7710 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1415 -5.4422 7.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1525 -6.3569 8.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5770 -0.0639 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5770 -0.8107 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0036 0.0187 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4421 2.5308 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3233 0.8394 4.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5427 -0.8021 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.2374 -3.9374 5.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5949 -3.6170 6.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6637 -5.1564 8.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4628 -6.4163 7.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3502 -4.7381 6.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6560 -5.7754 9.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4551 -7.0353 8.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9507 -6.9100 9.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccccc1Cl
+ OpenBabel08191913473D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.5400 -1.9950 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2740 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6760 -1.0520 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4820 0.0690 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9100 1.3170 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5360 1.4950 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2680 0.3460 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9950 0.4770 0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1537 -2.9174 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1205 -2.0251 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5468 -0.0342 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5447 2.1783 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1040 2.4737 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc2ccccc2c2c1cccc2
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9316 -0.0619 0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1966 -0.5086 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6054 -0.0629 2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0976 -0.3859 3.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3346 0.0841 4.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3629 -0.2442 5.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5009 -1.0388 5.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9480 -1.5126 4.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2556 -1.1940 3.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6988 -1.6801 2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9531 -1.3211 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3671 -1.7802 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4804 -2.5626 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2182 -2.9114 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8337 -2.4824 2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4216 0.2480 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9516 -0.0619 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4812 0.5487 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2081 0.6981 4.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0292 0.1151 6.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0328 -1.2822 6.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8244 -2.1250 4.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8111 -1.5174 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7897 -2.9124 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0927 -3.5186 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4007 -2.7621 2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0346 -0.0710 -0.0614 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4046 -0.0710 -0.0614 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1396 0.7176 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7978 2.0142 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6195 2.7809 -2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7626 2.2175 -2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1148 0.8790 -2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3008 0.1141 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6626 -1.2640 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9431 -2.0534 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2736 -3.3663 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3343 -3.9605 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0712 -3.2153 -1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7713 -1.8553 -1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5662 -1.0562 -2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2668 0.2596 -3.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7095 -1.6685 -3.5677 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.3872 -1.0008 -4.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8536 -3.1918 -3.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8994 2.4390 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3955 2.8074 -3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1234 -1.6182 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7178 -3.9374 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5717 -4.9910 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8877 0.8392 -3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 23 1 0 0 0 0
+M CHG 6 1 -1 2 1 18 1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(N=O)CCO
+ OpenBabel08191913473D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0569 0.0488 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5836 -0.7745 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0903 -0.2364 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5603 -0.2364 -2.4501 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2703 -0.9926 -3.4199 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6572 -1.6456 -4.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2953 0.5465 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9281 2.0153 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5320 2.1748 -1.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0569 0.0488 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9403 -1.7736 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4864 -0.7745 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7336 -0.8567 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7336 0.7627 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0368 0.2025 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3473 0.4262 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4631 2.5851 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1866 2.3592 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0320 1.6423 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9692 -0.0717 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2401 -0.0717 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0001 -1.2706 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6216 -1.8552 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6834 -3.1398 -2.1034 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6356 -2.8693 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1467 -1.8552 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8381 -3.6442 -0.3584 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.9751 1.0878 0.5882 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2401 2.2472 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7244 3.5018 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2185 4.5447 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1383 4.4503 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6693 3.1878 2.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1995 2.1033 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4758 5.6388 2.9036 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.9248 6.7560 2.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6432 5.4982 3.6813 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.7747 -1.5507 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5910 -1.5389 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9951 1.0878 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4181 3.6672 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7480 5.4745 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1221 3.0421 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7699 1.1341 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+M CHG 4 8 1 10 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OCCN(C)C
+ OpenBabel08191913473D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0367 0.0168 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3565 -1.0917 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1635 -1.0917 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 -2.1272 0.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8735 0.0654 0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2935 0.0654 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8002 -1.0292 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3102 -2.3332 -0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8002 -3.3918 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8402 -2.3332 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5017 0.8887 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1067 0.0168 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8915 -1.9635 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6502 -0.1132 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6502 1.0145 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8702 -1.0292 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4435 -0.8506 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4435 -3.2132 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4435 -4.3410 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8702 -3.3918 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4835 -2.1546 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4835 -1.5627 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4835 -3.2824 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCNCCCl
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0416 -0.0909 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8216 -0.0909 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3283 0.2673 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8383 1.6026 -1.7579 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3283 1.9490 -3.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8216 0.9264 -4.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0416 0.9265 -4.1038 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1783 0.6289 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3983 0.2673 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9716 -0.4526 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8183 1.6026 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9716 2.9210 -3.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3983 1.9490 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1783 1.1786 -5.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1783 -0.0455 -3.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9230 -0.0170 -0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1939 -0.0170 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9289 -1.0968 -0.7359 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3989 -1.0968 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0479 -0.8224 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4382 -0.7634 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2610 -0.4589 1.8860 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1319 -0.9899 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4195 -1.2975 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0453 -1.3700 -1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2707 -1.5863 -3.3899 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8379 -0.9097 -0.7639 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9539 1.0994 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5867 2.4329 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0923 2.6685 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6687 3.6848 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1696 1.7531 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4189 -1.8460 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5089 -0.6630 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5021 -1.6284 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6954 1.1125 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0059 0.9336 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1217 3.2188 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8452 2.4199 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8136 1.9081 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 17 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3
+ OpenBabel08191913473D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
+ 0.9305 0.0376 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1085 2.5456 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3580 4.1987 2.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0382 4.0471 2.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2269 3.1382 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0373 4.8522 2.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3629 4.7443 2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7095 3.8275 1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7080 3.0144 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3352 5.5416 3.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6820 5.4432 2.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0274 4.5316 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0042 6.4382 4.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7166 6.5599 4.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7179 5.7594 3.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 5.8535 4.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6396 5.1042 3.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9370 6.7366 5.4703 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2714 7.3276 5.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1657 7.0481 6.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3687 7.5475 5.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 -0.6020 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 -0.3181 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0005 0.0376 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8977 1.9650 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3936 3.5449 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2254 3.0192 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9631 3.6372 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2547 2.4017 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1515 2.3916 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4832 4.7759 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7819 3.5362 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0773 4.5958 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7700 7.0396 4.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6441 5.1981 4.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9911 6.5482 5.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5268 7.8971 4.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2677 7.9677 6.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4374 6.1685 6.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1462 7.8072 7.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2067 7.6555 6.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1297 8.4907 5.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(c2c1ccc1c2cccn1)F
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0493 -0.0583 0.0646 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3793 -0.0583 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0640 1.1215 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4536 1.1411 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1685 -0.0226 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0830 -1.2709 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4007 -2.5093 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0686 -3.6813 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4822 -3.7240 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2224 -2.5206 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2595 -3.7825 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5303 -4.9669 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1656 -4.9494 0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5235 2.0449 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9692 2.0786 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3307 -2.5169 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5171 -4.5982 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1854 -1.6570 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3288 -3.8185 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0461 -5.9044 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9253 0.0664 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4520 0.7515 -1.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1729 3.0237 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3500 4.2610 -2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9688 6.1443 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9113 7.9604 -2.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9643 8.3391 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3452 7.1814 -1.4808 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7526 8.8935 -4.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5687 -0.9423 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9953 0.0664 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2209 2.8103 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2905 4.8927 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4986 4.0181 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7547 1.7962 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7590 11.3887 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3626 12.5505 -2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3538 10.4507 -3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0060 9.5883 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0493 11.2269 -5.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3495 9.7966 -6.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1086 8.1878 -5.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913473D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8765 0.0114 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5909 -2.8896 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8049 -5.0401 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2921 -3.7311 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1915 -2.6292 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7690 -1.3310 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4697 -1.1204 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5045 -2.1339 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0840 -3.4279 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3832 0.8966 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1107 -4.3686 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5294 -6.2557 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1354 -5.8743 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1312 -0.1054 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5464 -1.8940 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8014 -4.2205 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 31 1 0 0 0 0
+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1OCCO1
+ OpenBabel08191913473D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 0.0260 1.1550 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1290 0.3090 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7160 -0.9990 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7220 -1.0130 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1440 0.3350 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1240 1.6432 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0339 1.9116 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3081 -1.7938 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7961 -1.1159 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8453 -1.3154 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2982 -1.7091 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C
+ OpenBabel08191913473D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 0.9199 0.0166 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4299 -0.4579 -1.3597 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4152 -1.6584 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1469 -2.6096 -2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 14 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C
+ OpenBabel08191913473D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC(CBr)Br
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3
+ OpenBabel08191913473D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O
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+
+ 50 49 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccnc2c1cccc2
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9332 -0.0403 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3041 2.0363 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9450 -1.3900 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNP(=S)(N1CC1)N1CC1
+ OpenBabel08191913473D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9390 -0.0788 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3310 0.7958 1.0663 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3310 2.5724 1.7324 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5657 -0.6892 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0965 -0.6894 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1110 0.7958 1.0663 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8759 1.5364 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8762 0.0060 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0310 -1.3477 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6311 -0.5869 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6241 -0.7665 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7679 -0.5231 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3
+ OpenBabel08191913473D
+
+ 37 42 0 0 0 0 0 0 0 0999 V2000
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+ 24 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl
+ OpenBabel08191913473D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)nc1c(n2)c(N)ccc1
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ 0.1697 0.8329 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5195 2.1657 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2360 2.9844 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4139 2.4874 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7839 1.0862 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9504 0.2905 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8883 0.5863 2.8532 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6485 1.3622 3.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1174 3.5580 4.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7685 4.9641 4.9092 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2409 3.0349 5.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6269 1.7134 5.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8746 0.8525 4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3947 -0.6263 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.5226 1.3544 5.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2
+ OpenBabel08191913473D
+
+ 87 90 0 0 0 0 0 0 0 0999 V2000
+ 1.0688 0.0583 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1315 -0.0190 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 87 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(CCCO)N=O
+ OpenBabel08191913473D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9278 0.0433 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4211 -1.3309 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9278 -1.6659 1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4211 -0.6266 2.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0489 -0.6266 2.7328 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7839 -0.9242 3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6578 0.2637 4.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6455 0.5337 3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6489 -1.3309 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7778 -2.0625 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5711 -2.6332 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3991 -1.7869 3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0886 -1.1143 4.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1928 0.0471 5.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0426 1.1264 4.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2607 1.3699 3.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1105 0.7503 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8870 -1.3927 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0986 -0.0010 0.0169 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 4.8770 -5.2825 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(Br)Br
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9703 -0.0950 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4637 -1.2144 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4963 -1.2144 0.9046 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6137 0.8445 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCCOC(=O)C=C
+ OpenBabel08191913473D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9448 -0.0395 0.0735 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2615 0.9376 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0166 1.8335 -3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5628 3.1263 -4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9255 0.0146 0.0651 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7055 0.0146 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCCCO
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9158 -0.0485 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4425 0.8980 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8258 -0.1864 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0458 1.9111 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6192 2.1724 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N
+ OpenBabel08191913473D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+ -0.0105 -0.0099 -2.2554 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3105 0.6937 -3.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0744 2.0865 -3.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=S)(OC)Cl
+ OpenBabel08191913473D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9225 0.0565 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4491 -1.1230 -0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0250 -3.2478 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7225 -1.2337 -4.2614 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5658 0.0875 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5658 0.9142 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9925 0.0565 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6927 -3.1367 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8833 -2.6455 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3186 -4.2742 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccc(cc1)Cl)NCOC(=O)C
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9318 -0.0560 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2027 -0.0560 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9627 0.7898 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6245 2.1076 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5394 3.2140 -3.7248 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9377 -0.8740 1.0225 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2027 -1.6920 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5457 -3.0588 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2971 -3.7004 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7676 -3.0512 -0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6643 -5.1635 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7475 2.5420 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8264 0.5505 -2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3648 -0.7851 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9577 -0.8740 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4612 -1.3831 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1507 -1.5664 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7163 -5.2891 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1293 -5.7589 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4058 -5.4724 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 24 1 0 0 0 0
+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0467 -0.0603 0.0647 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 7.5599 2.2293 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc(c1O)C=O
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0650 0.0755 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5916 -0.3946 1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2435 0.0197 3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7443 0.9730 4.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8595 2.2964 4.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4702 2.7036 2.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5890 4.1677 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1404 -1.0065 3.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0426 0.6697 5.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2532 3.0090 4.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2865 4.4873 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ 8.3423 2.5545 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCc1c[nH]c2c1cccc2CC
+ OpenBabel08191913473D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC12OOC2(C)c2c(O1)cccc2
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0767 -0.0633 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5701 -1.4109 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7146 -2.9728 2.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4175 -5.3446 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5438 -7.1988 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1ccccc1N
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0305 0.0950 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4717 -3.8183 -5.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3492 -3.3743 -4.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9326 -2.4882 -3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7918 -2.0747 -2.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6739 -0.0744 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7974 -4.5157 -5.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3648 -3.7109 -4.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4801 -1.4224 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7537 -2.4140 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1
+ OpenBabel08191913473D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9962 -0.0048 -0.0998 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9957 -0.0743 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2666 -0.0743 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0266 -0.8975 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5423 -3.3152 3.4698 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.2566 -3.9979 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7257 -2.5167 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1
+ OpenBabel08191913473D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7654 2.6273 -2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.2706 3.1496 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ICI
+ OpenBabel08191913473D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9170 -0.0065 0.0553 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0670 -0.0065 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O
+ OpenBabel08191913473D
+
+ 47 51 0 0 0 0 0 0 0 0999 V2000
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+ 27 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C
+ OpenBabel08191913473D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl
+ OpenBabel08191913473D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
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+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC(C1=C(Br)C(=O)OC1O)Br
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9295 0.0399 0.0586 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8895 0.0399 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3962 -0.4002 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3666 -1.6379 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7991 -3.1595 -0.6207 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8276 -1.7436 -3.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1949 -2.7890 -3.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7532 -0.2974 -3.6977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8815 0.5263 -2.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2112 0.9704 -2.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5428 1.8467 0.4464 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2462 -0.6366 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2721 1.4046 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8221 0.1805 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 13 1 0 0 0 0
+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cccc(c1C(=O)O)N
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9804 0.0361 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4737 0.4481 1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2570 1.4805 1.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8288 -0.3477 2.4653 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1109 -0.7424 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4851 -1.6382 3.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8012 -2.0403 3.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7675 -1.5622 2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4125 -0.6699 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1033 -0.2553 1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7285 0.7458 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6195 1.1938 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3829 1.1807 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4298 -0.1761 0.9106 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6237 0.7279 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6237 -0.9456 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0504 0.0361 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1275 -0.5933 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7440 -2.0146 4.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0766 -2.7170 4.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7846 -1.8791 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1364 1.8394 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3979 -0.4848 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1675 0.4752 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2
+ OpenBabel08191913473D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9818 0.0885 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5085 -0.0144 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0152 1.1678 -2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4852 1.1678 -2.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2202 1.0699 -3.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4911 1.0699 -3.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4602 0.9686 -4.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4341 1.7673 -4.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0394 2.7610 -3.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7365 1.7333 -6.1056 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.3221 2.5857 -6.2775 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.0563 0.8810 -7.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1442 0.0051 -6.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8484 0.0800 -5.6772 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.9174 -0.7433 -5.4400 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4759 -0.8841 -7.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0788 0.2316 -9.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3630 0.8035 -8.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9818 0.0885 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8652 -0.9243 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5615 -0.0144 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6585 1.0902 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6585 2.0777 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9952 1.2358 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1061 3.7557 -4.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0347 2.5671 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6993 2.6598 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1662 -1.6737 -7.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2288 -1.4904 -9.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9381 0.5748 -10.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6433 1.1524 -8.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M CHG 4 10 1 11 -1 14 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O
+ OpenBabel08191913473D
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 1.0769 0.0093 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5702 -0.3307 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0769 0.7049 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5702 2.0806 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9498 2.0806 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4565 1.7406 3.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1872 2.5679 4.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0893 0.4111 4.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6045 -0.7267 3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7728 -0.7407 2.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0698 -1.8160 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2807 -1.8317 0.9144 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1861 -2.8775 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0105 -2.8508 2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7209 -1.8034 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0062 -3.9573 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3486 -6.2987 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4022 -4.7835 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3108 -4.3044 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5228 -4.9189 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6120 -6.3725 5.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3065 3.0490 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3065 1.3515 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0253 0.3392 4.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5321 0.3480 5.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4511 0.0845 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9188 -1.0649 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4117 -3.7123 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1169 -6.6359 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3575 -4.4868 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2529 -4.3509 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6445 -4.6011 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4781 -4.6222 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2455 -4.5816 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4851 -5.9855 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7486 -4.5766 6.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9629 -6.7959 7.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6326 -10.2788 5.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 34 1 0 0 0 0
+ 34 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C\C=O
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9856 -0.0040 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4789 -0.7477 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3032 -0.1064 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6704 1.3538 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4011 1.9528 2.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6289 1.0045 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6289 -0.4891 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0556 -0.0040 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7374 -1.7756 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6599 -0.6299 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3137 1.8773 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3
+ OpenBabel08191913473D
+
+ 38 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0616 -0.0600 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6216 -0.8467 -2.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2981 2.0113 -5.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0266 1.0403 -4.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3820 -0.2977 -4.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8396 -1.9432 -4.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2186 -2.6930 -5.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5440 -4.0573 -5.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7512 -4.8103 -6.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9099 -4.2122 -7.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8002 -2.8154 -7.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3590 -2.0834 -6.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9771 -0.6339 -5.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2432 0.3201 -6.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9148 1.6406 -6.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1591 2.6374 -7.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8020 3.9260 -7.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2325 4.2776 -6.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0616 -0.0600 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4817 0.8618 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9549 -1.4958 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3794 3.0466 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9181 4.7396 -3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3847 -4.5053 -5.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8395 -5.8765 -6.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3006 -4.7875 -7.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2973 -2.3048 -8.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7042 0.0259 -7.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6250 2.3963 -8.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9993 4.6795 -8.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0241 5.3046 -6.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 37 1 0 0 0 0
+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C/c1ccc(c(c1)O)O
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0638 0.0713 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0859 0.4129 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4688 0.3994 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1743 0.0698 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4738 -0.2432 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0891 -0.2206 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5588 -0.4494 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7385 -0.7672 -3.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0594 -0.2134 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cnc2c(c1)c(F)ccc2
+ OpenBabel08191913473D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0956 0.0165 0.0244 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4256 0.0165 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0696 -1.1329 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3901 -1.2008 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1122 -0.0963 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4653 1.1555 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0749 1.1753 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2093 2.3030 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6173 3.4646 0.3219 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4903 2.2731 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1165 1.0802 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5024 -0.1058 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5052 -2.0418 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5405 2.1023 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0578 3.1798 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0326 1.0504 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0697 -0.9520 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCCC(=O)CCc1ccc(cc1)C(=O)O
+ OpenBabel08191913473D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9163 0.0515 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1773 0.0515 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6973 0.0515 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2040 0.0677 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6973 1.3168 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5232 2.1588 -2.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2029 1.5589 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8101 -0.8915 -2.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2740 0.0677 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8473 -0.8002 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7601 1.6117 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0366 2.4802 -2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5218 0.5876 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5786 -2.0159 -3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9155 -4.1494 -2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1951 -2.1409 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3942 -0.0138 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCl
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0598 0.0582 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5531 -0.2526 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0598 0.8036 2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5531 2.1705 1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2269 2.1705 1.8822 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7031 1.0205 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7031 -0.6852 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5169 -0.2526 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9098 -1.2148 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7031 0.5848 3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9098 2.9140 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNCCO
+ OpenBabel08191913473D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0525 0.0605 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5792 1.1406 0.7312 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8908 1.1406 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3975 -0.1707 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9242 -0.3157 2.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2475 1.9545 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2475 1.2499 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4675 -0.1707 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0408 -0.9846 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0758 -0.3157 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(cc(c1O)OC)C(=O)C
+ OpenBabel08191913473D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9609 0.0381 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4875 -0.7008 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0229 -0.0970 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3329 -0.8230 -3.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8333 -0.1079 -4.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0314 1.2535 -4.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7482 1.9318 -3.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2528 1.2564 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6742 4.0374 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1637 -0.8444 -5.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9848 -2.1003 -5.9246 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7081 -0.0790 -7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6042 -0.4121 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0309 0.0381 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1904 -1.8823 -3.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4068 1.7840 -5.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3779 1.4724 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2670 3.6431 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3632 3.9246 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8990 5.0751 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6284 0.3957 -6.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9988 0.6632 -7.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8805 -0.7572 -7.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2180 -1.1910 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5910 -1.2060 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3470 -0.0150 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6060 1.1960 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3529 2.5199 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4587 3.8578 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 3.9999 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7878 5.9981 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0410 4.8522 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6471 7.4636 0.2505 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1003 -2.1467 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4141 -0.0236 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2887 2.1378 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8097 3.4407 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2550 1.6131 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8146 3.3075 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4721 6.7582 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C[C@@H]1OC1)(Cl)Cl
+ OpenBabel08191913473D
+
+ 13 13 0 0 1 0 0 0 0 0999 V2000
+ 1.0003 -0.0952 0.0308 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7803 -0.0952 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2869 -0.0402 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7803 -1.2529 2.2263 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9658 -2.6945 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6251 -1.9850 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3736 -1.5796 -0.7520 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3569 -0.0402 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OC=C
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9892 -0.0701 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4825 -0.7086 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3522 -2.6482 2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4299 -1.9330 3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6325 0.9368 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6325 -0.6274 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0592 -0.0701 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6107 -3.6602 2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7866 -2.3825 4.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6884 -0.9210 3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
+ OpenBabel08191913473D
+
+ 47 47 0 0 1 0 0 0 0 0999 V2000
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+ -0.5797 -4.0341 0.9274 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.9820 -1.9281 0.6509 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.7469 -1.1497 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7691 -6.2538 1.6773 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -2.3486 -4.9609 0.5073 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.7960 -4.4968 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0595 -3.7880 1.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0665 -5.7194 -0.7786 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.6759 -6.3070 -0.7941 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 22 46 1 0 0 0 0
+ 23 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1
+ OpenBabel08191913473D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9538 0.0574 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4471 1.2609 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9538 1.1890 -2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4471 -0.0865 -2.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1796 -0.0904 -4.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4471 0.1294 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 -1.2880 -4.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2139 -2.4904 -4.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4286 -2.5208 -2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7728 -1.3068 -2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4010 -1.3325 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7241 -2.4570 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4546 -2.4120 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5134 -1.2326 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1892 -1.2063 2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8208 -2.3583 3.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7680 -3.5366 2.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0969 -3.5622 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0687 -4.8257 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7327 -4.9699 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4026 -3.7112 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7611 -3.7839 -2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5971 -0.8405 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6229 1.2609 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8038 2.1588 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5971 2.0362 -2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0238 1.1890 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6229 0.1294 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8038 -0.7178 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9983 -1.2640 -5.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4729 -3.4032 -4.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2295 -0.3032 3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3469 -2.3381 4.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2483 -4.4208 2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8508 -4.7814 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2112 -5.6663 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8003 -5.7816 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9632 -5.1614 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5189 -4.7256 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 23 1 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1N)C
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9841 0.0830 -0.0535 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3541 0.0830 -0.0535 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0891 -0.2120 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7046 -1.2658 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3975 -1.5742 3.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4945 -0.7894 3.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9526 0.2609 2.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1969 0.5585 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6140 1.5902 0.6712 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2011 1.0399 2.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8521 -1.8512 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1053 1.7760 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4264 2.1559 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 0.9282 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9558 2.0747 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6381 0.6715 3.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0799 0.0462 -0.0385 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8599 0.0462 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3699 -2.7329 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0236 -3.4576 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2339 -2.3660 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8047 -2.7294 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8181 -3.9897 2.4640 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8260 -1.8692 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5568 -1.5206 1.9214 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3333 -3.6328 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8786 -2.1909 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5317 -1.5931 -3.0097 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1091 -2.0999 -1.6358 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2166 0.6637 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2166 0.4284 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1945 -1.0260 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C
+ OpenBabel08191913473D
+
+ 37 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0877 0.0416 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4644 1.5480 -0.9399 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0544 1.5101 -2.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8244 1.5101 -2.6083 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4477 3.0566 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4477 0.0037 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4477 1.4701 -4.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3056 1.5480 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8956 0.0842 -1.7413 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2723 0.0442 -3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2723 -1.4222 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7656 0.0842 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0877 3.0945 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7311 -0.8433 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7311 0.0645 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1577 0.0416 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0911 3.0795 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5177 3.0566 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0911 3.9185 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0911 -0.8812 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5177 0.0037 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0911 0.0266 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0911 0.5852 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0911 2.3320 -4.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5177 1.4701 -4.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2023 0.0442 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6289 -0.8407 -3.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6289 0.9062 -4.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6289 -1.3993 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6289 -2.3071 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2023 -1.4222 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1223 0.1071 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1223 0.9462 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1223 -0.8007 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7311 3.1174 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1577 3.0945 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7311 3.9564 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCN(CCCC(=O)O)N=O
+ OpenBabel08191913473D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9404 -0.0613 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4338 -1.3142 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9404 -1.3382 2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4504 -0.1497 2.7896 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3947 -0.3045 3.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2894 0.3427 5.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5048 1.8211 4.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8378 2.4922 4.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2174 3.4416 5.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6679 2.0584 3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7935 1.1480 2.3261 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3848 2.1393 2.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5838 0.8038 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5838 -0.0445 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0104 -0.0613 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6362 -1.3142 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7904 -2.1793 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5838 -2.2201 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0104 -1.3382 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3398 0.1679 3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5463 -1.3452 4.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3258 0.2300 6.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2345 -0.1298 5.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9863 2.2766 5.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1199 1.9338 4.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5512 2.4999 3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 26 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C
+ OpenBabel08191913473D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0500 0.0592 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5766 -1.0059 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8811 -0.6361 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2906 0.2541 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3129 0.9063 2.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8593 0.2119 3.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1506 -1.0772 2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5551 -1.2756 2.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7448 0.6699 3.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5086 1.7906 4.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3576 2.5727 4.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5191 2.2180 3.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4903 3.1203 2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7591 4.2598 3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7725 5.1704 3.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0273 6.2495 4.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3087 6.4865 5.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3086 5.6579 5.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9756 4.5327 4.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0822 3.6908 5.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4959 2.2086 5.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0500 0.0592 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8375 -1.9603 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5851 -1.0873 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3301 0.4947 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6447 0.1192 4.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0364 2.9452 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3396 5.0132 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7996 6.9330 3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5492 7.3415 5.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7758 5.8584 6.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6804 3.9029 6.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8807 3.1809 5.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0001 2.2333 6.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3018 1.5058 5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCO
+ OpenBabel08191913473D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0776 -0.0545 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5709 1.3723 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0775 2.2017 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5709 1.6044 -2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8491 1.6044 -2.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7209 -0.4750 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7209 -0.6383 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1476 -0.0545 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4991 1.3723 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9276 1.7929 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7209 3.2061 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1475 2.2018 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9275 2.1882 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9275 0.6000 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1825 1.0587 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ICCc1ccccc1
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0778 0.0628 0.0012 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2278 0.0628 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7345 0.9764 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2278 0.4770 2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8499 1.3803 3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7514 -0.4659 4.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0696 -1.3083 3.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5845 -0.9318 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5845 0.4144 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8045 0.9764 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3778 1.9711 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6161 2.4034 3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8049 1.5040 5.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4767 -0.8346 5.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1713 -2.3566 4.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4377 -1.5122 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)O/N=C(\SC)/C)C
+ OpenBabel08191913473D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9482 -0.0659 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1743 -0.0659 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8843 0.8510 0.8740 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1493 1.8002 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7848 2.6208 2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0443 2.6848 2.5130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2713 2.6848 2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1763 1.5161 1.4685 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0001 0.4903 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0313 3.6663 3.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3543 0.8510 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3850 1.1148 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3850 -0.0496 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5351 -0.2006 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7728 3.5025 4.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7728 4.6669 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0833 3.5205 3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7110 -0.1073 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7110 1.0571 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7110 1.6032 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl
+ OpenBabel08191913473D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
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+ 5.1172 -0.0891 -0.1404 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8923 -3.2236 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9462 -3.9687 -2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2256 -3.5666 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5059 -2.3969 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7036 -5.2450 -2.8941 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 8.9501 -0.0584 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.1020 -0.7462 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 42 1 0 0 0 0
+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -0.2070 1.5460 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4280 -0.1630 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5460 -1.0020 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2550 -2.4939 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6720 -4.7170 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3251 -5.2300 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0380 -4.3771 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7063 -3.0287 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5379 -1.9764 -1.9134 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2350 -5.0367 -1.7856 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6453 -6.8977 0.1650 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2090 -0.4400 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0410 -0.7120 -0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCSCN1C=CN(C1)C
+ OpenBabel08191913473D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0915 0.0074 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8552 -3.9885 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3652 -3.4467 0.8254 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2005 -4.1902 2.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2107 -3.3694 3.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3839 -1.9395 2.6853 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0609 -1.9705 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7730 -0.7771 3.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0899 -5.2513 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1097 -3.6690 4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6143 -1.2618 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0354 -1.7281 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7383 -0.9484 3.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0566 -0.6315 4.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1C2C1c1cccc3c1-c1c2cccc1C1C3O1
+ OpenBabel08191913473D
+
+ 28 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9637 0.0733 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3837 0.0733 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8817 0.5623 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=S1(=O)CC=CC1
+ OpenBabel08191913473D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCC=C
+ OpenBabel08191913473D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
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+ -0.9813 2.4964 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4880 3.7204 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9813 4.9779 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5313 1.2053 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5580 3.7204 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1313 3.6967 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5087 6.7704 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9173 5.7136 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC1CO1
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0122 -0.0405 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7795 -0.1004 -3.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7797 -1.5928 -3.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8622 -1.4550 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8622 -1.7160 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0146 -1.3245 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5360 0.6374 -3.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2444 0.5893 -4.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+S=P(N1CC1)(N1CC1)N1CC1
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ 4.1497 -1.5629 3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8587 -1.2658 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1420 1.5567 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2857 1.3350 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1c(F)c(F)c(c(c1F)Cl)F
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9863 -0.0861 0.0489 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNP(=O)(N(C)C)N(C)C
+ OpenBabel08191913473D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+ -1.9194 -0.1336 2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1398 -2.7012 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5664 -1.7268 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1398 -1.0134 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1398 -3.3225 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1398 -2.0870 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5664 -2.3481 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br
+ OpenBabel08191913473D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+ 1.2560 -0.6080 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2630 0.5850 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3
+ OpenBabel08191913473D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC#N
+ OpenBabel08191913473D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0455 -0.0855 -0.0247 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8255 -0.0855 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCN(c1ccccn1)Cc1cccs1)C
+ OpenBabel08191913473D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccccc2c2c1cccc2
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c2c1c(O)c1ccccc1c2O)O
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O
+ OpenBabel08191913473D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
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+ 16 17 1 0 0 0 0
+ 16 40 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9503 0.0751 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2403 -1.1529 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8758 -2.2520 -0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2797 -1.1529 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9591 -2.0505 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3382 -2.1587 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0252 -1.2738 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2958 -0.3708 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9311 -0.2924 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9815 0.5292 -1.8724 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.1991 0.4668 -2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2602 1.4377 -2.6013 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9503 0.0751 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4842 -2.6112 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8607 -3.0173 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0952 -1.2639 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3882 0.4689 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 12 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1N)C(F)(F)F
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ -2.0200 0.4300 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2860 0.2980 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4740 1.4340 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8830 1.3770 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4580 0.1000 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6930 -1.0380 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2850 -0.9590 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4670 -2.1270 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9722 -0.0280 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4912 0.5535 -1.0278 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4422 0.5654 1.1434 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3081 -1.3148 0.0645 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0109 2.3876 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4820 2.2636 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1694 -1.9961 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4858 -2.0776 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0004 -3.0340 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cnc2c(c1)C1OC1CC2
+ OpenBabel08191913473D
+
+ 20 22 0 0 0 0 0 0 0 0999 V2000
+ -2.5760 -0.9610 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7090 0.4160 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6280 1.1660 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3980 0.5570 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2660 -0.8000 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3370 -1.5740 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3130 -1.5560 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3370 -0.8330 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7830 0.5580 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7050 1.6160 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7770 1.4110 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4172 -1.5421 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6538 0.8901 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2182 -2.6259 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2019 -2.3992 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6820 1.1348 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1773 2.5708 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1266 1.5697 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4268 2.3582 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3098 0.9190 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOC(=O)/C=C\C(=O)OCCCC
+ OpenBabel08191913473D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9450 -0.0631 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4383 1.3678 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9450 2.1503 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4383 1.5017 -2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9817 1.5017 -2.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6917 0.8303 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0563 0.2294 -0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2117 0.8303 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8919 1.4735 -2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1319 2.1922 -3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7674 2.7932 -4.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7119 2.1922 -3.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0019 2.8637 -4.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3691 2.2591 -5.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8635 2.4107 -6.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2307 3.8857 -6.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 -0.5197 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 -0.6139 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6317 1.3678 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7949 2.0525 -3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7950 0.4944 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7467 0.3244 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9619 1.4735 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2604 3.9019 -4.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0501 2.7569 -4.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8341 2.7650 -6.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1106 1.2208 -5.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1220 1.9851 -6.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3985 1.9048 -5.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6957 4.3916 -6.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2827 3.9924 -6.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9722 4.3113 -5.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(CCCC(=O)O)N=O
+ OpenBabel08191913473D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9658 0.0754 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4591 1.0576 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9658 2.4524 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4591 2.8650 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0109 2.8650 -0.7139 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7459 4.1041 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6198 3.8976 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6075 2.7732 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4814 3.1363 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7416 3.2226 -0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8897 3.3793 0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7209 1.6681 -0.4317 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6109 1.0576 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8158 0.7672 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6091 3.1439 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0358 2.4524 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8158 3.8469 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3610 4.3598 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0506 4.8957 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1548 4.7995 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0046 3.6420 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2227 2.6278 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0725 1.8712 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4646 3.6182 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 29 1 0 0 0 0
+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ -0.4670 -2.1270 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2850 -0.9590 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6930 -1.0380 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4580 0.1000 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8830 1.3770 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4740 1.4340 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2860 0.2980 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0200 0.4300 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7339 2.6365 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4328 3.4420 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1576 3.9388 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8682 4.5074 -2.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4472 4.9741 -3.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8631 4.6335 -3.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1278 4.1671 -3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4122 3.5750 -2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3807 4.3199 -4.6685 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5454 5.2187 -4.9902 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4858 -2.0776 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0004 -3.0340 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1694 -1.9961 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5239 0.0099 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0109 2.3876 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6640 5.3896 -3.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3998 3.2041 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCC2(CO1)CO2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ -2.0700 0.0000 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 -1.2140 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0140 -1.2900 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7680 -0.0000 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0140 1.2900 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 1.2140 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7700 -0.0000 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0285 0.0000 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1726 0.0000 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1762 -1.1852 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9424 -2.0744 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1841 -1.4029 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5461 -2.1304 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1841 1.4029 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5461 2.1304 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9370 0.6176 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C
+ OpenBabel08191913473D
+
+ 37 40 0 0 1 0 0 0 0 0999 V2000
+ 1.0488 -0.0404 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5755 -0.4247 -1.3598 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.8494 1.8498 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1458 0.7579 -2.0081 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 2.0488 -0.0404 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8934 1.1302 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N
+ OpenBabel08191913473D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC([N+](=O)[O-])(C)C
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 3 1 5 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCC=C
+ OpenBabel08191913473D
+
+ 33 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC[C@H](C[C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](C[C@@H](CCCC[C@@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
+ OpenBabel08191913473D
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+109108 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C
+ OpenBabel08191913473D
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+ 27 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(CBr)(CBr)CBr
+ OpenBabel08191913473D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0611 -0.0749 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5877 -1.0540 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3722 -3.4725 1.4972 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3722 -2.7470 -0.8765 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0715 0.0245 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2546 1.2818 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7827 0.0917 2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5429 0.1300 3.3476 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8426 1.2604 3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5650 -0.8453 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4678 1.2226 4.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6324 3.3644 4.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4261 5.1731 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0127 4.9875 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1ncc2c(c1)ccnc2
+ OpenBabel08191913473D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9980 -0.0730 0.0683 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3680 -0.0730 0.0683 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.3319 1.1391 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8375 2.0810 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6352 -3.3540 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8307 -3.1906 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)N=O
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9307 0.0684 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4574 -1.2250 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8004 -1.7948 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2432 -2.2877 -2.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5741 0.3302 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5741 0.7813 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0007 0.0684 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2721 -2.1572 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5328 -3.6251 -4.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC
+ OpenBabel08191913473D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0454 -0.0802 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6536 -3.7372 3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8230 -4.2921 2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4590 -4.1580 8.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCCCCC#N
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9426 0.0148 -0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2035 0.0148 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7235 0.0148 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2302 -1.3399 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7235 -2.4220 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2302 -2.1494 -1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7502 -2.1494 -1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8735 -1.5319 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0802 -3.3757 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6535 -2.4220 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8736 -2.9111 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8735 -1.1957 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0769 0.0487 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6036 1.3741 -0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9466 2.3900 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4914 3.5268 2.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0982 3.6357 2.8648 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4262 4.2734 2.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0923 3.1203 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6832 2.8475 0.7392 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1236 5.0136 2.9444 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7957 5.4216 3.9962 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7202 -0.5739 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7202 -0.3274 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1469 0.0487 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9419 0.0575 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5176 -1.3537 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9095 -0.0426 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4362 -0.6360 1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7792 -1.9783 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2040 -2.8075 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2967 -3.9876 2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0052 -1.5563 0.6612 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.9795 -0.0426 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2476 -2.5766 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3515 -4.5239 3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4422 -3.9205 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 9 1 11 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0228 -0.0970 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1167 1.7287 2.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4448 1.9122 2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4040 2.2811 3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0804 2.4771 4.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7692 2.3028 5.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3837 2.5010 6.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8979 1.9452 6.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3684 2.5153 8.3662 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.7163 1.7659 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4155 2.4181 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8396 2.7631 5.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-]
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9858 -0.0819 -0.0556 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 6.0726 -2.0549 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 7 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C
+ OpenBabel08191913473D
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0467 0.0325 -0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC[C@@H]1OC1)C
+ OpenBabel08191913473D
+
+ 20 20 0 0 1 0 0 0 0 0999 V2000
+ 1.0655 0.0410 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3179 0.9820 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3179 0.2246 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3179 -0.7603 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1Cl
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.5700 2.2900 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2820 1.0120 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4710 -0.0730 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8900 -1.3470 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4890 -1.4300 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5371 0.0176 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4951 -2.2294 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0103 -2.3868 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1OC2=CCO[C@H](C2=C1)O
+ OpenBabel08191913473D
+
+ 17 18 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C=Nc1ccc(cc1)N=C=O
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC
+ OpenBabel08191913473D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOCCOCCOCCCC
+ OpenBabel08191913473D
+
+ 41 40 0 0 0 0 0 0 0 0999 V2000
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+ 15 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=Cc1ccccn1
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0531 -0.0498 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3729 0.2751 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1471 0.2751 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8107 0.8621 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8677 0.2559 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1285 -0.2842 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7921 -0.2954 -2.2305 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2597 1.3217 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7495 1.2853 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9367 0.2181 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6515 -0.7184 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCOC(=O)C(=C)C)C
+ OpenBabel08191913473D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+ 0.5621 0.2761 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9888 -0.6938 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5621 -1.4189 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl
+ OpenBabel08191913473D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc2c1C1(C)OOC1(O2)C
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9456 0.0522 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9616 -4.8536 3.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6030 -4.5394 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0124 -0.0515 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3431 -2.5140 -2.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c3c1ccc1c3c(C2)ccc1
+ OpenBabel08191913473D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.1272 1.9751 -3.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N
+ OpenBabel08191913473D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9193 -0.0272 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6449 2.2580 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2327 4.5996 -4.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4939 4.7057 -3.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9557 4.1182 -6.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6190 5.0904 -6.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6135 0.0673 -6.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ -0.1163 3.8039 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7583 2.6584 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4019 1.3909 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7821 2.7950 -3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1307 4.0703 -3.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4657 5.2507 -2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4791 5.1332 -1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1462 7.9265 -4.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6054 3.3629 -4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8985 8.0398 -5.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7770 10.0119 -4.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C
+ OpenBabel08191913473D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0330 0.0159 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9270 0.1743 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4336 1.3254 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4753 4.7214 -1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3933 3.3672 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.1112 2.9046 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2894 2.5707 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9138 2.8195 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0288 2.5709 0.9100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4856 2.1026 2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8663 1.7663 2.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7762 1.9934 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1251 1.6464 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6660 0.8933 3.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6764 -0.9096 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2836 0.2895 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2836 -0.7513 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5036 1.3254 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0770 1.2101 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.5878 0.8690 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0098 0.4794 4.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6664 1.0022 4.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ 5.8617 -0.6398 -2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 2.1370 -0.0110 -0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7800 -0.0010 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2340 1.1920 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9460 0.0020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2590 -1.1770 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1270 -1.1860 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9955 -2.4491 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4655 -2.4472 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1022 -3.5470 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2239 -1.1299 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8959 -0.0582 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9557 1.2734 -0.5598 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8396 0.3727 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3305 -0.8761 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0095 0.8924 1.3321 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -7.4082 2.0314 1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6544 0.1042 2.2485 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7056 2.1035 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7604 2.1235 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0160 0.0082 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6682 -2.1090 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4866 -3.3330 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0851 -0.0524 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7329 -1.5873 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Br/C(=C\c1ccccc1)/[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0649 -0.0753 -0.0106 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0249 -0.0753 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2266 5.6342 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1422 5.7302 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5179 3.7196 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(Cl)C
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9670 -0.0674 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4604 -0.5336 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0537 0.5676 2.5553 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0596 -0.5336 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6104 0.9229 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6104 -0.7294 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0370 -0.0674 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8170 -1.5239 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4163 -1.1956 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4163 -0.8619 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4163 0.4566 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCO
+ OpenBabel08191913473D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9580 -0.0894 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4513 -0.5749 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9246 0.2893 2.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6013 0.9034 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6013 -0.7406 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0280 -0.0894 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6187 -0.5749 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8080 -1.5677 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+ -0.2860 0.7060 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3430 -0.6890 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5700 -1.3290 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7550 -0.5930 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6790 0.7880 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4500 1.4410 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4379 -1.4871 0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7087 -0.7724 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7440 -0.9770 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1806 1.0591 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6099 -2.3982 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7009 -1.0838 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5810 1.3633 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4108 2.5081 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8734 -0.8389 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C[C@@H](C(=O)O)C
+ OpenBabel08191913473D
+
+ 17 16 0 0 1 0 0 0 0 0999 V2000
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+ 0.3706 1.2438 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1494 1.2438 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6560 0.8347 -1.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.1494 -0.5593 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9753 -1.4990 -1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5060 0.5505 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5060 2.2251 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2994 1.5280 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5327 1.8160 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5327 0.5467 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5327 0.1414 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 9 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H]1SCCN1N=O
+ OpenBabel08191913473D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ -0.7902 1.3269 -3.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5221 1.8291 -3.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0889 1.4199 -1.8653 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.8569 2.9496 -0.9517 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7172 2.2115 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7161 1.1883 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4162 0.9716 -1.5372 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3203 0.3946 -2.4679 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9863 0.2513 -3.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7786 0.3289 -3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1764 1.4333 -3.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5096 2.8970 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7322 0.4871 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0187 1.7321 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2376 2.9691 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6369 0.2684 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7132 1.5612 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 3 7 1 0 0 0 0
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+ 5 14 1 0 0 0 0
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+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNC(=O)C(O)C
+ OpenBabel08191913473D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0574 -0.0662 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5840 -0.9694 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0907 -0.5366 -2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5607 -0.5366 -2.3062 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2957 -1.3954 -3.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5666 -1.3954 -3.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5357 -2.2835 -4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7193 -3.1901 -3.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6618 -1.4217 -5.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0574 -0.0662 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9407 -1.9545 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4860 -0.9694 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7340 -1.2172 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7340 0.4486 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0707 0.0593 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2310 -2.8321 -4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2942 -3.7571 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2770 -0.7385 -5.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1268 -2.0468 -5.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9665 -0.8730 -4.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2c(c3c1cccc3)ccc1c2cccc1
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9202 -0.0558 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4135 -1.2784 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3417 -1.1976 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6722 -2.3401 -2.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2159 -3.6087 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6030 -3.7021 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9038 -2.5195 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6870 -2.6008 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1457 -3.8136 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8474 -4.9757 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0878 -4.9294 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5377 -4.7586 -2.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2970 -4.6909 -4.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7949 -3.4039 -4.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4910 -2.2311 -3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9709 -0.9971 -4.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7323 -0.9399 -5.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0378 -2.0936 -6.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5834 -3.3122 -5.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5635 -0.0812 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5635 0.8303 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9902 -0.0558 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6966 -0.2409 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9226 -1.7153 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7435 -3.8727 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2178 -5.9164 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8646 -5.8292 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1780 -5.7101 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5300 -5.5850 -4.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7426 -0.1024 -3.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0989 0.0052 -5.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6370 -2.0244 -6.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8282 -4.1933 -6.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 17 31 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913473D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0617 0.0730 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3326 0.0730 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0676 -1.1379 -0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5376 -1.1379 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0443 -2.2024 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5376 -0.3721 -2.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9784 -0.5233 -3.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8151 0.7429 -4.5677 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3541 1.7049 -3.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7938 1.0298 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4238 1.7360 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2101 3.7315 -2.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5546 3.0699 -3.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0926 1.3251 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7496 2.3912 -0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5933 3.3356 -2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8193 3.1824 -3.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4949 4.4835 -4.8113 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9158 0.9443 -3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6726 1.1104 -2.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8980 -0.1675 -1.6115 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7316 1.8121 -6.2462 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5576 -1.9782 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8943 -0.1783 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0346 -2.8393 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1143 -1.4366 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6876 -2.3961 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3905 0.9189 -5.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7433 1.2335 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1192 3.6136 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3959 4.7815 -2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2199 3.5898 -4.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8341 1.5893 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1446 1.1392 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8681 4.2376 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6710 0.0282 -4.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 25 43 1 0 0 0 0
+ 26 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O
+ OpenBabel08191913473D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0659 -0.0704 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5926 1.0939 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3312 1.6901 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4512 2.5637 -2.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2762 3.1824 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3307 2.1665 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8269 2.1362 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0793 3.1247 2.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2611 3.1147 2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4926 4.0741 3.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5596 5.1179 3.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3735 5.1551 3.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1329 4.1567 2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0543 4.1946 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9872 5.2319 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5761 6.1832 3.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3172 7.1670 4.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8460 7.1205 5.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7789 6.1180 4.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9627 6.1028 5.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0659 -0.0704 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2781 0.7122 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6510 0.8990 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1599 3.2978 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4234 2.4637 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3604 3.7309 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5378 1.3515 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9814 2.3367 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3925 4.0441 4.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8888 5.2583 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4775 6.9725 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0208 7.9576 4.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0282 7.8788 5.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6388 5.3773 5.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c(C)c2nccnc2c2c1n(C)c(n2)N
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0345 -0.0136 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5278 1.2922 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3333 1.3239 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9331 0.0312 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6993 2.6058 -2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5963 2.6845 -3.3794 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9030 3.9148 -3.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3354 5.0750 -3.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4495 5.0199 -2.3571 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1210 3.7870 -1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8145 3.6698 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1052 2.4294 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9933 2.5633 0.8729 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5394 1.4561 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2943 3.8809 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5289 4.6220 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2079 4.4486 2.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6778 -0.8332 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6778 -0.1132 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1045 -0.0136 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1493 -0.6118 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4777 -0.4553 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5944 0.2509 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5859 3.9761 -4.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5883 6.0214 -3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6049 1.4387 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2765 1.5938 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3591 5.4566 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6908 3.8345 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCCOCCOCCOC(=O)C
+ OpenBabel08191913473D
+
+ 34 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9311 -0.0461 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4244 1.1021 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3062 0.8647 -1.8140 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C
+ OpenBabel08191913473D
+
+ 54 53 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1O)C(C)(C)C
+ OpenBabel08191913473D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)cccc2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCC(=O)OCC
+ OpenBabel08191913473D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C)C
+ OpenBabel08191913473D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N
+ OpenBabel08191913473D
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+M CHG 4 13 1 15 -1 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9263 -0.0673 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4196 0.5014 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3110 -0.2085 -2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5189 4.5202 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC
+ OpenBabel08191913473D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0357 -0.0117 -0.0927 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3
+ OpenBabel08191913473D
+
+ 38 43 0 0 0 0 0 0 0 0999 V2000
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COS(=O)(=O)C(F)(F)F
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9436 -0.0538 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5869 -0.6084 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNC(=O)c1ccncc1
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0993 0.0090 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2
+ OpenBabel08191913473D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9201 0.0526 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl
+ OpenBabel08191913473D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0853 0.0518 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6120 1.3189 0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6635 3.6209 4.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7458 3.2644 3.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3005 2.8035 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3860 2.9418 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1660 3.8967 1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0995 1.0759 8.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2123 4.8784 8.8244 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7286 -0.1435 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7286 -0.7076 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1553 0.0518 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2863 2.5791 4.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9746 2.3127 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5600 2.3587 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0710 4.2376 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6982 0.3286 8.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(n1)c1ccc3c(c1cc2)cccn3
+ OpenBabel08191913473D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.5012 2.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3575 2.4651 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7588 2.0880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6682 -0.1832 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 72 76 0 0 0 0 0 0 0 0999 V2000
+ 0.9609 0.0831 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 51 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](C(=O)NCC(=O)O)S
+ OpenBabel08191913473D
+
+ 19 18 0 0 1 0 0 0 0 0999 V2000
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+ -1.1925 -1.4074 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8343 -1.8177 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3380 1.2801 0.3964 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4349 -2.1263 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5606 -0.4461 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0774 -1.2855 -3.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7913 1.0232 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C
+ OpenBabel08191913473D
+
+ 72 75 0 0 0 0 0 0 0 0999 V2000
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+ 42 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)Cc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C
+ OpenBabel08191913473D
+
+ 75 76 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC
+ OpenBabel08191913473D
+
+ 58 60 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COS(=O)(=O)C
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+ 0.6865 0.6467 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O
+ OpenBabel08191913473D
+
+ 63 67 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3
+ OpenBabel08191913473D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(C(F)(F)F)Cl
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCOS(=O)(=O)O
+ OpenBabel08191913473D
+
+ 43 42 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1CCC(=C(C)C)C(=O)C1
+ OpenBabel08191913473D
+
+ 27 27 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)c1cccc2c1OC1(C2(C)OO1)C
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1c2ccccc2cc2c1c1ccccc1cc2
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC=O
+ OpenBabel08191913473D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(Nc1snc2c1cccc2)C
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C
+ OpenBabel08191913473D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)Nc1ccc(cc1)C
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
+ OpenBabel08191913473D
+
+ 67 70 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCC(=O)N(c1snc2c1cccc2)C
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)[C@H](SCCSP(=O)(OC)OC)C
+ OpenBabel08191913473D
+
+ 34 33 0 0 1 0 0 0 0 0999 V2000
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+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)Nc1cccc2c1nccc2
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ 2.5123 -6.5349 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9625 -6.6440 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2543 -4.6270 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 16 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1
+ OpenBabel08191913473D
+
+ 38 43 0 0 0 0 0 0 0 0999 V2000
+ 4.3320 1.2250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7520 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8470 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4740 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0040 1.5370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6180 0.8260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1640 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1630 2.4460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6930 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3160 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1200 -1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4930 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8470 -2.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1700 -2.3690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6360 -0.9870 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9970 -0.6750 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4080 0.6460 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4980 1.6830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1159 3.9838 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6707 2.6141 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2620 2.3149 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8168 0.9452 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0593 2.0098 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7986 -0.3238 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1835 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6937 2.5610 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8760 2.9568 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4837 3.4668 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8204 -2.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5279 -3.6753 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8827 -3.1671 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7242 -1.4599 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4001 4.7790 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3866 1.8189 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5461 3.1102 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5326 0.1500 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 20 2 0 0 0 0
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+ 16 33 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
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+ 23 24 2 0 0 0 0
+ 23 37 1 0 0 0 0
+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3
+ OpenBabel08191913473D
+
+ 37 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0628 -0.0778 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5895 0.8187 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8476 0.6025 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4634 0.9873 3.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0741 1.5576 2.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5619 2.9257 2.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3043 3.2591 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7295 2.2391 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0953 2.4650 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7956 4.5591 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4629 5.5514 2.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4168 5.3076 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9608 3.9560 3.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8259 3.6708 4.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1810 4.6826 5.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0567 4.4293 6.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3849 5.4375 7.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8753 6.7257 7.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0264 7.0365 6.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6429 6.0368 5.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7721 6.3201 4.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2136 7.7230 4.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4923 8.4524 6.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0628 -0.0778 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9735 -0.4075 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1368 1.6715 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1164 2.3427 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6499 2.3636 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4661 4.7850 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8730 6.5303 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2184 2.6827 4.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4601 3.4492 6.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0514 5.2382 8.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1612 7.4892 7.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4547 7.9364 3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8233 8.6937 5.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1CCCO1
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9229 -0.0289 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4162 0.3519 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0428 -0.1017 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5028 0.8487 -2.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8496 2.2023 -2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3704 1.8860 -1.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5662 -1.0052 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5663 0.6792 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9929 -0.0289 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0902 -0.1239 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1285 -1.1382 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6432 0.0261 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5683 0.9147 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1603 0.4965 -3.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5387 2.8435 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5394 2.7042 -3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 8 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0737 -0.0398 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3446 -0.0398 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1046 0.0721 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1279 -1.3680 1.4745 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1279 1.5282 1.2273 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9479 0.1871 2.6050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0796 -0.1480 -1.3231 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3446 -0.2562 -2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2991 0.4773 -2.9442 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8802 0.1359 -4.1457 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6663 -0.8519 -4.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6236 -1.1038 -3.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5927 -2.1072 -3.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5878 -2.8009 -4.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6287 -3.8867 -5.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6744 -2.5513 -5.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7195 -1.6059 -5.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0996 -0.1480 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3248 -2.3167 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6076 -3.4575 -5.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5288 -4.6348 -4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4824 -4.3322 -6.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7120 -3.1176 -6.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0073 -1.4359 -6.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
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+ 3 6 1 0 0 0 0
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+ 15 20 1 0 0 0 0
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+ 15 22 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)N
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0658 -0.0720 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3308 -1.3450 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9401 -1.3450 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0658 -2.6179 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5558 0.8112 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0858 -0.0720 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0858 -2.6179 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5558 -3.5012 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3461 0.0857 -0.0429 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.9903 -0.9575 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9954 1.2920 -0.0559 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 10 1 0 0 0 0
+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CC(=O)O1
+ OpenBabel08191913473D
+
+ 12 12 0 0 1 0 0 0 0 0999 V2000
+ -0.8638 -0.7592 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4303 -1.4985 0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.6634 -2.3488 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3717 -3.5803 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0554 -4.7623 0.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8280 -2.7411 -0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5970 -0.9988 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2252 -1.0472 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6765 0.2942 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7869 -0.4976 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5572 -2.2657 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0401 -2.1820 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 10 1 6 0 0 0
+ 2 1 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 11 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCCC(C(=O)O)N
+ OpenBabel08191913473D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0309 -0.0039 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4276 1.7016 -0.1541 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0309 2.6055 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5243 1.9324 2.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0309 0.5002 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5509 0.5002 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1864 -0.0168 3.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2609 1.0778 1.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5409 -0.1508 3.8316 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6743 -0.5382 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6743 -0.4777 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1009 -0.0039 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1009 2.6055 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6743 3.6137 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8809 2.4667 3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5457 1.9324 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6743 -0.0342 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2609 1.0778 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8809 -1.1119 3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8809 0.3586 4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0725 -0.0238 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3434 -0.0238 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9986 -1.1592 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3218 -2.4682 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0436 -3.5682 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5125 -3.5557 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1985 -2.4368 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4742 -1.1529 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1265 -0.0226 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3939 1.2568 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0821 1.2564 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5186 3.8072 0.0721 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 7.0671 3.3319 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2953 1.1557 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4008 -1.2887 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 21 1 0 0 0 0
+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1nc2c(n1C)ccc1c2nc(C)cn1
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0467 -0.0386 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C(=CC(=O)O)C(Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0396 -0.0745 -0.0537 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl
+ OpenBabel08191913473D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+ -0.5852 3.0852 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1(C)C2CCC3(C1C2)CO3
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 78 83 0 0 0 0 0 0 0 0999 V2000
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+ 56 78 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Ic1ccc2c(c1)c(N)c1c(n2)cccc1
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ 10.0686 -4.3067 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(=O)N)CC(=O)O
+ OpenBabel08191913473D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9681 -0.0195 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1942 -0.0195 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1692 -2.1915 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3742 -1.0867 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1892 -1.4249 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1892 -2.9581 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7309 -0.2149 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7309 -1.9622 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8712 -2.1401 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C
+ OpenBabel08191913473D
+
+ 42 44 0 0 1 0 0 0 0 0999 V2000
+ -0.9368 -0.9525 -1.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4832 -0.9525 -1.0619 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.2947 -5.2516 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4510 -1.8091 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4338 -6.8346 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5105 -2.3875 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2293 -6.3145 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3124 -4.9434 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0611 -0.0791 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9823 4.7548 -1.6875 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.3223 2.2580 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3223 1.4731 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5423 3.5966 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1156 3.6548 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 7 1 9 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(=O)OCC)N=O
+ OpenBabel08191913473D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9262 0.0608 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4090 -2.0683 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8326 -3.1964 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7520 -1.6038 1.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5684 -2.3999 2.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9110 -2.6401 1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0868 -3.3383 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7200 -1.8924 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7594 -3.1477 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5261 -3.2400 2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3925 -1.7018 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+ 26 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C
+ OpenBabel08191913473D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9626 -0.0675 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7483 6.3645 -4.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9261 6.3937 -4.9187 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2774 7.3807 -5.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.1934 11.1917 -6.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5367 11.0440 -9.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4059 9.9408 -10.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9125 11.6086 -10.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCC12OOC2(C)c2c(O1)cccc2
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0999 0.0033 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5933 0.8140 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1374 1.8351 0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4630 1.1877 3.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7625 2.0122 5.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1685 5.1250 4.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7317 6.7212 6.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2064 4.4374 6.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7433 0.4384 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7433 -1.0025 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6070 1.1877 3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8196 0.7526 4.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2496 2.3592 5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7877 0.9778 5.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1712 2.1324 6.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8140 7.1159 4.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7486 7.7452 6.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6628 5.9666 7.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5945 3.6765 7.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C
+ OpenBabel08191913473D
+
+ 54 54 0 0 0 0 0 0 0 0999 V2000
+ 0.9751 0.0604 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4684 1.1392 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9417 2.4063 0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3378 2.6519 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1637 1.7376 0.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8445 4.0082 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2811 5.3509 -0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9654 5.2440 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5711 5.5789 2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3890 6.1876 2.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2439 5.1987 2.7178 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2978 4.4946 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0521 3.1470 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2587 2.8765 2.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9660 5.3252 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6160 6.6728 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8798 7.5034 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6690 5.9493 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3273 7.6519 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6335 8.4520 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5684 6.9909 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 53 1 0 0 0 0
+ 24 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1nccn1C
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9161 -0.0292 0.0460 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2861 -0.0292 0.0460 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0211 1.1192 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3691 2.4403 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5214 3.2107 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6911 2.3824 -0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5857 2.8204 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1454 2.7806 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5051 4.2804 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9730 3.4357 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8778 3.3797 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1041 1.9636 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(c(c1)[N+](=O)[O-])F
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.7120 0.0000 -0.0070 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3620 -0.0050 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6920 1.2240 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6960 1.2140 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3510 -0.0140 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7020 -1.2270 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6870 -1.2090 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4493 -2.4929 -0.0021 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.6754 -2.4810 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7758 -3.6859 -0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7060 0.0110 -0.0050 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2350 2.1460 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2498 2.1295 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2338 -2.1287 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCN=NC(OO)(C)C
+ OpenBabel08191913473D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9673 -0.0465 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4606 -1.4160 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9672 -2.4664 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4772 -2.1579 1.9859 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7843 -1.0545 2.5366 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2943 -0.7460 3.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1257 -0.7460 3.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5657 0.1662 3.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8009 -1.7964 4.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6106 0.1780 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6106 0.6929 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6094 -1.4160 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0372 -2.4664 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5657 0.1662 3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8709 -1.7965 4.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4443 -1.5719 5.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4443 -2.7605 4.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8709 0.6234 4.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4443 1.3629 3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4443 0.8480 5.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2c(c1)nccc2
+ OpenBabel08191913473D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0260 -0.0949 0.0178 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3560 -0.0949 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0000 -1.2443 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3205 -1.3122 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3957 1.0441 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0053 1.0639 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1397 2.1915 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4207 2.1616 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0469 0.9688 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4328 -0.2172 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4356 -2.1533 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8053 -2.2660 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4709 1.9908 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9882 3.0684 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9630 0.9389 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0001 -1.0635 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC=C
+ OpenBabel08191913473D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 0.9537 0.0698 0.0546 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9137 0.0698 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5939 0.1992 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4487 -0.0319 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6639 0.1992 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0589 0.3009 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN([C@@H](c1ccccc1)OC(=O)C)C
+ OpenBabel08191913473D
+
+ 27 27 0 0 1 0 0 0 0 0999 V2000
+ 1.0370 -0.0775 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2631 -0.0775 -0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C=C\c1ccco1
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0044 0.0801 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2753 0.0801 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0353 -0.3099 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3957 -0.3099 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1557 0.0801 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8564 1.1375 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8441 1.1504 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6693 0.0991 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8103 0.3546 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5003 -0.5844 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9307 -0.5844 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0457 1.8242 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9240 1.8567 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5139 -0.1633 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N[C@H](C(=O)O)CCC(=O)NNc1ccccc1
+ OpenBabel08191913473D
+
+ 32 32 0 0 1 0 0 0 0 0999 V2000
+ 1.0374 -1.2000 -2.1100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5474 0.0207 -1.4537 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0540 0.0641 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9726 0.0207 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4793 1.2829 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9727 2.5017 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6968 -2.0180 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3293 -0.0098 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3293 -0.8373 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5493 1.2829 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1226 1.3134 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8126 3.5481 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0554 0.9943 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2921 0.0519 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7097 0.4111 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6141 2.6289 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0671 4.4385 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(ccc1N)N=Nc1ccccc1C
+ OpenBabel08191913473D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.8640 1.4950 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 0.7440 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 0.6740 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1652 1.3920 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1825 2.6627 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4040 3.3461 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6145 5.4189 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8029 4.7480 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7750 3.3589 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6002 2.6169 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5714 1.1153 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7102 2.4353 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7584 -1.2450 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6112 6.4886 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7322 5.2777 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7062 2.8338 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0668 0.8066 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0537 0.7311 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5731 0.7394 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC
+ OpenBabel08191913473D
+
+ 36 36 0 0 1 0 0 0 0 0999 V2000
+ 0.9088 0.0198 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4021 -1.4112 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8755 -2.0175 1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6751 -4.4880 2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1485 -5.1372 4.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7918 -6.1459 4.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7918 -4.6177 4.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2185 -5.1372 4.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[n+]1c2ccccc2cc2c1cccc2
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ -0.0040 2.6590 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0020 1.1740 0.0450 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.2090 0.5120 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6120 0.5010 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2130 -0.9190 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 -1.6020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 -0.9220 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1980 0.5100 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4320 1.1970 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6010 0.5020 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6400 -0.9070 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4700 -1.5880 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4994 3.0193 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0133 3.0143 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4434 2.2634 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5196 1.0348 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5756 -1.4233 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4908 -2.6537 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(N)cc(c1)N
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0566 -0.0802 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5499 -0.4680 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6078 -1.7879 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2468 -2.1399 3.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3154 -3.5560 3.4119 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1739 -1.2486 3.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2572 0.0897 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1074 0.4930 2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7261 1.0739 4.5589 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6999 0.8974 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1266 -0.0802 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9481 -2.5347 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0403 -3.8408 4.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4531 -1.5678 4.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9925 0.7702 5.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7851 2.0604 4.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(C(C#N)(C)C)(C)C
+ OpenBabel08191913473D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9487 -0.0856 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2097 -0.0856 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2416 1.0445 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7606 2.3376 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3844 3.3250 0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7718 1.0201 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3063 -1.4208 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8797 -2.2081 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8797 -1.5734 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8797 1.0711 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8797 -0.6561 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3063 0.1312 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1930 -1.0560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 1.0350 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4583 -1.7771 -0.0141 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.5241 -1.1708 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4495 -3.1470 -0.0270 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6124 1.6888 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6003 1.6677 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3444 0.3573 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1109 -1.6057 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0135 -2.8049 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0203 2.1048 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6367 1.6772 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 1.6322 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C
+ OpenBabel08191913473D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9251 0.0041 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4351 -0.7340 1.1069 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4100 -0.0569 2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1823 -0.3409 3.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2547 0.0135 4.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2245 0.8492 3.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3547 1.1432 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4175 0.7217 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1160 1.4319 4.9783 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0386 2.2327 4.6279 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9301 2.8154 5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2792 2.9135 5.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9878 3.8072 6.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5534 4.2424 7.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2249 4.0547 7.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4377 3.3031 6.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6574 5.0441 8.5385 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2625 6.2998 7.9067 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7785 4.0771 8.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7715 5.4789 9.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7903 -2.1492 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5685 1.0122 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5685 -0.4667 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9951 0.0041 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7226 -0.7878 3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2819 -0.4261 5.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1986 1.7096 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5002 1.0237 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7434 2.3632 4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9420 4.1547 5.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7921 4.4997 8.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4186 3.1089 7.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3814 5.9219 10.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4276 -2.7159 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8543 -2.2451 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3474 -2.5167 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 23 1 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(c(c1)O)C)C
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0488 0.0246 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5422 -1.2892 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0488 -1.4506 1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3919 -0.3413 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8007 -0.5035 3.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8924 -1.7475 4.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5760 -2.8691 3.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1475 -2.7120 2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6883 -4.0898 4.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3440 -1.9196 5.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9778 -1.2892 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6922 0.8359 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6922 0.1382 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1188 0.0246 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8988 -2.1005 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3409 0.6360 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0569 0.3640 4.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8935 -3.5731 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9996 -4.1565 5.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5763 -2.4108 6.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2358 -2.5104 6.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5409 -0.9598 6.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3345 -1.1756 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3345 -2.2141 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3345 -0.4779 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
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+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1C(=O)c1ccccc1C2=O
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 2.7650 -2.1110 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4560 -0.7960 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5190 0.0990 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3100 1.4520 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0150 1.9870 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9170 1.1140 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1480 -0.2930 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0270 -1.2470 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2330 -2.4580 -0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3540 -0.7360 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4160 -1.6390 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7100 -1.1610 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9480 0.2040 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8990 1.1070 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5890 0.6380 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4770 1.6290 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7440 2.7980 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7196 -2.4026 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5162 -0.2792 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1460 2.1127 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8666 3.0466 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2338 -2.6912 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5282 -1.8480 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9479 0.5631 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0925 2.1591 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCNc1cccc2c1cccc2
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0657 0.0268 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5757 -0.3476 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0823 -1.7361 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2528 -3.8291 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0527 -4.5777 -2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7835 -5.6472 -2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9052 -5.9311 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2205 -5.2234 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3797 -4.1296 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7232 -3.4166 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7984 -3.7804 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6315 -4.8486 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3174 -5.5584 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7257 -0.6452 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0857 0.0268 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4943 -0.3476 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9323 0.3574 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7257 -2.0085 -2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1523 -1.7360 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8388 -2.5962 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9287 -4.3503 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5400 -6.2319 -3.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5619 -6.7068 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1255 -2.5840 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0177 -3.2368 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4865 -5.1073 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9318 -6.3880 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C
+ OpenBabel08191913473D
+
+ 32 32 0 0 1 0 0 0 0 0999 V2000
+ 2.9554 3.6511 2.1408 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3521 2.5233 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8321 2.5233 0.8602 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.3254 1.6179 -0.2507 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.6253 0.1746 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1215 0.0423 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9210 0.4675 -0.7659 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5726 1.8071 -1.1200 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.1946 1.9818 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8878 2.8315 0.3385 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5987 -0.4630 -1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3254 3.9380 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5021 4.9082 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7087 2.8455 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7087 1.5343 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4754 2.1647 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7084 1.7100 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0582 -0.0738 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3587 -0.4914 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3789 0.6681 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3497 -0.9748 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9674 0.4164 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1639 2.0963 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9453 1.3467 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0201 3.0021 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1051 2.4087 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8862 0.0030 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4944 -0.6726 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1911 -1.3762 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7446 3.9380 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6821 4.5753 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6821 4.2965 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C[C@@H](Cl)C)C
+ OpenBabel08191913473D
+
+ 19 18 0 0 1 0 0 0 0 0999 V2000
+ 1.0314 -0.0920 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5414 1.2744 -0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9286 1.2744 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4353 0.7757 1.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.8420 1.8462 2.4273 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9553 0.7757 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0314 2.1584 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6747 -0.7355 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6747 -0.4431 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1014 -0.0920 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2853 2.2689 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2853 0.6308 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0786 -0.2189 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3120 0.1321 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3120 0.4246 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3120 1.7702 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6747 1.8074 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1014 2.1584 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6747 3.1530 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 18 1 0 0 0 0
+ 7 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9019 -0.0066 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4286 1.0410 -0.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7716 2.3883 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1828 3.3880 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3572 4.6957 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5816 5.0074 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4592 3.9679 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0318 2.6654 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8804 4.2478 0.1313 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.2713 5.4069 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5453 -0.9453 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5453 0.1427 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2331 3.1894 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C
+ OpenBabel08191913473D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC
+ OpenBabel08191913473D
+
+ 38 37 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1
+ OpenBabel08191913473D
+
+ 54 56 0 0 1 0 0 0 0 0999 V2000
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+ 27 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
+ OpenBabel08191913473D
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
+ 0.9456 -0.0344 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 34 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(=O)Nc1c(CC)cccc1CC
+ OpenBabel08191913473D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.0037 4.7687 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4659 1.3446 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9907 -0.0166 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6994 1.6127 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NN(C(=O)C)C(=O)C
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9157 -0.0474 -0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4424 0.4248 1.2272 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4027 1.6260 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8263 2.0487 2.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7699 2.3626 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3049 1.7029 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3851 3.2051 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7791 0.2179 3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(n1)n1ccccc1n2
+ OpenBabel08191913473D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+ -3.4529 -2.0911 3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8469 0.6028 4.7130 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3277 -2.6251 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1213 -3.2108 3.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4464 -2.0532 5.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0338 -0.2590 6.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O
+ OpenBabel08191913473D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9000 0.0022 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 28 1 30 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(c1ccc2c(c1)cccc2)CCO
+ OpenBabel08191913473D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 4.0731 1.1235 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8822 1.1091 2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4865 0.6768 3.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3420 -0.0710 3.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1959 -1.9236 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8843 1.4738 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0321 0.8998 4.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0456 -0.5538 4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6390 -0.7407 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C
+ OpenBabel08191913473D
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
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+ -0.5745 -2.6159 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7821 -3.4693 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8991 -4.6601 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8946 -5.9637 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7676 -8.7956 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 8.3032 -2.7432 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8941 -0.0486 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OO
+ OpenBabel08191913473D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9996 0.0810 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4929 0.5822 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2378 1.6205 1.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6429 0.7231 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6429 -0.9139 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0696 0.0810 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCOCCOC
+ OpenBabel08191913473D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0912 0.0410 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6179 -0.8690 -0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9355 1.4384 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4088 0.5284 -1.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9355 0.9239 -2.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4855 0.9239 -2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9412 0.4547 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9412 2.1240 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2921 1.1404 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2921 2.4220 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2921 1.9075 -2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1345 0.9239 -2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2921 0.2382 -3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(n1)[nH]c1c2cccc1
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0638 -0.0166 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3288 0.2913 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7366 1.3728 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1060 1.6610 3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9609 0.8679 3.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3847 -0.2372 2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7059 -0.5017 1.6985 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4109 -0.8470 3.5042 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7457 -0.2562 4.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8367 0.8829 4.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9840 1.6717 6.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9572 1.3586 6.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7882 0.3073 6.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7099 -0.4914 5.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5538 -0.2303 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5523 1.9831 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4278 2.4929 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8844 -1.6676 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3386 2.5077 6.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0718 1.9592 7.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5387 0.1065 7.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3895 -1.3108 5.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCCC[C@H]1SSCC1
+ OpenBabel08191913473D
+
+ 26 26 0 0 1 0 0 0 0 0999 V2000
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+ -1.1528 -0.4079 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6595 -1.5612 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0828 -0.4079 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3028 -2.4857 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3028 -1.4486 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5378 -1.2439 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4611 -0.3170 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8042 -0.7922 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6847 0.3793 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0410 -0.6727 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
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+ -0.6110 -1.3690 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8220 -0.7100 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8390 0.6730 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6430 1.3680 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6634 2.8375 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4252 5.6243 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2202 4.8898 1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4619 7.0321 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6046 -2.4390 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7380 -1.2615 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7694 1.2002 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8372 5.3504 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1373 7.5270 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+SCCc1cnccn1
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9677 0.0223 -0.0920 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3643 1.5622 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8710 1.6740 2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0407 2.9004 2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7057 1.5622 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5144 2.5843 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4802 3.8118 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0862 1.7373 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -2.2920 -0.9690 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1410 -0.3030 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0070 -1.0210 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5146 3.9061 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9980 3.5572 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5986 6.1252 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNCC(=O)O
+ OpenBabel08191913473D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+ -1.2769 -1.9617 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2769 -1.3258 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N/N=c/1\sc2c(n1C)cccc2
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+ -1.1951 1.6196 3.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4628 1.0269 4.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4805 2.6366 3.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6997 1.2480 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2424 2.6716 5.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1ccc1c2ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+ -1.0187 0.4046 -3.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7431 1.0558 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5698 2.0856 -2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3405 3.0742 -4.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C
+ OpenBabel08191913473D
+
+ 64 67 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O
+ OpenBabel08191913473D
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C/c1ccccc1Cl
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C
+ OpenBabel08191913473D
+
+ 78 81 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC1CCCC(C1)N
+ OpenBabel08191913473D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0771 -0.0626 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3
+ OpenBabel08191913473D
+
+ 34 39 0 0 0 0 0 0 0 0999 V2000
+ -3.5800 1.1270 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9340 2.3480 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5530 2.4220 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7460 1.2860 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4280 0.0440 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8240 -0.0190 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6950 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3760 -2.4500 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5643 -1.1782 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6487 1.0754 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5104 3.2495 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0878 3.3855 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3098 -0.9724 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4459 -2.4654 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1930 -4.5659 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0558 3.4161 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4858 3.2735 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6361 1.1173 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0287 -0.2519 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6761 -3.7410 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9527 -5.8629 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O
+ OpenBabel08191913473D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+ 0.5613 -1.7575 2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1693 -2.4998 3.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9285 -0.3587 2.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4706 -0.8128 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1449 -0.4026 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2264 1.7258 3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5786 -0.0840 4.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4786 0.7137 5.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7502 2.0178 4.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1315 2.5177 3.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7113 0.6869 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5087 -1.3645 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7113 -3.2646 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1380 -2.2685 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5059 -0.2964 3.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8243 -1.0729 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4773 1.1799 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3761 -1.0807 4.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9666 0.3276 6.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4440 2.6246 5.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9552 4.2070 2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)[C@@H]1CC=C([C@H](C1)O)C
+ OpenBabel08191913473D
+
+ 27 27 0 0 1 0 0 0 0 0999 V2000
+ 0.9238 -0.0419 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3650 0.1584 -2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7844 2.2254 -1.2814 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.1948 3.0789 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7201 4.2345 -2.8254 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.7216 0.7210 -2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6235 -0.8751 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0627 6.9209 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCOC(=O)CC(C)C
+ OpenBabel08191913473D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9382 -0.0645 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2620 0.5749 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7353 1.9120 -0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3923 2.7319 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6616 2.2691 1.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8989 4.1632 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3923 4.9410 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8989 4.2875 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8989 6.3722 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4032 -0.5674 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7930 1.0778 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6186 0.1148 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6186 0.0274 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9689 4.1632 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5423 4.6232 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3223 4.9410 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9689 4.2875 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5423 4.8350 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5423 3.2799 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5423 6.8323 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5423 6.9198 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9689 6.3722 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1
+ OpenBabel08191913473D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9269 0.0632 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4536 -0.8707 0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5385 -2.7561 2.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5664 -1.9040 2.7910 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2963 -2.3534 4.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3306 -3.0777 4.2337 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5756 -2.3139 6.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6215 -1.5270 6.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3653 -0.7748 5.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1060 -0.8011 4.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0353 -1.4738 8.4764 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4428 -0.3649 8.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2919 0.7407 9.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5129 1.3591 9.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6584 1.1777 9.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5988 -0.6253 8.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9076 -1.5466 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9945 -2.8784 6.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1589 -0.1592 6.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6824 -0.2229 3.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3385 1.0949 9.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5077 2.0197 10.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4919 1.8329 9.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6599 -0.1627 7.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6562 -1.4132 7.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0683 -0.0581 -0.0444 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0283 -0.0581 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5349 -1.1868 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8780 -2.3922 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4568 -3.4742 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8587 -2.1121 -2.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4379 -1.0345 -1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6046 -4.4695 -3.3560 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.3849 -0.1991 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0114 -2.4958 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1975 -4.4652 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6389 -1.9838 -3.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1
+ OpenBabel08191913473D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9270 0.0396 0.0557 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 5.9832 2.2005 3.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3940 -1.2630 4.0315 S 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)/C=C/C(=O)c1ccccc1
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCc1c[nH]c2c1cccc2
+ OpenBabel08191913473D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ -1.1728 -1.4971 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6697 -0.7118 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4469 -1.4672 2.7333 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8004 -2.7987 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2584 -2.8271 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5100 -5.1783 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0398 -5.1530 2.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6826 -3.9628 3.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5294 1.0121 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3227 -1.7532 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7848 -6.1129 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9483 -6.0726 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccnc2c1cccc2
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN(C(=O)N(C)C)C
+ OpenBabel08191913473D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ncnc2c1ncn2C
+ OpenBabel08191913473D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1OC(=O)c2c1cccc2
+ OpenBabel08191913473D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
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+ -1.0850 -1.1530 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc2c3c1-c1ccccc1-c3ccc2
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.5405 -2.7455 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6685 0.7883 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4944 1.7441 3.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9850 0.2691 5.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7879 -2.1941 4.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0823 -4.8040 4.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7720 -6.8264 3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8070 -6.6857 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 28 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 29 1 0 0 0 0
+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9787 0.0576 -0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2437 0.7573 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0272 0.7573 -1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9537 1.4333 -2.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2437 2.1093 -3.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6301 1.1168 -3.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0381 1.1707 -3.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4161 2.1679 -2.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6141 2.9968 -2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9409 3.8590 -1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4619 2.8227 -3.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1235 1.9302 -4.6352 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0070 1.1577 -4.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6419 0.1943 -5.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7657 -0.8166 -5.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3322 -0.9640 -6.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1826 -1.5962 -4.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7006 3.6798 -3.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8720 3.1685 -4.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0523 4.4055 -4.5072 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8668 5.5548 -3.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6913 5.0458 -3.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1786 6.8481 -3.8113 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7934 -0.3003 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4185 -1.1748 -2.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5808 -0.2984 -3.5515 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6360 -1.5512 -3.7692 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0906 -2.0641 -2.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0393 -2.7075 -4.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4687 -0.4280 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9987 0.0576 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3714 2.8702 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3744 1.3523 -4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8461 1.3574 -3.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8472 2.2847 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4668 0.6837 -6.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7506 -0.3093 -5.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9219 -2.2613 -4.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0440 2.1335 -4.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1207 7.1723 -4.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4743 7.5099 -3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6685 -1.6152 -4.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 31 1 0 0 0 0
+ 1 32 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 27 29 2 0 0 0 0
+ 27 30 1 0 0 0 0
+ 30 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9727 -0.0194 -0.0942 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3427 -0.0194 -0.0942 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0777 1.1669 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9148 4.3124 -2.3978 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.7671 1.3723 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5133 1.1793 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4341 6.4171 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7138 6.4687 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9003 6.0152 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8957 1.4181 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6090 2.5122 -3.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)CSC(=O)NCCCl
+ OpenBabel08191913473D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9654 -0.0712 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4754 -1.0762 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0446 -1.0762 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6479 0.5602 -1.3773 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0446 1.7976 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3139 1.4427 0.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3997 3.2132 -0.3784 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2448 3.6237 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5115 4.2789 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0815 5.7086 -0.0137 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6254 -0.2960 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4012 -1.8077 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4012 -1.3120 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0597 3.9105 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7098 4.3208 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5033 2.7643 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1267 4.5777 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0465 3.5819 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9101 -0.0437 0.0036 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2801 -0.0437 0.0036 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0151 -0.3111 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3387 -0.8235 3.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7416 0.2761 2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0530 0.4859 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7949 1.0958 3.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4795 0.8603 4.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0799 -0.2317 5.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0139 -1.0417 4.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7808 -0.4513 6.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8180 0.3560 6.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2071 1.4356 6.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5659 1.6840 4.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7737 -1.9957 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9465 -2.4869 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3603 1.2790 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0847 1.9220 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7095 -1.8543 5.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4898 -1.2580 7.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3416 0.1707 7.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0180 2.0652 6.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOCCOCCSC#N
+ OpenBabel08191913473D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
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+ -1.2187 -0.7445 3.7057 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8221 0.6093 2.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2424 1.5525 1.9431 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3721 -1.1934 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1520 0.9309 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1521 0.2622 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7413 -1.8636 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9479 -1.5448 4.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1
+ OpenBabel08191913473D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ -3.8870 1.2820 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2920 0.3150 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3760 -0.5720 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1400 -1.9580 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8830 -2.4480 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1559 3.5737 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0112 -0.0538 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5045 0.6756 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9655 2.8122 0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3055 3.2843 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3055 1.8506 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.9523 -3.5396 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O(Cc1ccccc1)CC1OC1
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 0.5949 0.9903 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1scc(n1)c1cccnc1
+ OpenBabel08191913473D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Cc1ccccc1)OCc1ccccc1
+ OpenBabel08191913473D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)Oc1ccc(c(c1C)C)C)C
+ OpenBabel08191913473D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1
+ OpenBabel08191913473D
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+ 25 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1cccc3C=C2
+ OpenBabel08191913473D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cccnc1
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@@H]1C[C@H]1c1ccccc1
+ OpenBabel08191913473D
+
+ 21 22 0 0 1 0 0 0 0 0999 V2000
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+ -0.5285 -5.1826 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6247 -6.5527 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6301 -5.4556 -5.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc2c1ccc1c2cc2c(c1)cccc2
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccccc1
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F
+ OpenBabel08191913473D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CN(c1ccc(cc1)[N+](=O)[O-])O
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ 13 19 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C(Cl)C
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0394 0.0875 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5661 0.9155 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4025 1.5056 3.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1175 1.5056 3.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6828 0.4621 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4742 0.5071 3.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4742 2.1295 4.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4742 1.8802 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C
+ OpenBabel08191913473D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0272 -0.0880 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4395 0.9380 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9329 1.9519 -1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4039 1.5614 -3.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4037 2.3605 -5.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0180 -3.5277 -4.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5728 -2.0721 -5.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O
+ OpenBabel08191913473D
+
+ 48 49 0 0 1 0 0 0 0 0999 V2000
+ -1.5339 -3.1258 4.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6002 -2.0957 4.9881 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -2.5755 -4.2430 6.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7839 -5.3586 6.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9967 -4.3147 8.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7572 -3.2211 8.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5051 -3.1826 7.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7393 -1.1527 3.8690 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4564 -0.4729 3.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9497 -1.8357 3.1957 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.4564 -2.1334 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0615 -3.2866 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7356 -4.1213 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0145 -4.7262 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6518 -3.3775 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4231 -2.8308 4.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CCCC(=O)O)N=O
+ OpenBabel08191913473D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0153 0.0909 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5086 -1.1153 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5614 -1.1153 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9552 -2.9978 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4366 -5.3874 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1071 -4.5336 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8288 -6.0830 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3725 -4.4274 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8884 -4.3553 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9048 0.0299 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3982 -0.6328 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3325 0.0202 2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2679 -2.6005 2.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1528 -2.5014 5.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8021 -2.6005 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4253 -3.5360 5.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1401 -2.1867 7.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3812 0.1950 7.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5171 -0.0075 2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 6.7136 1.0605 -2.0045 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.8281 -1.0450 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5986 -0.1083 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6214 1.9545 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCC=C
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9029 -0.0172 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4129 1.1402 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9196 2.4213 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0356 3.3457 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5629 0.0395 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9229 -0.0172 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6571 1.1402 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7696 1.0807 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9716 2.5961 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3922 4.2476 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0164 3.1709 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2
+ OpenBabel08191913473D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0048 0.0723 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4982 0.4620 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9287 2.7674 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3732 1.4916 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4919 1.3546 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1907 2.4722 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8384 0.6249 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8339 0.3768 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3351 4.5811 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4
+ OpenBabel08191913473D
+
+ 46 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9076 0.0381 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4342 1.0774 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1892 1.3443 3.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8690 1.6277 5.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1917 1.8824 5.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9677 2.1427 3.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3940 1.8761 7.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4626 1.6215 6.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4000 0.5012 9.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0945 0.4962 10.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1538 -0.2430 9.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2062 2.6132 9.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8023 2.0826 9.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[N+]1=CC=C(CC1)c1ccccc1
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9207 0.0608 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6083 -1.0321 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1nccc2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.3200 0.6970 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2740 -0.2670 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8940 -1.6210 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(=O)C)C
+ OpenBabel08191913473D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9222 -0.0478 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1
+ OpenBabel08191913473D
+
+ 34 39 0 0 0 0 0 0 0 0999 V2000
+ -4.4080 0.6460 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4980 1.6830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3160 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6360 -0.9870 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9970 -0.6750 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1700 -2.3690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4546 0.8683 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7242 -1.4599 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0308 -0.0801 0.0514 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 25 1 0 0 0 0
+ 17 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C
+ OpenBabel08191913473D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
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+ -0.9191 1.2148 -2.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6291 0.7357 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9936 0.3068 -0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8285 1.1892 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8946 0.5162 -1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1652 0.1439 -2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8004 0.3009 -2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0293 -0.0261 -3.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6470 -0.4427 -4.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6510 -0.2949 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5691 1.5203 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7301 0.9256 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9646 0.5185 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6643 -0.2756 -3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1114 -0.0814 -4.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8576 3.8938 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5691 3.5008 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6509 3.9716 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0291 2.6090 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(C(=O)c1cccc(c1)C)CC
+ OpenBabel08191913473D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9535 0.0846 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4469 0.5382 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9369 -0.3810 -2.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0184 -1.1220 -3.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2221 -0.4696 -3.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0821 -1.1638 -4.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5866 1.5048 -4.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8708 2.9681 -3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5969 -0.9038 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6231 0.5382 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8901 -2.1960 -4.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8086 -1.1171 -5.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2412 1.2739 -5.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8541 1.4287 -2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8448 3.5288 -4.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1295 3.3460 -3.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C
+ OpenBabel08191913473D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9750 -0.0549 -0.0798 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2294 0.2544 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C
+ OpenBabel08191913473D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9663 0.0825 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4596 0.2414 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1457 1.6615 -3.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4234 0.5462 -3.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2632 -0.7316 -3.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5566 -1.8486 -4.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4583 -1.6730 -5.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6204 -0.3958 -5.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8726 0.6696 -5.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5003 -0.1962 -6.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6695 1.1191 -7.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5872 1.3238 -8.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7564 2.6392 -9.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1364 -1.0614 -8.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2185 -1.2661 -7.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0581 -2.5305 -6.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1796 -2.7366 -5.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6096 -0.8417 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2756 2.6415 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1085 -2.8008 -4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6537 1.5412 -5.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1133 1.9443 -7.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1433 0.4987 -8.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2002 3.4644 -8.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2623 -0.0841 -8.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6153 -3.3528 -7.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0593 -3.7153 -5.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)Cl)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9502 0.0783 -0.0372 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.0552 0.8002 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2089 1.5091 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9291 2.1091 1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4887 1.9647 3.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3434 1.2221 3.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6222 0.6443 2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8775 0.9824 5.0074 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3819 2.7310 4.3412 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5558 1.5990 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8119 2.6744 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7350 0.0817 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2
+ OpenBabel08191913473D
+
+ 48 52 0 0 0 0 0 0 0 0999 V2000
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+ 28 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4
+ OpenBabel08191913473D
+
+ 43 47 0 0 0 0 0 0 0 0999 V2000
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+ 27 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl
+ OpenBabel08191913473D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCON(C(=O)c1ccccc1)OC(=O)C
+ OpenBabel08191913473D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ -0.7874 1.8288 3.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6323 2.5337 4.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3458 4.5432 4.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C(OC1n1cnc2c1ncnc2O)COP(=O)(O)O
+ OpenBabel08191913473D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan P 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OP(=O)(F)C)C
+ OpenBabel08191913473D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9293 -0.0483 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4227 -0.0456 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8960 1.1151 2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6260 1.1151 2.0486 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6260 0.5557 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6260 2.7357 2.3001 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4560 1.1151 2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0973 -0.0456 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5727 0.8244 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5727 -0.9229 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9993 -0.0483 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7793 -0.9183 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8127 1.8002 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8127 0.1313 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8127 1.4138 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4540 -0.9202 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4540 -0.0437 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4540 0.8271 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)CCl
+ OpenBabel08191913473D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 0.9565 0.0892 0.0125 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3265 0.0892 0.0125 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9395 0.1436 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0615 0.0239 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6315 1.4276 2.2905 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8030 -0.8773 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1135 0.0340 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 4 7 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1c(N)nc2c1cc1ccccc1n2
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9120 -0.0471 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4219 1.1295 -0.7274 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1554 1.1522 -1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5951 -0.0354 -2.6257 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2940 2.4007 -2.2904 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 3.1887 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6886 2.3489 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2913 2.7774 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6786 4.3049 2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2098 5.5618 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8806 6.5976 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0113 6.3701 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4827 5.1124 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3823 4.8346 -1.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5553 -0.9370 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5553 -0.0137 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9820 -0.0471 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4494 -0.9662 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0457 0.0715 -3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3685 2.0928 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9370 3.5090 2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8799 5.7370 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2969 7.5716 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7483 7.1718 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCc1ccc(cc1O)O
+ OpenBabel08191913473D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9417 -0.0541 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4351 -0.9942 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9417 -0.5277 2.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4351 0.8791 2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0849 0.8791 2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5916 -0.0611 3.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0850 0.4055 5.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6032 -0.5054 6.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2467 -0.0327 7.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3555 1.2970 7.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8343 2.2112 6.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2033 1.7340 5.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7273 2.6420 4.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6349 -0.9942 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7917 1.2075 3.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7917 1.5409 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4416 1.8693 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4416 0.5506 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6616 -0.0611 3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2349 -1.0514 3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 -1.5435 5.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1125 -0.7152 8.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9148 3.2513 6.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0046 2.3321 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3843 1.0806 9.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)O)N
+ OpenBabel08191913473D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9901 0.0261 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4835 1.4565 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9901 2.2473 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1643 2.7803 -2.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3862 2.3905 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9865 1.4565 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6335 -0.4242 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6335 -0.5306 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0601 0.0261 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8401 1.9067 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7195 2.9107 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3265 2.4163 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3265 1.0273 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2ccc3c(c2cc2c1cccc2)cccc3
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0663 0.0400 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5597 0.4661 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6387 1.7417 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1165 2.7485 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1978 4.0794 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8133 4.5175 -2.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3493 3.5868 -3.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2500 2.1629 -3.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1829 1.2748 -4.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2651 -0.0117 -3.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1238 -0.4339 -2.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0348 -1.7955 -1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4260 -2.7026 -2.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7977 -2.2854 -4.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7213 -0.9761 -4.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0137 4.0230 -4.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5416 6.2765 -4.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9043 5.8701 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7097 -0.9441 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1363 0.0400 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4024 2.4516 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5482 4.8013 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4661 1.5866 -4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3212 -2.1275 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5015 -3.7374 -2.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1468 -3.0111 -4.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0080 -0.6825 -5.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3687 3.3213 -5.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1914 5.6905 -6.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccc(cc1)Br
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9298 -0.0428 0.0569 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7098 -0.0428 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2165 -0.8878 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8249 -0.3494 -2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1416 -1.1399 -3.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8436 -2.4363 -3.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2200 -3.0326 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2997 -3.5523 -4.7249 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0665 0.9602 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6219 -0.7153 -4.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9981 -4.0794 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3885 -2.6661 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCCBr
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9288 0.0572 -0.0408 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8888 0.0572 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3955 0.1880 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7422 -1.3212 2.4525 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2455 -0.8589 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2455 0.8811 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4655 0.1880 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0388 1.1041 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)c1ccccc1
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+ 5.5423 2.2769 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1091 2.5452 2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9260 1.9657 2.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0195 1.7534 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)c1ccc(cc1)N
+ OpenBabel08191913473D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ 0.5577 1.4454 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8623 2.1501 -2.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5723 1.2582 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9369 0.4599 -0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0923 1.2582 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7888 1.2897 -2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1669 1.3025 -2.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8853 1.2481 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1699 1.2158 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7869 1.2267 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2333 1.2403 -1.1578 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5123 1.4454 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7077 3.4521 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2552 1.3038 -3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6973 1.3549 -3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7000 1.1823 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2517 1.2111 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7450 1.2107 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7416 1.2641 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1
+ OpenBabel08191913473D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+ 0.5303 -0.1361 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3884 -2.0664 2.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1541 -1.1109 3.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3851 0.1854 2.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8234 0.5504 1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7204 0.1227 0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0838 1.0828 3.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4066 2.4048 3.1312 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.0456 2.6976 1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1108 3.3097 3.8810 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.4973 0.7481 4.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3998 -0.5961 5.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6325 -1.4867 4.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1311 -0.9606 6.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5387 -2.2515 6.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0347 -2.5300 8.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2287 -1.5191 9.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9607 -0.2228 8.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4852 0.0859 7.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3994 1.4285 7.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9492 1.7434 5.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0036 0.0690 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4769 -3.1188 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6962 1.6113 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8380 -0.8688 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4107 -2.4584 5.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4637 -3.0309 6.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2763 -3.5399 8.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5900 -1.7586 10.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1126 0.5550 9.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6974 2.2118 7.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9341 2.7686 5.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc([N+](=O)[O-])c(cc1Cl)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.6400 1.0870 0.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9450 0.7560 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0250 1.8130 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5000 -0.5620 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6380 -1.8750 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3559 2.8305 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C#N)Cl
+ OpenBabel08191913473D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 0.9138 0.0440 0.0252 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6938 0.0440 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OC(C(=O)c1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+ -1.0768 -1.7706 3.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7563 -0.5641 3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1353 -0.6738 3.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8224 -1.8010 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0930 -2.9570 3.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7282 -2.9272 3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7235 0.9400 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6504 0.5705 6.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2814 0.3664 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6579 0.2186 3.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8923 -1.8091 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5921 -3.8983 3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1854 -3.8444 3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
+ OpenBabel08191913473D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+ -0.2821 -4.2253 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7057 -4.9842 2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2644 -5.3891 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O
+ OpenBabel08191913473D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0094 -0.0799 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2994 -1.2605 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0467 -3.6244 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1548 -3.5246 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5264 -2.2625 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7712 -1.1291 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9989 -4.4959 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4971 -3.0719 -3.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3674 -2.4460 -5.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9348 -1.8230 -7.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9233 -3.8178 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3086 -4.0192 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5949 -2.8937 -5.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 9 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1nc2[nH]c3c(c2cc1C)cccc3
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0739 0.0058 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6172 -0.5918 1.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2925 -2.8309 4.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4936 -2.0454 3.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0739 0.0058 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3856 -0.6780 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1
+ OpenBabel08191913473D
+
+ 34 36 0 0 1 0 0 0 0 0999 V2000
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+ 4.9587 -0.5883 2.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7052 -0.4254 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4240 0.7050 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1040 2.1374 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCCC(=O)N(c1snc2c1cccc2)C
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3
+ OpenBabel08191913473D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ -1.9950 -2.0415 -2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6700 -3.3479 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C
+ OpenBabel08191913473D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0820 0.0565 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5753 -0.4499 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9447 -0.4499 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3014 -1.0889 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3014 -0.8064 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3014 0.5456 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1c(Cl)ccc(c1Cl)Cl
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ -1.3960 -1.7450 -0.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6740 -0.3090 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5500 0.7680 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3380 0.6710 -0.0210 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9740 1.9120 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4720 1.9800 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3230 0.8950 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7380 -0.2560 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8440 -1.5960 0.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1160 0.9800 -0.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5544 2.8081 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9160 2.9526 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F
+ OpenBabel08191913473D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
+ 2.1370 -0.0110 -0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7800 -0.0010 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2340 1.1920 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9460 0.0020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2590 -1.1770 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1270 -1.1860 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCSCSP(=S)(OCC)OCC
+ OpenBabel08191913473D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(CC(=O)C)(C)C
+ OpenBabel08191913473D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl
+ OpenBabel08191913473D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)c1ccccc1c1ccccc1
+ OpenBabel08191913473D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cccc(c1Cl)Cl
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ -1.8970 -0.2640 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0740 -1.7676 0.9126 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCc1ccc(cc1)Cl
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 4.3148 0.4719 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7411 -0.4925 2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0967 -0.1200 3.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0077 1.2143 4.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6240 2.1972 3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2624 1.8065 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4380 1.6660 5.6219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1648 -0.9121 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1648 0.7645 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7956 -1.5193 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4332 -0.8520 4.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6058 3.2279 3.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9425 2.5419 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C
+ OpenBabel08191913473D
+
+ 58 60 0 0 0 0 0 0 0 0999 V2000
+ -2.7550 1.2660 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0330 0.0250 0.0510 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.7080 0.0040 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0490 1.2250 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4520 1.1730 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1710 -0.0280 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4950 0.0640 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3339 -1.1927 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2929 -1.4993 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1959 -2.5119 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9815 -3.3555 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9752 -3.0311 -1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1333 -1.9762 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5565 3.7977 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7487 3.3576 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0277 2.1948 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9818 6.0065 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0810 -1.2570 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8180 -1.2330 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2281 1.2440 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4979 1.3809 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0713 2.0880 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4523 2.1632 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5342 3.1729 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6768 3.9269 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3469 1.9062 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6615 6.4449 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0471 5.7450 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1016 4.7822 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9381 6.2243 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3236 5.5243 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9238 -2.1790 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4333 -2.1953 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5625 -1.2029 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2926 -1.3399 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1652 -2.0639 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 1 30 1 0 0 0 0
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+ 28 58 1 0 0 0 0
+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NN(Cc1ccccc1)Cc1ccccc1
+ OpenBabel08191913473D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0917 0.0396 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6184 0.4386 1.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8516 0.4386 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3583 -0.9596 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6555 -1.1702 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0536 -2.5279 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2216 -3.5515 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9368 -3.2684 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5086 -1.9693 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1084 -0.5006 2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6017 -1.8988 1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6955 -2.1094 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0935 -3.4671 1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2616 -4.4907 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0232 -4.2076 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4514 -2.9085 2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7517 0.6913 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1117 0.0396 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2083 0.7393 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2083 1.1222 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2982 -0.3781 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1015 -2.7400 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5361 -4.5487 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2550 -4.0702 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5190 -1.7694 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1784 -0.5006 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7517 -0.1999 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3382 -1.3173 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1415 -3.6792 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5761 -5.4879 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7050 -5.0093 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4790 -2.7086 2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C
+ OpenBabel08191913473D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9820 0.0757 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2529 0.0757 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3036 -1.1644 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0762 -0.1160 0.0184 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3477 -0.4520 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0804 -2.2183 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8513 -3.5740 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9052 -4.3965 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1846 -3.9513 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4649 -2.6623 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6626 -5.8068 -1.3159 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 7.4899 0.4490 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9091 -0.0814 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1247 -1.1918 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1263 -0.6273 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3176 2.1502 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5821 0.3636 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8522 -3.9472 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9906 -4.6387 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4816 -2.3365 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6034 0.7114 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4304 -1.9845 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1237 -1.5651 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9718 -0.8075 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9745 0.1544 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1253 -1.0006 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4320 -1.4200 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 3 24 1 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 2.9410 -0.7630 0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7580 -0.5380 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7470 -1.4670 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5290 -0.8430 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3760 0.5510 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0530 0.8470 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4840 1.3780 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7400 0.8010 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8820 -0.5680 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7810 -1.4220 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9348 1.6516 0.1908 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.0514 1.1454 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8009 3.0099 0.3090 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.8946 -2.4746 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3705 2.4387 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8662 -0.9861 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9020 -2.4810 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1nc2c(o1)cccc2
+ OpenBabel08191913473D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0431 -0.0876 0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3331 1.0789 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6628 1.7814 -1.4324 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2103 2.7938 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1251 2.6668 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7376 1.5964 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1680 3.6088 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2716 4.6031 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3981 4.7152 -2.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3766 3.8452 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0431 -0.0876 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8703 3.5365 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0603 5.3196 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5220 5.5124 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3019 3.9619 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 9 14 1 0 0 0 0
+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(=C)C)OCCOCCOC(=O)C(=C)C
+ OpenBabel08191913473D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9899 0.0505 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2608 0.0505 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0208 -1.0939 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2608 -2.2384 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8975 1.1099 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9162 -1.8996 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(CSC(=C(Cl)Cl)Cl)N
+ OpenBabel08191913473D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=S)Nc1cccc2c1cccc2
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCC=C
+ OpenBabel08191913473D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913473D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1)Cl
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ -1.4289 -1.1553 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9000 -1.1233 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8975 -0.4035 3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)CN(N=O)C
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1nccc(c1)C(=S)N
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 0.8722 0.7408 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9827 -2.6495 -4.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9946 -4.7232 -3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3429 -2.4270 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1467 -6.3717 -2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0015 -7.1770 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 18 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9382 0.0574 -0.0537 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3082 0.0574 -0.0537 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9212 0.8571 -0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0432 -0.9013 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1894 -0.4330 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0716 -1.4557 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7332 -2.7239 1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5557 -3.1092 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7019 -2.1832 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6058 -3.7027 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9293 -3.3599 4.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0326 -4.0744 4.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5049 -5.1991 4.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0942 -5.5166 2.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1139 -4.7873 2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4229 -6.0632 4.8165 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.7700 -5.7465 5.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8906 -7.2223 4.2557 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.3896 0.6077 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0833 -1.1825 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2954 -4.1467 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7535 -2.4979 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3934 -2.6218 4.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5181 -3.6757 5.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5426 -6.3449 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7567 -5.0962 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 8 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 15 2 0 0 0 0
+ 11 12 2 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M CHG 4 1 -1 2 1 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C
+ OpenBabel08191913473D
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ 0.9134 -0.0227 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2332 0.2328 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2868 0.2328 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9644 -0.1935 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7286 1.6602 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6437 2.4386 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7659 2.6863 -3.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2393 -2.0902 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6871 -0.7058 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9584 -2.7871 -3.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5858 -3.7896 -3.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1750 -2.0853 -3.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1033 -1.6417 -5.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3224 3.4790 -3.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6418 2.8977 -5.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1715 1.5207 -5.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5239 0.5709 -5.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9583 -0.8660 -5.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2654 -0.9317 -4.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3251 -0.4808 -3.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7330 4.7556 -3.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1585 -1.4674 -7.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6301 3.3830 -4.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3784 -0.2236 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9834 -0.0227 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7682 0.4338 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6720 -1.1936 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6720 0.4657 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0265 -0.1526 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6189 1.6815 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9237 2.1004 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2139 1.8023 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5728 3.3872 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2252 -2.8634 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7552 -0.7298 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3107 -0.4177 -2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3877 -1.2194 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0033 -2.7606 -3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7413 -2.3951 -5.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3665 3.5074 -5.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2474 2.8664 -5.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0178 1.2640 -4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2059 1.5181 -5.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7638 0.8248 -6.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5127 0.6141 -5.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2388 -1.4227 -7.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9106 -0.9153 -7.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4668 -2.4875 -7.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6200 2.9779 -4.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6672 4.4312 -4.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2115 3.2305 -5.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 22 46 1 0 0 0 0
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+ 22 48 1 0 0 0 0
+ 23 49 1 0 0 0 0
+ 23 50 1 0 0 0 0
+ 23 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl[C@H](C#N)Br
+ OpenBabel08191913473D
+
+ 6 5 0 0 1 0 0 0 0 0999 V2000
+ 3.3328 -1.6790 0.2815 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7394 -0.0407 -0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.2194 -0.0407 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0415 -0.0407 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3928 0.5149 -1.8443 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0961 0.6409 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 6 1 1 0 0 0
+ 2 3 1 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 4 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0965 0.0051 -0.0257 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8765 0.0051 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3832 -0.5218 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1653 0.2634 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6720 -0.2635 -3.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4026 0.4701 -4.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3289 -1.5754 -3.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5953 1.9079 -1.6189 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0160 -1.9261 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6193 -3.1075 -0.6226 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2460 -2.0644 -1.9373 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4699 1.6651 0.2203 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2332 -0.6219 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6623 -1.9221 -4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 -2.1213 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O
+ OpenBabel08191913473D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0370 0.0586 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5637 -1.2687 -0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9067 -1.9960 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1517 -2.5649 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2443 -3.3969 -3.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4414 -3.3815 -3.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4293 -2.7447 -3.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1405 -2.0203 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7066 -4.0364 -5.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5705 -5.0412 -5.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6005 -5.2235 -6.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7369 -4.2879 -7.3333 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2256 -3.6067 -6.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2231 -2.4773 -6.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9934 -2.7370 -7.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7110 -1.5738 -7.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4769 -0.3667 -6.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2874 -0.1919 -6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5295 -1.2610 -6.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4104 0.6928 -7.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1195 1.9763 -6.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3780 -5.8378 -4.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0108 -7.3091 -4.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9021 -8.1675 -4.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6719 -7.7244 -4.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6804 0.4442 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6804 0.6731 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1070 0.0586 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1758 -2.3909 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4763 -4.0866 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4419 -2.8114 -3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9168 -1.4708 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3575 -3.7274 -7.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4981 -1.6796 -8.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0118 0.7917 -6.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4206 -1.1121 -5.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9830 1.9001 -5.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2249 2.3545 -7.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9316 2.6413 -6.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4218 -5.7156 -4.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1611 -5.4850 -3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4303 -8.6924 -4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 23 25 1 0 0 0 0
+ 25 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1
+ OpenBabel08191913473D
+
+ 29 33 0 0 1 0 0 0 0 0999 V2000
+ 1.0030 0.0987 0.0161 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3730 0.0987 0.0161 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9861 -0.5706 -0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1080 0.9010 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7451 0.9090 2.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4376 1.6628 3.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5028 2.4401 2.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8546 2.4749 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2040 1.6762 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6746 1.6834 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7256 2.4480 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3886 3.3033 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9252 3.3760 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4549 4.2903 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9040 4.3872 3.2661 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3095 3.2458 3.8785 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.0226 4.6546 4.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5295 5.0659 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0330 4.9510 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4836 4.0969 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9098 0.3199 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1391 1.6371 4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1879 1.0692 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0638 2.4046 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1049 5.0905 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8403 2.5975 4.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9748 5.7548 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8734 5.5485 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8876 4.0351 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 18 19 2 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 28 1 0 0 0 0
+ 20 29 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)CC2CCC(CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O
+ OpenBabel08191913473D
+
+207213 0 0 1 0 0 0 0 0999 V2000
+ -2.8456 0.3689 -7.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7179 1.0996 -5.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8251 2.1311 -5.7785 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -5.2518 2.1721 -5.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
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+108207 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3
+ OpenBabel08191913473D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
+ 0.9055 -0.0055 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6174 4.6096 6.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN1CC1
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9556 0.0391 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(Cl)(Cl)Cl
+ OpenBabel08191913473D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 1.0739 -0.0214 0.0639 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4039 -0.0214 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc2c1cccn2
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ -1.6837 -1.0256 -4.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3473 -2.1886 -3.6577 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC/C=C(\C(=O)OC)/C=C(/C=C(/C=C/C=C(/C(=O)C12OC2C(NC1=O)(O)CCO)\C)\C)\C
+ OpenBabel08191913473D
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
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+ 32 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1C[C@@H]1COc1ccccc1
+ OpenBabel08191913473D
+
+ 21 22 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4932 -0.9269 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ -3.3941 -1.3613 -3.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4606 -3.1270 -3.8823 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.1498 -0.6326 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8601 -5.4912 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1685 -6.6823 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0977 -7.3727 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4633 -6.8459 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5193 -5.4041 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4957 -0.6025 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4249 -1.2929 -3.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1446 -1.2254 -3.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN1CCOCC1
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9965 0.0347 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4898 -0.6254 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6492 1.5518 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3077 2.1105 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7221 1.9224 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0251 0.5299 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4430 -0.0784 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6398 1.0425 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6398 -0.5084 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5802 -0.6254 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8464 -1.6332 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4118 1.6678 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9205 1.5936 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0958 3.1571 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0886 0.4150 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6138 0.0287 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8658 0.3897 3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6655 -1.1245 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0305 -0.0414 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4271 3.8797 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8507 5.0517 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7943 3.2014 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3448 3.4008 -2.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8516 3.9916 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5177 5.2635 -1.8660 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7377 5.6180 -3.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2829 4.4453 -3.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5999 4.5606 -5.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3937 5.7466 -5.8211 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8912 6.8194 -5.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5647 6.7871 -3.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2851 1.4303 -4.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6237 5.8331 -6.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7491 7.7309 -5.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1705 7.6614 -3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1477 1.9669 -4.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5274 1.4645 -4.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5512 0.4119 -3.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1NC(=O)c2c1cccc2
+ OpenBabel08191913473D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
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+ -0.2680 -0.6870 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2660 0.7010 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4430 1.4220 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6300 -0.6870 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4470 -1.4060 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5629 -1.2104 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4458 -2.4753 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCNC(=O)c1ccc(cc1)Cl
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2
+ OpenBabel08191913473D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1
+ OpenBabel08191913473D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
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+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1=C(C(OC1=O)C)c1ccccc1
+ OpenBabel08191913473D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0300 0.0320 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5566 -0.8226 1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8997 -2.2005 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8058 -3.1956 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8248 -4.1094 3.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0499 -5.0090 3.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0227 -2.4665 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4254 -2.7462 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3836 -1.8391 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7047 -0.8452 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6885 -1.6020 2.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6733 1.0264 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6733 -0.3186 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8521 -3.5399 4.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9335 -4.4073 3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0702 -5.6035 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0463 -3.5732 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5248 -1.8089 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9839 -0.5377 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1814 -0.1028 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4312 -1.4939 3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(F)(F)F
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0243 -0.0864 -0.0441 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8043 -0.0864 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3110 1.1897 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8676 2.2421 -0.0145 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6410 1.1897 -0.6962 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1609 -0.1380 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1ccc(cc1)Cl
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0521 0.6093 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4353 -0.6011 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5183 1.0609 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4965 -1.0800 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 41 45 0 0 0 0 0 0 0 0999 V2000
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+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(C(=N)N(C)C)C
+ OpenBabel08191913473D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1
+ OpenBabel08191913473D
+
+ 48 54 0 0 0 0 0 0 0 0999 V2000
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+ 33 34 1 0 0 0 0
+ 33 47 1 0 0 0 0
+ 34 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C
+ OpenBabel08191913473D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
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+ 2.2159 0.0586 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5974 -3.4621 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9490 -4.2273 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3826 -2.8845 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3615 -2.1092 -3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6279 -1.0445 -2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5789 0.3295 -4.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2941 -3.1213 -3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0433 -1.4215 -4.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4225 -4.0208 -2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7058 -5.6902 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7509 0.7147 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1560 -1.4620 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4580 -2.0583 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4449 -2.9141 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2311 -4.0816 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8414 -3.5587 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6364 -4.7205 -3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7328 -3.8939 -4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8743 -3.5495 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8149 -0.7762 -3.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4713 -2.1589 -4.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3238 -0.8452 -4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0088 -4.2964 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6694 -5.8381 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9819 -6.2972 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2
+ OpenBabel08191913473D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7950 1.2130 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5180 1.6660 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7861 -4.9171 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1508 -6.2455 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4424 -7.0502 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2269 -10.6915 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2625 -12.7782 -2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5031 -13.4319 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1043 0.0234 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5455 -13.1887 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -10.7592 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9594 0.7134 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(CC1O)n1ccc(=O)[nH]c1=O
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0631 -0.0367 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5898 0.0581 1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0965 -1.1292 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0965 -1.1292 2.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0965 -1.1292 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0965 -1.1292 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0965 -1.1292 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0965 -1.1292 2.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0631 -0.0367 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9465 0.9652 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4802 0.0581 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 28 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCc1cc(N)cc(c1N)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9984 0.0140 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5251 1.3057 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0318 1.6707 1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5518 1.6707 1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2503 2.8615 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5741 2.8693 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2837 4.1567 1.8339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 1.7470 1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2538 0.4740 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5442 -0.8133 1.8264 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4256 -0.7235 1.8450 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.7886 -1.9363 1.8430 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9984 0.0140 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8818 2.0220 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5449 1.3057 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6751 2.6441 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7158 3.7884 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3428 1.7904 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0715 -1.6864 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5244 -0.8334 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)c1ccccc1C
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0024 0.0825 -0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7216 -1.0879 -1.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0578 -3.6471 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4924 0.9371 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8863 -3.5992 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2760 -5.7306 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9080 -3.8385 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9448 0.0540 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2348 1.2142 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8703 2.2526 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2852 1.2142 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9977 0.6900 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3477 0.7539 0.8216 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.9920 0.2660 1.8088 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -4.0461 1.3786 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3636 1.8365 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9713 1.7191 -1.3961 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.3664 2.0887 -2.4635 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -4.0801 2.4236 -2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4319 2.5589 -2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1054 2.1153 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4407 1.5110 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9448 0.0540 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4562 0.2262 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5754 2.7597 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9844 3.0177 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1647 2.2499 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9674 1.1459 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 21 1 0 0 0 0
+M CHG 4 6 1 7 -1 10 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1=C(C)C(OC1=O)C(C)C
+ OpenBabel08191913473D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9132 0.0269 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2763 0.3803 3.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9403 0.7752 3.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1079 0.9297 3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0605 1.0655 5.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2687 0.8086 5.9799 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0820 0.3720 4.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2261 0.0828 5.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5365 2.4808 5.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9199 2.6795 5.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5968 2.7034 7.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5565 0.6532 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8948 0.2792 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4492 1.9434 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8218 0.6780 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7774 0.4173 5.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8552 3.1806 5.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6011 1.9797 5.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2550 3.6759 5.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)CC(O)(C)C
+ OpenBabel08191913473D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cc(ccc1N)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C
+ OpenBabel08191913473D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O
+ OpenBabel08191913473D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)Sc1ccccc1
+ OpenBabel08191913473D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(C(=C)Cl)Cl
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)N(N=O)CC
+ OpenBabel08191913473D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2cccnc2c(c1)C(=O)O
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
+ OpenBabel08191913473D
+
+104103 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(CCO)CCO
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)CBr
+ OpenBabel08191913473D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClN1C(=O)N(C(C1=O)(C)C)Cl
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ 0.2340 3.4484 -3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2989 1.6695 -3.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9174 0.9606 -5.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2015 2.5634 -7.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3134 1.9680 -10.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O
+ OpenBabel08191913473D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 2.2171 0.0282 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9596 0.7997 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3381 0.8250 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8590 1.4785 -2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9842 1.8954 -3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3508 1.7523 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1334 1.3490 -1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8860 2.8513 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7153 -0.0245 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5874 0.5072 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0049 0.2765 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3621 2.3140 -3.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0408 2.1825 -3.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8516 2.6390 -3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCc2c1ccc1c2c(C)cc2c1cccc2
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0180 -0.0777 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2889 -0.0777 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1744 -1.2994 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6100 -0.7557 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4926 0.7500 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1539 1.1157 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7976 2.4813 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7626 3.4593 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9855 -1.9294 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1577 -1.1027 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9071 -0.5664 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9085 -0.5689 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3674 -0.1686 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc(c1)C(=O)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4707 2.5271 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7415 2.5285 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5792 4.0676 -0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4767 0.0099 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F
+ OpenBabel08191913473D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9264 -0.0089 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2164 -0.8871 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3036 -0.8871 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9820 0.3260 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3682 0.3492 -0.8050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1324 1.6056 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8004 2.1979 -2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4889 -0.8616 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0750 -0.8747 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3753 -2.0988 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9700 -2.0789 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3193 -3.1705 -0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1066 -3.3000 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4723 -3.2684 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1733 -2.0682 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6933 -2.0777 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7031 -0.7487 -1.4035 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4476 -3.3892 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4548 -2.7330 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1476 -4.4141 -0.7513 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9264 -0.0089 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4330 1.2444 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8329 2.1553 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2705 3.1543 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7403 2.3107 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1568 1.5457 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7055 1.9941 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7877 2.1067 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5933 -4.2387 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2229 -0.7939 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6670 -0.4480 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2006 -3.7196 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9051 -4.2979 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2014 -3.0509 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3505 -2.2828 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC(=O)C(=C)C)C
+ OpenBabel08191913473D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9167 -0.0351 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4100 -1.4291 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8833 -2.3490 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2794 -2.5273 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1053 -1.8636 0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7861 -3.5121 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9021 -4.2226 2.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2805 -3.7029 2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1100 -1.4291 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5600 0.2531 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5600 0.6581 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9867 -0.0351 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7667 -1.7172 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2587 -4.9158 3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8501 -4.0882 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7233 -4.0417 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7233 -2.7722 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4468 -4.4292 2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4667 -0.7359 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4667 -2.4104 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4666 -1.1410 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c(c1)O)C(=O)O
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 2.3910 -0.9530 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1920 -0.2480 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1940 1.1260 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2120 1.0940 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1850 -0.2720 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0150 -0.9750 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3810 -0.9590 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5444 1.8245 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6304 1.1647 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5756 3.2441 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2610 -0.4600 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1204 1.6611 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0321 2.8929 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0274 -2.0449 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2460 -0.4574 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4522 3.7247 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)F
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9341 -0.0753 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1991 0.7103 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5434 0.7200 -2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1116 1.7827 -3.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8091 2.5952 -2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3795 2.4058 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7498 1.5423 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2099 3.6072 -3.5287 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4241 -0.6203 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9541 -0.0753 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1258 -0.0750 -2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5403 1.9239 -4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2855 2.9107 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0306 1.5570 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOCCOC(=O)C
+ OpenBabel08191913473D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0786 0.0365 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5719 1.1163 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0453 2.3829 0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4653 2.3830 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9719 2.1068 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1025 0.5946 2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5958 -0.7613 2.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4981 1.1163 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9286 0.9219 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8219 1.6229 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8219 3.3374 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0419 2.1068 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6153 2.8669 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9525 -1.5214 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9525 -0.9557 3.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4742 -0.7613 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C(Br)(C)C)Nc1ccccc1
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9620 -0.0311 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2329 -0.0311 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9929 1.2707 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1197 1.6104 1.4594 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8668 1.1665 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0051 2.4133 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9679 -1.2901 0.2757 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2329 -2.5492 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6293 -3.4305 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0450 -4.7147 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9688 -4.9908 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5888 -4.0495 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1993 -2.8194 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2516 0.9810 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4018 2.0829 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5621 0.3622 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3900 2.2278 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3900 2.4866 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5401 3.3297 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9879 -1.2901 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3152 -3.1644 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5072 -5.5180 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4236 -5.9020 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1952 -4.2742 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8385 -2.0724 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 12 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nn1c2ccncc2c2c1cccc2
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0684 -0.0643 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3584 -1.0362 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6011 -2.3478 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6430 -3.1414 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6526 -4.4836 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6425 -5.0987 -1.2235 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3823 -4.3653 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4247 -2.9839 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3384 -1.9239 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7630 -0.6956 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4367 0.4993 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5706 0.5058 -2.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1099 -0.6181 -2.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5297 -1.8326 -2.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5584 0.6339 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0884 -0.0643 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4274 -2.6876 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4488 -5.0767 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1526 -4.8467 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0490 1.4139 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0717 1.4380 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0195 -0.5456 -3.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9742 -2.7076 -3.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1CCC2(CC1)CO2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ -2.0700 0.0000 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 -1.2140 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0140 -1.2900 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7680 -0.0000 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0140 1.2900 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 1.2140 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1762 -1.1852 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9424 -2.0744 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1841 -1.4029 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5461 -2.1304 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1841 1.4029 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5461 2.1304 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9424 2.0746 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1759 1.1848 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9370 0.6176 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8881 -0.8737 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1scc(n1)c1ccccc1
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 2.1260 0.0590 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8100 -0.1810 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3370 1.1300 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6050 -0.0270 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1070 -1.2770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0031 -2.5047 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8893 -2.6770 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8639 -3.6765 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7698 -4.6159 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8286 -4.4205 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9253 -3.3889 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4692 1.0195 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6476 0.2127 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8412 -2.1060 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7381 -3.6709 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3963 -5.4832 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7950 -5.0805 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1521 -3.2972 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(CCl)Br)Br
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9391 -0.0610 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4324 1.3089 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3476 0.5804 -2.7428 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2858 3.3962 -2.3090 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5276 1.3089 -0.3699 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5824 -0.7996 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5824 -0.2868 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0091 -0.0610 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7891 2.0475 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7891 0.8062 -3.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCOc1ccccc1OCC(CNC(C)C)O
+ OpenBabel08191913473D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0947 0.0308 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5258 -0.5592 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7155 -0.6246 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2437 -1.9961 -0.7211 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3942 -2.0594 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9544 -1.6570 -3.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9404 -3.4776 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4622 -0.1383 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2590 -1.3670 -3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3510 -1.2107 -5.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5168 -2.6338 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1919 -2.3260 -3.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7919 -1.7031 -3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7779 -3.5236 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1779 -4.1465 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2960 -1.8681 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0786 1.3553 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3717 2.5000 -0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9526 2.4578 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2835 1.5899 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2560 3.2981 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7722 3.9826 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(C(Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9072 -0.0362 0.0086 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6872 -0.0362 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0438 0.7761 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCOc1ccc(cc1N)N
+ OpenBabel08191913473D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9043 0.0228 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3976 0.5651 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9042 1.9850 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4309 2.8049 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7740 2.4984 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1111 3.5037 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4032 3.2575 -3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3755 1.9341 -3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5476 -0.9768 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9743 0.0228 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6724 0.5650 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7543 -0.0528 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5476 2.3667 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9742 1.9850 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6579 4.0795 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9075 -0.1145 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2828 -0.7920 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1387 0.4034 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6755 0.7567 -5.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1C
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -3.3520 0.0250 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0050 -0.0090 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2760 1.1930 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8838 -0.8452 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8392 0.9209 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8087 -2.1693 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8025 2.1243 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)CN(c1ccccn1)CCN(C)C
+ OpenBabel08191913473D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9882 0.0877 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1435 -9.4814 1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2
+ OpenBabel08191913473D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)NO
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0726 -0.0211 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5660 0.6498 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1647 0.0022 -2.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913473D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
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+ -0.5428 -2.5540 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2836 2.0445 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3
+ OpenBabel08191913473D
+
+ 28 32 0 0 0 0 0 0 0 0999 V2000
+ 3.4590 -0.0470 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7390 -2.4250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8670 -1.2220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6936 -2.4976 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4989 -3.7414 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4590 -0.0460 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7140 1.2190 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5284 -0.0121 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2575 2.1407 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1929 3.4538 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1929 3.4538 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4490 -2.1199 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2738 -3.3518 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2069 -3.4505 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9639 -4.6680 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5284 -0.0108 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2573 2.1408 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2ccc(cc2nc2c1cco2)O
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0373 -0.0851 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9070 0.8245 -2.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0302 1.1558 -3.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3451 0.6583 -3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2858 1.0099 -3.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9921 1.8564 -4.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7471 2.3714 -5.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2765 2.0452 -4.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5298 2.1873 -3.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1580 1.2888 -2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2501 1.1153 -1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3055 1.8364 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8891 2.4869 -3.2816 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0184 2.1881 -5.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6806 -0.9219 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6806 0.8212 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1073 -0.0851 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5994 0.0076 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2796 0.6271 -3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5455 3.0196 -5.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3150 0.5154 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3028 1.8651 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9387 1.8158 -5.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4707 2.5271 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8310 2.5285 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCCl
+ OpenBabel08191913473D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0947 0.0216 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4913 1.0673 -1.3725 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0947 2.7580 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5013 3.3923 0.4126 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7380 -0.9779 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7380 0.4029 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1647 0.0216 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1647 2.7580 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7380 3.3762 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1
+ OpenBabel08191913473D
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
+ 0.9819 0.0909 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2528 0.0909 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0128 -0.7955 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9866 -1.6207 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2774 -2.6796 -2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2847 -1.8501 -3.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6845 -0.9107 -2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7403 -0.0318 -2.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4045 -0.0513 -4.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4073 0.9766 -4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7567 2.3118 -4.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3113 3.2074 -4.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4293 2.8872 -5.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6841 1.5518 -5.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7407 0.6117 -5.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8862 -1.9343 -4.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3553 -2.7828 -5.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5754 -0.9549 -6.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7438 -4.7547 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2864 -2.9930 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8530 -2.7842 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 53 1 0 0 0 0
+ 29 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1Cl)NOS(=O)(=O)O
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ -0.4670 -2.1270 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2850 -0.9590 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6930 -1.0380 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4580 0.1000 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8830 1.3770 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4740 1.4340 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2860 0.2980 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0200 0.4300 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7059 2.5951 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1062 3.8267 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4072 3.6334 -0.0437 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0090 2.8434 -1.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0273 2.8744 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3413 5.1707 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4858 -2.0776 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0004 -3.0340 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1694 -1.9961 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5239 0.0099 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0109 2.3876 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7233 2.5233 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3348 5.0576 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc(c(c1)C)C
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0326 0.0650 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5760 0.5049 -1.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5312 0.8854 -2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3769 2.0658 -3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2853 2.3836 -4.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3732 1.5806 -4.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5583 0.4157 -3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6223 0.0757 -2.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0326 0.0650 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4269 0.5683 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1432 3.2820 -4.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7471 -0.8304 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7094 -0.8465 -4.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6435 0.0567 -3.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6953 -1.3179 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7920 2.0312 -6.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7563 2.9284 -5.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1018 1.2425 -5.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)c2c(c1)c1ccccc1cc2
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0315 0.0757 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5249 -1.3510 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7970 -1.5929 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2662 -2.8671 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7149 -3.1105 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4069 -3.9514 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9372 -3.7013 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1644 -4.6619 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9669 -5.7617 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4545 -7.0476 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1505 -7.2488 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3086 -6.1487 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0456 -6.3329 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8650 -5.2830 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6749 0.6597 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6749 0.4961 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1015 0.0757 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4562 -0.7680 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2032 -3.6684 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7497 -3.6627 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2118 -2.1719 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4027 -2.1880 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5628 -3.6755 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9944 -5.6259 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0911 -7.8903 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7709 -8.2438 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4285 -7.3263 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8842 -5.4619 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 28 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONC(=O)Cc1cn(cn1)N=O
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9570 -0.0345 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5003 -1.3167 0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4555 -2.4258 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0319 -3.6153 0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9500 -2.1501 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3172 -1.5089 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1594 -0.1940 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4523 -0.0631 -2.5919 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7581 -1.2491 -3.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6738 -2.1089 -2.0901 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4305 1.1420 -3.3426 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1243 2.1975 -2.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9570 -0.0345 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5025 -1.5017 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2084 -1.4876 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4850 -3.0700 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8639 0.5823 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0367 -1.4721 -4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 11 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 18 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#C/C(=C(/C#N)\N)/N
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0868 -0.0277 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3478 -0.0277 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8678 -0.0277 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5480 -0.8436 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0680 -0.8436 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3290 -0.8436 0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8130 -1.7252 1.8094 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6028 0.8540 -0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7930 -1.7252 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3230 -2.3370 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0928 1.4657 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6228 0.8540 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 5 6 3 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C
+ OpenBabel08191913473D
+
+ 30 29 0 0 1 0 0 0 0 0999 V2000
+ 0.9617 0.0922 -0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4884 -1.0800 0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9950 -2.3069 -0.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.5150 -2.3069 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9884 -2.3329 1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4184 -0.9526 2.0724 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9285 0.3108 1.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8879 -0.9526 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0217 -0.9858 3.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5217 -3.4791 0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9950 -1.1078 2.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5217 0.0384 2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0917 1.4500 1.9871 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5816 1.4780 0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4884 2.9110 2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9617 0.0922 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5816 -1.0800 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6384 -2.2873 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8717 -3.1706 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8717 -1.4236 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6650 -1.8690 4.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0917 -0.9858 3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6650 -0.1221 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8550 -3.4974 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6384 -1.9911 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0650 -1.1078 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5816 2.9110 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8450 2.8914 3.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8450 3.7943 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)/C=C/c1c[nH]cn1
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0583 -0.0704 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3483 0.5373 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9838 1.0812 1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1717 0.5373 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8519 -0.0449 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3719 -0.0449 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1545 -1.1206 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4606 -0.6983 -0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4055 0.6332 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1748 1.0587 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0583 -0.0704 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7067 0.9952 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3169 -0.5028 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8217 -2.0985 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3010 -1.2602 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2681 1.2462 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9190 0.0409 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4457 1.1986 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9524 2.4416 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9524 2.4416 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9524 2.4416 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9524 2.4416 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9524 2.4416 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9524 2.4416 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan Br 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9190 0.0409 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8024 1.1960 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6243 1.1986 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc([N+](=O)[O-])c(cc1F)N
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9753 -0.0792 0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2403 -0.8774 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6660 -2.2121 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2986 -2.8400 -2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9684 -4.0810 -2.8009 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.6478 -4.6294 -3.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9509 -4.6247 -2.0161 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -0.6340 -2.3240 -3.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2812 -1.1470 -2.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7204 -0.3554 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1447 0.8886 -1.4967 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0097 -2.9764 -4.3936 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4653 0.4746 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9953 -0.0792 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2605 -2.7325 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1938 -0.8481 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5391 -3.8332 -4.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7411 -2.5722 -4.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1
+ OpenBabel08191913473D
+
+ 36 38 0 0 1 0 0 0 0 0999 V2000
+ 0.9091 -0.0052 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4025 0.8282 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3282 1.8453 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7576 0.4576 2.5847 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6027 -0.7189 2.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2448 -1.5958 3.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2650 -2.5101 4.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3157 -2.7872 3.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5767 -1.9202 2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6911 -0.9206 2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1877 -4.0045 3.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9135 -4.7881 4.6718 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3877 -4.2846 2.8196 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 5.7785 -3.8829 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9806 -3.5556 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9917 -3.7592 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1250 -4.5106 -2.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9882 -4.8571 -1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8485 -4.5765 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5525 0.4123 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5525 -1.0092 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9791 -0.0052 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4176 1.0168 3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2839 -1.5830 4.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1794 -3.0118 5.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4838 -2.0217 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8801 -0.2990 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3230 -5.3207 3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8849 -2.7519 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8243 -3.1827 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3029 -4.8310 -3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1960 -5.3538 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9824 -4.9201 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CC[C@@H]2[C@@H](C1)CCCC2
+ OpenBabel08191913473D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ 2.5320 -0.6990 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5220 0.7230 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2690 1.4340 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0070 0.7200 0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0050 -0.7400 -0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.2800 -1.4390 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2650 -1.4560 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5280 -0.7130 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5240 0.7260 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2750 1.4440 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0170 0.7227 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0186 -0.7617 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3023 -2.3860 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2727 -1.5391 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2802 -2.4182 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2519 -1.5419 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5690 -0.7017 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3776 -1.2158 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3762 1.2282 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5628 0.7345 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2681 2.4117 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2897 1.5161 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)ccc1c2ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0723 0.0349 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5657 1.4301 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5879 1.6346 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0030 2.8967 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2626 3.9977 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6735 5.3691 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8310 5.6154 2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2280 6.8824 2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4519 8.0276 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2780 7.8069 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4721 8.9001 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0662 10.1665 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0846 10.3851 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8383 9.3391 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1562 0.7926 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8917 3.0424 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4147 4.7884 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1126 7.0395 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3594 8.7450 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6413 11.0023 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3829 11.3866 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7198 9.5196 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 31 1 33 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC
+ OpenBabel08191913473D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 1.0652 0.0592 0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3262 0.0592 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.4250 2.6006 11.2381 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4176 1.5897 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2513 1.7231 3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7366 2.7683 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC
+ OpenBabel08191913473D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9572 -0.0902 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4838 1.1883 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0605 1.5480 1.9836 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2859 2.2365 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8918 2.9888 4.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6005 -0.3127 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6005 -0.8311 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0272 -0.0902 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2350 -4.1904 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3949 -1.8899 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8596 -5.1658 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7288 -4.5407 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6525 -4.0371 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0082 3.8497 3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1428 2.7201 4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2485 3.2113 5.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(N)c(c(c1)Cl)O
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0961 -0.0275 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8761 -0.0275 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5747 1.1632 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8985 1.1710 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6080 2.4584 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5981 0.0487 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9647 -1.1790 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5782 -1.2242 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9156 -2.6838 0.0098 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0402 2.0901 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0616 -2.1612 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5516 -0.7387 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O
+ OpenBabel08191913473D
+
+ 35 38 0 0 1 0 0 0 0 0999 V2000
+ 1.0952 -0.0296 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6219 -1.3082 0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5136 -2.3605 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0693 -3.5927 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3168 -3.9380 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2493 -2.9207 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8201 -1.4902 -0.0800 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6679 -0.6424 0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5519 -3.2314 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9615 -4.5464 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0764 -5.5898 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7049 -5.2785 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2642 -6.3020 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0855 -7.5934 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4451 -7.9777 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4588 -6.9972 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7379 -7.4309 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0391 -8.7654 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0911 -9.7061 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8042 -9.3256 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3372 -9.1941 -0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0952 -0.0296 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6411 -1.3965 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5213 -2.1119 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7124 -4.3308 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8896 -1.2372 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5987 -0.8836 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2550 -2.4421 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9669 -4.7622 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2989 -6.0483 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6744 -8.3351 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4863 -6.7174 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3711 -10.7340 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0762 -10.0485 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5640 -10.1680 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0602 -0.0784 -0.0151 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4302 -0.0784 -0.0151 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0433 0.4407 -0.9414 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1652 -0.7008 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3250 -0.0626 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1137 -0.6242 2.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3216 0.0719 3.0234 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.0180 -0.4286 3.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6694 1.2798 2.4786 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.7518 -1.8693 3.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6162 -2.5011 2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8177 -1.9597 1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6482 -2.7536 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2355 -3.7983 3.2116 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.9176 -4.2980 4.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1186 -4.4488 2.7576 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.6105 -2.4715 4.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6056 0.8825 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0020 -3.6754 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9616 -2.9587 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1532 -2.1887 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4065 -3.4072 4.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4367 -1.9721 4.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 17 22 1 0 0 0 0
+ 17 23 1 0 0 0 0
+M CHG 6 1 -1 2 1 7 1 9 -1 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O
+ OpenBabel08191913473D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9787 0.0496 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2049 0.0496 -0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9149 1.2012 -0.5155 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1799 2.3934 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5471 3.5751 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9449 3.4972 1.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0754 3.5070 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5219 3.6977 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1619 4.9618 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6370 5.0888 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0882 4.9253 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6693 4.9765 -0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0921 4.0830 -2.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3849 1.2012 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8916 0.9655 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6222 -0.0430 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4384 2.6124 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4849 4.2736 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4001 2.5499 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0412 2.9487 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5886 3.6150 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5724 5.7475 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3661 6.0517 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4574 5.7152 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3195 4.2397 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3435 3.1815 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2906 4.3235 -3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7416 0.4224 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7416 2.1459 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8819 1.7172 2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1nncc2c1ccnc2
+ OpenBabel08191913473D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9320 -0.0606 0.0412 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7120 -0.0606 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3708 1.0836 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6874 1.1369 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4263 0.0351 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7787 -1.1930 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3695 -1.2027 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7311 -2.4356 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5046 -3.5459 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8549 -3.5131 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4647 -2.3736 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4948 0.0913 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7235 -2.5383 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0564 -4.3790 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5160 -2.3611 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 11 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9540 -0.0806 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4807 0.0837 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8237 1.2479 -2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5544 2.1429 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3170 1.4237 -3.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1019 1.8207 -4.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2802 1.8053 -5.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9715 1.4272 -5.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9460 1.1798 -3.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1024 0.7336 -3.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7672 -0.4495 -3.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0048 -0.5829 -2.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3639 0.1251 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6251 1.2458 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4748 1.5128 -2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1750 1.2941 -6.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1263 0.4033 -7.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1699 0.5731 -8.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2889 1.2341 -7.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2969 2.0454 -6.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2548 2.0317 -5.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6961 2.1480 -7.0263 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.8554 2.4788 -7.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2116 2.0976 -8.0512 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5973 -1.0095 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5973 0.7246 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0240 -0.0806 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3798 -1.1949 -3.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6981 -1.3080 -2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1885 -0.1627 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9474 1.9246 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8736 2.3563 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3681 -0.3453 -7.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0438 0.1354 -9.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1434 1.1398 -8.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1265 2.7003 -6.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3140 2.6207 -5.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 24 1 0 0 0 0
+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1cc1ccccc1c2
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0031 -0.0910 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2681 -1.1400 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6079 -1.5465 2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0324 -2.6237 2.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0167 -3.3087 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3657 -2.9045 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7185 -1.8156 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0894 -1.4280 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6711 -2.3997 -2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6103 -2.2918 -3.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1957 -3.2650 -4.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8365 -4.3441 -3.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8994 -4.4589 -2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3184 -3.4897 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3670 -3.5745 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4931 0.6370 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0231 -0.0910 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3698 -1.0240 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2336 -2.9296 3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5051 -4.1476 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9341 -0.4267 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1127 -1.4594 -3.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1523 -3.1821 -5.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2855 -5.0933 -4.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3959 -5.2945 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1368 -4.1281 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCC(C(=O)O)N
+ OpenBabel08191913473D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0693 0.0302 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4659 -1.3720 -1.0381 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0693 -1.2308 -2.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5626 0.0653 -3.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0693 1.2428 -2.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7999 2.1276 -3.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7262 1.3543 -1.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0526 0.1800 -4.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7126 -0.0532 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7126 0.9426 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1393 0.0302 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1393 -1.2308 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7126 -2.0597 -3.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5074 0.0653 -3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0596 2.1290 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7126 1.0497 -5.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0726 0.1800 -4.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 8 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913473D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1
+ OpenBabel08191913473D
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+ 36 38 0 0 0 0 0 0 0 0999 V2000
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+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4562 -0.3211 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4650 1.7234 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7689 3.7539 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1292 4.5113 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0913 2.3390 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5087 6.3949 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4070 6.5870 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6222 8.0989 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4400 7.7227 2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2989 6.8030 3.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8134 5.6661 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2cc3OCOc3cc2nc2c1cco2
+ OpenBabel08191913473D
+
+ 27 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0430 -0.0703 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5697 -0.0161 -1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9127 1.0835 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0300 1.5096 -3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3429 0.9968 -2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2894 1.4468 -3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6062 0.9221 -3.7639 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6110 1.3790 -4.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0359 2.8411 -5.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0037 2.4101 -4.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7612 2.9462 -4.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2682 2.5219 -4.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5591 3.0487 -4.1720 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5252 2.5805 -3.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1618 1.5607 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2583 1.3094 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3087 2.0935 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8847 2.8628 -3.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6864 -0.9636 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6864 0.7822 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1130 -0.0703 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5911 0.2573 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3140 1.1719 -5.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5315 0.8760 -4.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5657 3.6848 -5.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3296 0.6133 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3080 2.0815 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 20 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c3c2C=Cc3ccc1
+ OpenBabel08191913473D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9288 0.0546 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2087 0.3155 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9288 0.5765 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1688 0.8519 3.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8645 0.1036 4.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2087 -0.2063 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6077 0.3169 5.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2215 1.2840 6.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0780 2.0867 5.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6029 1.9396 4.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6545 2.9637 4.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5735 3.7026 5.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4477 3.1885 6.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1617 3.4455 7.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3180 2.6522 8.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8350 1.6443 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9988 0.0546 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8613 0.3155 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9988 0.5765 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7437 -0.4002 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4410 -0.3035 5.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3807 3.0963 3.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2107 4.5216 6.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1888 4.2505 8.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7684 2.9088 9.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6776 1.1035 7.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 14 24 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC(=O)n1ncc(c(c1=O)Cl)Cl
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9901 -0.0932 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4834 -0.4723 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9901 0.5350 2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4834 1.9214 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0366 1.9214 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6720 2.6950 2.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7716 1.0266 1.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9168 1.5323 0.5163 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7025 0.7579 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4210 -0.5178 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2914 -1.0904 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4488 -0.3093 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4044 -0.8065 1.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9217 -2.8085 -0.1524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5104 -1.5087 -1.4212 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6334 0.8828 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6334 -0.8022 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0601 -0.0932 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5866 -0.4723 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8401 -1.4483 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6334 0.2681 3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0601 0.5350 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8401 2.6305 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8401 2.1883 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5867 1.1742 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 11 14 1 0 0 0 0
+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0677 0.0259 0.0689 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4377 0.0259 0.0689 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1727 1.0791 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4925 2.0538 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2525 3.1429 2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2979 3.7421 1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7004 4.7566 2.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8645 4.6959 3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9402 3.6961 3.3833 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9368 5.5705 4.7471 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1314 5.4346 5.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9041 6.5376 4.8243 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.2427 1.0791 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4225 2.0538 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7347 3.5050 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5112 5.4418 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 13 1 0 0 0 0
+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC
+ OpenBabel08191913473D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0257 0.0572 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5191 1.2403 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0257 1.1314 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5191 -0.1605 -2.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0009 -0.1605 -2.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6364 -0.2441 -3.8774 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7359 -0.0638 -1.5106 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0516 -0.0638 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8242 -0.1455 -2.5838 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0957 -0.1197 -2.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1707 -0.0161 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8285 0.0197 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5994 0.1264 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6533 0.1926 1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9327 0.1519 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2130 0.0556 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4106 0.3114 3.2434 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.2621 0.3494 3.6711 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4677 0.3798 4.1122 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -6.2379 -0.1920 -3.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0388 -0.2889 -4.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6571 -0.1508 -2.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8727 -1.3226 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8864 -1.2325 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1036 0.0705 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6691 -0.8522 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6691 0.1338 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0957 0.0572 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5509 1.2403 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8757 2.1497 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6691 1.9642 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0957 1.1314 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8757 -0.2371 -3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8757 -0.9933 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6002 0.1546 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7386 0.1974 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2297 0.0343 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8100 0.7664 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3514 -0.2142 -3.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8717 -1.2936 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7198 -2.2398 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0382 -2.0574 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8874 -1.2615 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1027 0.0994 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4093 0.1339 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9519 0.8953 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 25 46 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(N)c(cc1N)C
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0260 -0.0786 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5526 -0.7085 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8957 -2.0597 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2195 -2.5552 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4417 -3.9420 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7267 -4.4825 0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5108 -4.7481 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2891 -4.2343 2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0538 -2.8899 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4336 -2.4168 2.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7485 -6.2494 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6693 0.9296 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6693 -0.6122 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0960 -0.0786 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0381 -1.8778 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8882 -5.4897 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4568 -3.8505 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3809 -4.8542 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1532 -3.0586 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6716 -1.4467 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9442 -6.5768 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5887 -6.4791 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8800 -6.7490 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N
+ OpenBabel08191913473D
+
+ 29 30 0 0 1 0 0 0 0 0999 V2000
+ 1.0755 0.0567 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6022 1.1468 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1089 2.4507 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.4395 1.9405 0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3737 2.5509 -0.7145 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1cccc(c1)C
+ OpenBabel08191913473D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0339 0.0468 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2034 1.8286 -1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nncc2c1ccnc2
+ OpenBabel08191913473D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9219 -0.0407 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0947 2.2833 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4398 1.9545 -2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3243 3.0515 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8717 4.1501 -3.4812 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5939 4.3825 -3.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7831 0.9411 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3073 3.0274 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2547 5.2433 -4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ncnc2c1ncn2C
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0837 -0.0474 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3487 0.9592 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6585 2.2739 0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1186 3.1804 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2449 2.8131 2.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6246 1.4697 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8122 0.5141 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3990 -0.6680 1.5999 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4938 -0.4908 2.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6447 0.7821 2.6291 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7428 1.3525 3.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1619 -1.2722 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7444 0.9119 4.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc2c(c1C)nc(c(n2)C)C)C
+ OpenBabel08191913473D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9296 -0.0293 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4364 2.5472 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9624 3.8139 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7338 4.2161 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0595 3.3681 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2481 5.4788 -1.6344 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9655 6.2439 -2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1122 5.8303 -2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6123 4.6378 -2.6737 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8860 6.7549 -3.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4521 7.6275 -2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5730 -0.1638 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5299 0.5828 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4716 2.2877 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0061 6.2857 -4.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8485 6.9575 -3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3484 7.6723 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3453 8.2135 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1470 8.1037 -3.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2
+ OpenBabel08191913473D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O
+ OpenBabel08191913473D
+
+ 44 48 0 0 0 0 0 0 0 0999 V2000
+ 0.9339 -0.0745 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2741 1.7360 -3.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5842 0.9909 -4.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3277 1.6049 -5.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9808 -0.0423 -0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5074 0.7489 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0141 0.1713 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5341 0.1713 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2135 -1.0354 2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5926 -0.9242 2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2797 0.2028 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5502 1.3586 2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1855 1.3281 2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4397 2.5874 2.1945 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0356 3.6587 2.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0788 2.5642 2.0384 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9808 -0.0423 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8641 1.7518 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5626 0.7489 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6574 0.7675 3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6574 -0.8315 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7386 -1.9670 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1152 -1.8152 2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3496 0.2109 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0494 2.3005 2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1
+ OpenBabel08191913473D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0017 -1.1625 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2452 -2.4808 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6275 -3.2512 1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5880 -4.2682 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9928 -5.3609 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5380 -5.4347 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9294 -3.9799 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0751 1.3322 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8583 2.2097 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5281 3.4356 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4062 3.7050 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5815 2.7637 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9275 1.5985 0.9418 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0715 -1.1598 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4868 -3.0409 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1930 -2.2880 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5241 -4.5845 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6135 -3.8920 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7003 -5.1703 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5286 -6.2890 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0438 -5.8532 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7932 -6.0619 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4748 -3.5556 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5606 -3.9175 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1829 1.9527 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3703 4.1419 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9393 4.6322 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2784 2.9759 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 20 2 0 0 0 0
+ 19 42 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(C)C)Nc1snc2c1ccc(c2)Cl
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9477 -0.0809 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2186 -1.1217 2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4457 -0.7583 3.5964 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5647 -1.3198 4.4113 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7344 -2.0707 3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4585 -2.6347 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5971 -3.4084 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0102 -3.5283 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3776 -2.8889 3.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4185 -4.5523 3.3407 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2373 2.3969 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2373 -1.4630 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3875 -0.2637 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5478 -0.9750 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9736 -0.6013 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7571 -2.5513 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1208 -3.9399 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7166 -3.0020 4.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CN1
+ OpenBabel08191913473D
+
+ 11 11 0 0 1 0 0 0 0 0999 V2000
+ -0.1403 0.1659 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5758 1.4289 -0.1809 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.8085 2.7937 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5214 2.7013 0.6671 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0096 0.0556 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1850 0.1970 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3107 -0.6634 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9325 0.4338 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5850 3.2246 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0734 3.2029 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2616 2.8971 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccnc2c1cccc2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.3720 0.7070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2360 -0.3560 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7310 -1.6620 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4320 -1.9010 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0180 0.4400 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9580 1.4790 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7270 -0.1380 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8208 2.1557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2929 -0.1889 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4136 -2.4859 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6330 2.4984 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0061 1.9781 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7768 -0.3451 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1926 -2.1812 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N
+ OpenBabel08191913473D
+
+ 45 44 0 0 1 0 0 0 0 0999 V2000
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+ 4.3785 0.8734 -0.9498 C 0 0 2 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)S(=O)(=O)N
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1snc2c1cc(Cl)cc2Cl
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C
+ OpenBabel08191913473D
+
+ 72 74 0 0 1 0 0 0 0 0999 V2000
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+ 28 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOCCOCC
+ OpenBabel08191913473D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+ -0.6725 1.0884 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ -0.5573 -5.0453 -2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3601 -4.0445 -3.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8806 -2.8324 -2.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5650 -4.2294 -3.9739 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.2249 -3.2564 -4.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9506 -5.4889 -4.3505 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.5190 1.9721 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9494 0.4131 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9488 2.3446 3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7782 4.1777 4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0490 -0.9855 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4684 -1.2405 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3013 -4.9357 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6896 -6.0918 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+M CHG 4 10 1 12 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC(/C=C/C=O)O
+ OpenBabel08191913473D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9444 -0.0693 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4377 -1.4988 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9444 -2.1269 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4377 -1.3254 2.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0823 -1.3254 2.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5889 -2.7549 2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0823 -3.3830 4.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9663 -3.8361 4.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4597 -4.4642 6.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2855 -4.8875 7.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0089 -2.7549 2.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5877 0.4950 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5877 0.3729 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0144 -0.0693 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6323 -1.4988 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7944 -2.0630 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5877 -3.1332 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0144 -2.1269 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7944 -1.7675 3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7944 -0.3190 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4389 -0.7611 3.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4389 -0.8832 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2323 -3.3191 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0303 -3.4687 4.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0183 -3.7504 4.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4077 -4.5499 6.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3423 -2.2276 3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 9 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO
+ OpenBabel08191913473D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0069 0.0897 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5336 -0.4588 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0403 -1.8845 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2453 -2.4061 2.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3759 -1.7260 2.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8779 -3.5494 3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3099 -5.4826 4.5053 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.2453 -1.3629 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8781 -2.1685 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4820 -2.0622 -1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0069 0.0897 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8903 0.1315 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5364 -0.4588 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6836 -2.2978 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6836 -2.4748 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5900 -0.7170 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2299 -2.1503 3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9388 -3.9919 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3423 -4.9896 5.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8164 -3.1858 6.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7167 -4.1536 5.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0579 -2.6110 5.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9868 -0.3361 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2973 -1.4430 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4131 -1.7888 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1366 -3.1953 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9820 -2.4170 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccc(cc1)NO
+ OpenBabel08191913473D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0417 -0.0411 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5350 0.7588 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0083 2.0944 1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9151 3.3731 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0795 2.9719 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5214 1.9390 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1955 1.6142 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5269 3.2278 0.7559 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0469 4.2736 1.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6850 0.4023 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6850 -1.0475 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1117 -0.0411 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5350 0.7588 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8917 0.3153 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3525 3.8499 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6078 4.6729 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1260 1.3754 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7967 0.7580 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1441 2.6268 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3081 4.7540 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC
+ OpenBabel08191913473D
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
+ 1.0474 -0.0572 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5408 0.6907 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0308 2.0762 1.1202 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5408 2.7995 2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0474 2.1148 3.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9955 1.0603 7.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5008 2.0762 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6908 0.4248 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8877 2.1090 7.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0774 1.3915 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 28 61 1 0 0 0 0
+ 28 62 1 0 0 0 0
+ 28 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C[C@H]2C([C@]1(C)CC2)(C)C
+ OpenBabel08191913473D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
+ 0.9187 -0.0312 0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8958 0.5239 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0062 1.3472 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1652 -1.6434 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7340 -2.6574 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0298 -2.0355 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7443 -1.0116 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2543 -0.4777 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1644 -1.7260 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8266 -1.7979 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1120 1.1912 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5549 -0.0982 3.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7439 1.0900 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1
+ OpenBabel08191913473D
+
+ 40 42 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C(=O)c2c3c1cccc3ccc2
+ OpenBabel08191913473D
+
+ 20 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)nc1c(c2)cccc1
+ OpenBabel08191913473D
+
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+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1c2ccccc2-c2c(C1O)c1ccccc1cc2
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl
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+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 48 52 0 0 0 0 0 0 0 0999 V2000
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+ 0.2187 0.9659 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5335 2.2689 1.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2462 3.1008 1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3801 2.6684 2.4602 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7655 1.3328 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9504 0.4546 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5437 -0.7374 1.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6447 -0.6372 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7935 0.5942 2.7772 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8969 1.0775 3.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2159 0.8761 2.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0261 1.9566 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1793 1.7899 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5945 0.5932 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8347 -0.5323 1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6234 -0.3948 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9151 0.3000 4.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0178 -0.4531 5.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0339 -1.1445 6.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0015 -1.1460 7.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8651 -0.4148 6.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8164 0.3263 5.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7005 2.5560 3.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5086 2.9508 5.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2732 4.2193 5.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2070 5.1494 4.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3893 4.8257 3.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6439 3.5066 2.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4437 -0.5717 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3188 -1.4435 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7185 2.9398 2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7903 2.6440 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5299 0.4956 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1762 -1.4978 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0167 -1.2499 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8688 -0.4784 4.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9034 -1.7159 6.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0468 -1.7202 8.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0330 -0.4199 7.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9506 0.9052 5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5506 2.2234 6.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1330 4.4989 6.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0100 6.1645 4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3347 5.5827 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7934 3.2284 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0429 0.0833 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3079 1.3479 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7046 2.2580 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0751 3.7323 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9744 4.9117 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9247 4.7279 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6570 3.3890 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4633 2.8120 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7743 1.6274 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8778 5.6960 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8932 6.8545 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9545 7.0458 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9974 6.0834 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9100 7.8845 0.3042 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.9248 8.9120 -0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8411 7.6964 1.2914 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5329 -0.7941 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5074 2.7435 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4384 3.5127 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0768 0.9238 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6057 5.5506 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9702 7.9435 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2730 6.2350 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCNc1ncnc2c1ncn2C1OC(C(C1O)O)CO
+ OpenBabel08191913473D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9880 -0.0655 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5146 -0.2784 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0046 0.7964 -2.1222 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8498 0.4732 -3.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5327 -0.5513 -4.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3256 -0.8936 -5.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4628 -0.2187 -5.4316 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8498 0.8522 -4.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0274 1.2122 -3.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7335 2.5321 -3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8858 1.7064 -4.6137 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0001 1.7181 -5.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0001 1.7181 -5.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0001 1.7181 -5.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0001 1.7181 -5.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0001 1.7181 -5.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9880 -0.0655 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5554 -0.2784 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7582 1.7664 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0424 -1.7183 -5.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4108 3.3216 -3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3640 0.7619 -5.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC[C@H](c1cccc(c1)O)O
+ OpenBabel08191913473D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ -2.5524 -4.2862 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7351 -3.9932 0.9799 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9204 -2.7954 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4271 -1.4041 0.3864 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9204 -0.4109 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9164 0.4042 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6332 1.3303 2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3465 1.4586 3.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6615 0.6715 2.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3931 -0.3076 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9060 0.8591 3.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8471 -1.4041 0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9126 -4.4590 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1940 -3.4549 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1454 -5.1581 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3450 -3.8285 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3255 -2.5821 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2807 -2.9681 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0704 -1.1239 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9134 0.3158 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4126 1.9549 3.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1345 2.1714 4.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1662 -0.9483 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0677 1.5610 4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1804 -1.6660 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(C(=O)O)CSC(C(Cl)Cl)(F)F
+ OpenBabel08191913473D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0997 0.0021 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6097 -0.3845 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9103 -0.3845 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5137 1.2727 -0.9315 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9103 1.7487 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4170 0.7567 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8236 -0.8730 1.3411 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8237 1.2248 3.3531 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4197 1.7487 0.7072 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3537 2.9664 1.0064 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7597 -0.6636 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1197 0.0021 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9663 0.3138 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8458 -2.9438 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2670 -0.6659 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2670 -1.0828 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4870 0.7567 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 2.7030 1.0960 0.0460 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 0.3070 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1620 -1.0970 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6840 -2.0200 -0.0100 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.8160 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0180 -3.2842 -0.1167 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.0345 -3.9131 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2145 -3.9499 -0.1647 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.2010 -1.1280 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2000 0.2630 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0420 0.9810 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 2.6820 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6980 1.1130 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6640 -2.0280 0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 6 1 8 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)nc([nH]2)N
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0895 0.0419 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6161 -1.0845 -0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9592 -1.2445 -2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2525 -1.0381 -2.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6713 -1.4781 -4.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3437 -1.6892 -4.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0188 -1.5797 -2.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4608 -2.0134 -5.4186 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3493 -2.0153 -6.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6833 -1.7330 -6.1109 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0448 -2.2287 -7.7175 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7328 -0.0060 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0286 -1.7500 -2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4944 -1.7150 -6.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6320 -2.1937 -8.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0254 -2.4284 -7.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 12 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O
+ OpenBabel08191913473D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0782 0.0125 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5715 0.9544 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0782 2.3607 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7076 3.3333 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4147 3.1805 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1102 4.2087 -2.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0849 5.4961 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3856 5.7141 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7035 4.6115 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0645 4.4818 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2823 3.1386 1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6640 2.5736 3.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8393 2.7347 4.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3214 2.3330 5.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3790 1.5803 5.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0330 1.1601 4.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7445 1.7961 3.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8716 1.1839 7.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1798 5.6311 2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2450 6.5872 -2.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7215 0.3394 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7216 -0.9775 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1482 0.0125 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4985 0.9544 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9282 0.6275 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8769 1.9023 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4242 2.1974 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1212 4.0413 -3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3732 6.7014 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1390 3.1580 4.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8185 2.6463 6.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7461 0.3634 4.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3830 1.6552 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6847 0.6052 7.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9270 6.3184 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2386 6.1348 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4550 5.2492 3.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2619 7.5174 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0623 -0.0062 -0.0779 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4323 -0.0062 -0.0779 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0454 -1.0678 -0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1673 1.2665 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2434 1.3962 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0483 2.5318 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6681 3.5740 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5579 3.4037 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7940 2.2658 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4240 4.8921 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5401 5.5590 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4933 6.6046 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9774 7.1648 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7706 6.4906 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9572 5.3841 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4474 0.7008 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0335 2.5471 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2801 4.1675 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8900 2.1842 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9613 5.3064 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8465 6.9666 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5031 8.0963 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2491 6.8295 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7515 4.9146 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 15 24 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O
+ OpenBabel08191913473D
+
+ 51 54 0 0 1 0 0 0 0 0999 V2000
+ 3.1598 -1.1850 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8524 -1.2305 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9508 -2.2428 0.7248 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.1244 -2.7323 -0.6029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1087 -3.6586 -0.9549 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.3163 -4.0608 -2.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5250 -4.7080 -2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8905 -5.8852 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0775 -6.5310 -2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4003 -7.7654 -1.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5197 -8.3268 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9322 -6.0101 -3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6151 -4.7903 -3.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3632 -4.1140 -3.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0344 -2.9625 -4.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9507 -2.3756 -3.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8454 -2.4326 -5.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0970 -3.1062 -5.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4262 -4.2563 -4.9031 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9350 -2.5096 -6.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5878 -1.3338 -7.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4118 -0.6613 -6.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5223 -1.1647 -5.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3240 -0.4686 -5.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1575 -4.8837 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.0467 -4.4937 1.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0330 -3.4002 1.7058 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.8903 -2.9530 3.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2410 -5.6518 2.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9051 -5.7688 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5993 -2.0766 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9130 -1.4726 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5942 -1.2497 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8458 -3.1883 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2513 -6.3283 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4046 -7.6466 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5663 -8.5066 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9245 -9.2501 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8408 -6.5215 -3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4108 -4.0111 -6.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2447 -0.9079 -7.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1894 0.2632 -7.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1145 0.3948 -5.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0931 -5.3795 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9275 -4.0999 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0102 -3.8256 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0160 -2.5484 3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1487 -6.0318 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7816 -5.3089 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 15 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 24 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 2 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 25 1 0 0 0 0
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+ 26 27 1 0 0 0 0
+ 26 31 1 0 0 0 0
+ 26 46 1 6 0 0 0
+ 27 28 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 27 47 1 1 0 0 0
+ 28 29 1 0 0 0 0
+ 28 48 1 6 0 0 0
+ 29 49 1 0 0 0 0
+ 30 50 1 0 0 0 0
+ 31 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3
+ OpenBabel08191913473D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9769 0.0860 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5036 -0.8992 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1444 -2.1136 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7253 -2.2920 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4880 -1.1174 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9219 -3.6937 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2780 -4.6403 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7967 -4.6103 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0932 -5.6636 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9282 -3.2479 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6885 -2.8322 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5000 -1.3466 2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0002 -1.0358 3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8219 -0.6192 1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3754 -4.1971 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1238 -5.9610 -1.5417 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8267 -3.8535 -2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3151 -4.3074 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9769 0.0860 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3189 -0.4221 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0832 -0.6590 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7946 -0.4017 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1230 -1.4646 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3361 -3.4546 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7174 -1.3752 4.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8639 0.0204 3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0676 -1.5337 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2164 -0.8368 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6648 0.4351 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5149 -0.9440 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2114 -4.8594 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0054 -4.2179 -3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6819 -3.2021 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6603 -6.5771 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2003 -3.1949 -3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5898 -4.5794 -3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6991 -5.2210 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0877 -3.7617 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)CCS/C(=C/Cl)/Cl
+ OpenBabel08191913473D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0622 0.0095 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5722 0.1722 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0789 -0.9761 -2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2530 -1.7502 -2.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4750 -1.1841 -2.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9478 0.1722 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4545 1.3206 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8511 2.8884 -1.1152 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9589 2.8884 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6391 1.8060 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4191 1.8060 -0.6500 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8489 4.3047 -1.7239 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7222 -0.8740 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0822 0.0095 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9289 1.0991 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8083 -1.9396 -2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3045 0.2907 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3044 -0.7546 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5245 1.3206 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0978 1.2022 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1041 0.9547 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C[n+]1csc2c1cccc2
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0487 0.0126 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5420 -0.1494 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0154 0.9269 2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4115 1.1355 2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2373 0.3589 1.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9181 2.2876 3.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4281 3.5585 2.7602 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9072 4.7278 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3925 5.7058 2.4414 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5475 5.1731 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5757 3.7664 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7722 2.9401 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0005 3.5009 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0183 4.8446 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7264 5.6859 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6920 0.9376 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6921 -0.7985 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1187 0.0126 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5280 -0.1494 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8987 -1.0745 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6133 2.8722 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6375 5.2469 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 7 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3
+ OpenBabel08191913473D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)OCC
+ OpenBabel08191913473D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCc1c[nH]c2c1cc(O)cc2
+ OpenBabel08191913473D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C
+ OpenBabel08191913473D
+
+ 43 46 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913473D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCCN(CC1)N=O
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1
+ OpenBabel08191913473D
+
+ 36 41 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C
+ OpenBabel08191913473D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0565 0.0398 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3
+ OpenBabel08191913473D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
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+ -5.6812 -0.1473 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+ -1.2468 0.8164 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3013 0.8000 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 0.8104 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1C[C@@H]1c1ccccc1
+ OpenBabel08191913473D
+
+ 17 18 0 0 1 0 0 0 0 0999 V2000
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+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCCNc1c2ccccc2nc2c1cccc2)C
+ OpenBabel08191913473D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ -2.3709 -4.2530 2.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0508 -5.5024 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8521 -6.6143 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4323 -5.2112 4.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1OC(C)CN(C1)N=O
+ OpenBabel08191913473D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9472 0.0525 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2760 -1.8763 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1837 -2.3363 -1.4151 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5888 -1.7139 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 6 1 -1 2 1 16 1 18 -1 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1cccc2c1cccc2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+ 2.3170 -1.1170 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7310 0.2260 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2716 0.0723 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5644 2.4026 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2332 3.0006 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6767 -2.4598 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0492 -1.8961 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7766 0.4533 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1737 2.2476 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2
+ OpenBabel08191913473D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ -4.8070 -0.6990 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8080 0.6970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4140 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4140 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6530 -1.4130 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2140 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 0.7360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7415 -1.2201 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7431 1.2170 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6845 2.4816 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6812 -2.4826 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2167 -2.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6843 2.4816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(C(Cl)(F)F)(Cl)F
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0742 0.0314 0.0592 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4042 0.0314 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9109 1.2671 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3176 2.7266 0.1619 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2409 1.2671 -0.6665 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4676 1.2579 -1.9204 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9976 0.0437 1.7374 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8476 -1.0592 -0.5598 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C
+ OpenBabel08191913473D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ -1.6810 -1.7440 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4670 -0.9940 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)csn2
+ OpenBabel08191913473D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9203 -0.0592 -0.0124 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCC(=O)N(CCO)CCO
+ OpenBabel08191913473D
+
+ 53 52 0 0 0 0 0 0 0 0999 V2000
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+ -3.5736 -7.4447 4.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3043 -8.3896 4.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3734 -5.2318 4.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1334 -3.9189 4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7085 -6.2978 6.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5852 -6.2781 7.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5852 -5.4341 6.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cc2cccnc2c(c1)F
+ OpenBabel08191913473D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9284 -0.0450 -0.0533 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2584 -0.0450 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9543 -1.1650 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8507 2.3379 -0.1633 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3428 -2.1154 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7211 -3.1626 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0242 -1.1680 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc2c(c1)[nH]c(c2)C(=N)N
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNc1cccc(c1)O
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ -1.0073 -3.7925 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9094 -4.7520 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7589 -5.3968 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7144 -5.0670 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7321 -5.0010 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4562 -6.1537 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 37 40 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc2c1OC1(C2(C)OO1)C
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ -3.0639 -0.2688 -4.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C
+ OpenBabel08191913473D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9738 0.0676 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4838 0.7773 1.2593 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9862 0.7773 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9862 -1.3547 2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4762 -0.6450 3.7208 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3213 -1.3458 4.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9183 -3.2195 6.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0247 -2.6041 6.5696 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3341 -1.3961 6.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5180 -0.7225 5.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9941 0.4969 4.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1754 1.0225 4.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9635 0.3781 5.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5476 -0.7888 6.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O
+ OpenBabel08191913473D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ 1.0943 -0.0276 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1nc2c(n1C)ccc1c2cccn1
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(n1)cccc2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.3928 -2.7259 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7228 -1.6875 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3819 -3.4410 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1508 -4.2429 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9832 -4.3777 2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7080 -4.0730 2.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9388 -0.0718 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3164 -0.8259 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2155 -2.5829 3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5260 -3.3405 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9160 -4.7990 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7860 -4.7006 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2958 -4.6031 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0825 -0.0090 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3475 1.0863 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6702 1.5641 -1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0308 2.6971 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8179 3.4616 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1246 2.9945 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6795 1.7240 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9668 3.8280 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2735 5.0914 0.8857 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8229 6.2143 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2952 4.7901 -1.9404 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1841 7.2488 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0313 7.2395 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6849 5.7141 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7635 5.2145 3.6741 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6345 8.1898 2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1227 9.3061 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9291 9.3728 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3035 8.3841 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5725 -0.7689 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1025 -0.0090 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4426 1.1031 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0411 2.9642 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1131 1.2385 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9144 4.0364 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1168 3.2866 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7641 8.1263 3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6323 10.0911 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2849 10.2204 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1658 8.4438 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 17 28 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 29 1 0 0 0 0
+ 19 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)O)N
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0436 0.0746 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5370 -0.6727 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6557 -2.0011 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3357 -2.6893 -2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1962 -1.9621 -3.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0872 -0.6666 -3.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0981 0.0049 -2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0429 0.0683 -4.7738 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1733 -2.6654 -4.8928 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6870 -0.4078 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6870 1.0831 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1136 0.0746 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9860 -2.5396 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2025 -3.7510 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2234 1.0238 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1268 1.0644 -4.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0720 -2.1374 -5.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2588 -3.6814 -4.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 9 17 1 0 0 0 0
+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1[nH]cnc2-c1ncn2
+ OpenBabel08191913473D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9634 0.0911 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2284 1.2946 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5577 2.0115 -1.5303 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1101 3.1468 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1432 3.6072 -1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5371 2.9141 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8382 1.7278 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4132 1.2799 1.4964 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3968 2.1040 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4853 3.0888 0.9559 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4534 -0.7439 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9834 0.0911 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3259 1.6932 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1896 3.6901 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0305 1.9861 2.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)N)N
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0124 0.0991 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5057 -1.2018 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8402 -2.3429 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4763 -3.5756 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0523 -3.5829 -1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2666 -2.4673 -2.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1980 -1.2578 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6995 -2.4752 -3.9432 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0311 -4.8518 -2.6882 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6557 0.1905 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6557 0.9234 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0824 0.0991 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3728 -2.3312 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5252 -4.4885 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6746 -0.3817 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7497 -3.3553 -4.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9498 -1.6007 -4.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3391 -4.8573 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2189 -5.7268 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5
+ OpenBabel08191913473D
+
+ 37 42 0 0 1 0 0 0 0 0999 V2000
+ -4.4130 -1.0220 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4630 -2.0140 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 -1.6910 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7230 -0.3730 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2840 -0.0090 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6320 -0.9530 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9380 -0.6880 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8880 -1.7220 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2140 -1.4210 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7610 0.9290 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 0.6530 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3970 1.7200 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0620 1.3470 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0110 2.3880 0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.2340 2.0360 -0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.6700 0.6190 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0100 0.2960 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5042 3.6429 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2282 2.2885 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6408 2.5677 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1080 3.9272 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0656 0.1847 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4530 -1.2725 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7736 -3.0246 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3929 -2.4518 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3140 -1.9721 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5677 -2.7410 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9316 -2.2105 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6888 2.7467 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2949 2.4378 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0343 2.7016 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7410 1.0566 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 3.0911 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3432 1.7651 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4056 4.7298 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4097 1.1959 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OCCCCOC(=O)C=C
+ OpenBabel08191913473D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9470 0.0128 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2668 0.8718 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2532 0.8718 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8887 1.6743 1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9632 -0.0248 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3832 -0.0248 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8899 -0.3518 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3832 0.6931 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8899 2.0649 1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3099 2.0649 1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0199 1.1683 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3844 0.3658 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5399 1.1683 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2201 2.0273 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4120 -0.6628 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8018 1.5474 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7399 0.9409 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7399 -0.7603 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9599 -0.3518 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5332 -1.3175 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7399 0.4629 3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3132 0.6931 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5332 2.8004 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5332 2.2951 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0749 0.4927 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2901 2.0273 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6851 2.7029 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C
+ OpenBabel08191913473D
+
+ 54 54 0 0 0 0 0 0 0 0999 V2000
+ 1.0977 -0.0066 0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3686 -0.0066 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0621 1.1962 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3292 1.2455 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0874 0.0156 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3511 -1.2283 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0510 -1.1901 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0301 -3.0815 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8919 -2.1611 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3613 0.0258 0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3457 2.4742 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C[C@H](c1ccc2c(c1)OCO2)O
+ OpenBabel08191913473D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
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+ -1.7867 -0.6805 -2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC
+ OpenBabel08191913473D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)ON(c1ccccc1C)C(=O)C
+ OpenBabel08191913473D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCP(CO)(CO)CO
+ OpenBabel08191913473D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O
+ OpenBabel08191913473D
+
+133141 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C
+ OpenBabel08191913473D
+
+ 83 90 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)NCC(=O)O
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNCCO
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+ -1.2331 -0.7671 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2331 -1.1075 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4531 0.9631 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0265 1.2876 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0902 1.8455 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
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+ 3 11 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(S(=O)(=O)c1ccc(cc1)N)CC
+ OpenBabel08191913473D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0778 -0.0014 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5711 1.2959 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0611 2.4332 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4744 3.9353 0.4590 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9846 4.0574 1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9846 5.1193 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3356 3.9353 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0320 2.7919 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4101 2.8023 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1285 3.9316 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4131 5.0700 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0301 5.0752 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4765 3.9266 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5311 2.4332 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0378 2.5545 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7211 -0.0868 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7211 -0.8292 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1478 -0.0014 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4989 1.2959 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9278 1.3813 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4984 1.9132 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9405 1.9349 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9432 5.9442 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4950 5.9525 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9882 4.7572 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9848 3.0921 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8878 1.5199 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8878 3.2610 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6811 1.7267 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1078 2.5545 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6811 3.4677 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 10 11 2 0 0 0 0
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+ 13 26 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-]
+ OpenBabel08191913473D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 0.9507 0.0712 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4773 1.4059 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9840 2.2169 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5377 1.6167 2.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8636 2.2835 3.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6254 3.7303 3.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0498 4.3229 2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7229 3.5955 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1704 4.3423 -0.0450 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0224 5.7965 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5654 6.5559 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7538 7.9088 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4454 8.8597 -2.0723 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4103 8.5413 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1246 7.8211 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3262 6.4439 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8952 5.6638 2.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3512 5.8058 3.7109 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7424 4.7536 4.2148 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2863 4.6608 5.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5163 5.5464 5.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1455 6.9398 5.4075 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.1292 7.3841 6.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6916 7.2882 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3351 7.7962 5.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3860 7.3368 4.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6387 7.0263 4.1376 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9507 0.0712 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8340 1.8408 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5927 1.4059 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7216 0.5632 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2846 1.7529 4.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8348 6.0817 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5624 9.5953 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3862 8.3151 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5465 4.9842 6.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5562 3.6465 5.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9122 5.4788 6.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2561 5.2229 4.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8593 8.3984 6.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2634 6.7608 6.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5574 7.9116 7.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9518 7.6116 8.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9614 6.2739 7.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0652 8.8105 5.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7309 7.7287 6.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9901 7.4043 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2518 7.9602 4.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6559 6.3225 4.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 28 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 26 49 1 0 0 0 0
+M CHG 2 22 1 27 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\c1ccc(c(c1)OC)O
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0590 -0.0520 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5524 1.0128 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2297 0.6606 -2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5969 -0.7978 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0157 -1.6186 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1788 -2.9654 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9137 -3.5079 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4667 -2.7038 -3.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3194 -1.3137 -3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1981 -3.2937 -4.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3589 -4.6968 -5.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1031 -4.8975 -2.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7024 -1.0115 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7024 0.1579 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1290 -0.0520 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8109 2.0394 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5864 1.4102 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2146 -1.2062 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5126 -3.5968 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0068 -0.6769 -4.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2811 -5.2040 -4.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3769 -4.9618 -4.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1020 -4.9819 -6.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9113 -5.2907 -3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CC)N
+ OpenBabel08191913473D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9811 -0.0845 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4744 0.3889 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9644 -0.5152 -2.4532 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4744 -0.0574 -3.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9811 1.3507 -4.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3844 -0.5152 -2.4532 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6244 -1.0757 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6244 0.5736 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0511 -0.0845 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5956 0.3889 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8311 1.3801 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8311 -0.7154 -4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5956 -0.0574 -3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0511 1.3507 -4.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6244 1.6839 -4.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6244 2.0087 -3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7244 -0.8328 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7244 -1.1424 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
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+ 5 15 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C(O)C(Oc2ccc3c(c2)c2ccc4c5c2c(c3)ccc5ccc4)OC(C1O)C(=O)O
+ OpenBabel08191913473D
+
+ 53 58 0 0 0 0 0 0 0 0999 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 31 32 2 0 0 0 0
+ 31 33 1 0 0 0 0
+ 33 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=S1(=O)CCCCO1
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9862 0.0786 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5166 0.0786 -0.0603 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0212 0.4201 1.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0289 -1.3043 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5986 -1.5965 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0861 -0.6825 -2.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5761 0.7257 -2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0295 1.1202 -1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0981 -1.3151 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6397 -2.0417 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5317 -1.5149 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9389 -2.5783 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7377 -0.9799 -3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1560 -0.6850 -2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5075 0.7416 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9744 1.4185 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 4 9 1 0 0 0 0
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+ 6 14 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1
+ OpenBabel08191913473D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0695 -0.0708 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6128 -0.5495 1.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6694 -2.2037 1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0378 -3.3199 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1598 -0.8882 3.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6033 -0.7360 4.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7095 -1.8993 5.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4803 -2.6233 6.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3882 -3.8772 6.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7296 -4.2485 7.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8403 -3.3946 7.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8519 -2.2817 6.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0383 0.2875 2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3291 1.0601 2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9333 1.3311 3.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2831 0.9411 3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1327 1.7874 4.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7830 3.0186 4.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5634 3.5060 3.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5817 2.5966 3.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -0.0708 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3804 -3.3394 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3089 -5.4351 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4774 -5.3578 3.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1992 -3.2743 4.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4362 -2.2164 5.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2378 -4.5272 6.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8010 -5.2074 7.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6749 -3.5822 7.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7624 -1.7559 6.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6542 1.4803 3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1599 1.8453 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0818 0.3985 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6475 0.0116 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0679 1.4192 4.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4273 3.6602 4.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3751 4.5590 3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4258 2.9194 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 20 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 40 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO
+ OpenBabel08191913473D
+
+ 39 39 0 0 1 0 0 0 0 0999 V2000
+ 1.0504 -0.0546 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5771 -1.2932 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0838 -2.4272 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5538 -2.4272 -0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0438 -3.5239 -1.2822 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1185 -4.7033 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6895 -5.3684 -0.2878 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.8883 -6.5059 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8851 -4.3840 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2956 -4.9439 1.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9364 -5.8006 0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.7683 -4.6632 0.7225 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2381 -4.0279 -0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0720 -2.9317 -0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8949 -5.0831 1.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5487 -6.3689 1.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5771 -3.7530 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8429 -3.7530 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0504 -0.0546 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 -1.4282 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4929 -1.2932 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7271 -2.2922 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8938 -1.5375 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2150 -3.1387 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2554 -4.3537 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6384 -5.4133 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9246 -7.1019 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5453 -4.0887 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6304 -3.5291 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9126 -5.2199 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4774 -6.5264 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1687 -3.9439 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7961 -4.7305 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6109 -2.1920 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1476 -5.1317 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0431 -5.6908 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 -4.5513 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 -3.8880 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1762 -3.0069 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 20 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2
+ OpenBabel08191913473D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 2.3310 0.9460 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5540 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5110 -1.3080 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2080 -0.8330 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0050 0.5470 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0540 1.4480 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7060 0.8780 0.0050 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9990 -0.8520 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9430 -1.6110 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6726 -1.5398 -0.0660 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0724 0.0255 -0.0844 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7460 -0.6622 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8010 0.0972 -0.1731 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9509 -0.6803 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7389 -2.0604 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0406 -2.3921 -0.1232 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7958 -2.9609 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.0705 -2.4584 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.2930 -1.0983 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2517 -0.2047 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1634 1.6183 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5592 -0.7807 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7021 -2.3608 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8780 2.5034 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6201 -4.0164 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.9014 -3.1303 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2965 -0.7311 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.4424 0.8481 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 26 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 27 1 0 0 0 0
+ 20 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C
+ OpenBabel08191913473D
+
+ 26 26 0 0 1 0 0 0 0 0999 V2000
+ 1.0623 0.0772 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5556 1.0384 -1.0505 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5915 2.0353 -1.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0781 2.9126 -0.4228 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0503 3.9559 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8760 3.6099 0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0626 2.6282 0.6617 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.5873 1.8085 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1460 3.2983 1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5444 4.6121 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6301 5.0943 1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6724 5.4416 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7056 -0.9091 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7056 0.3870 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1323 0.0772 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2692 0.4696 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5728 2.3051 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6527 4.9143 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7614 4.0685 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5314 3.5247 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4631 1.9777 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0729 2.4254 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2934 1.1163 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2921 5.5770 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5668 4.9356 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1288 6.3961 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 14 1 0 0 0 0
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+ 10 12 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C1C=CC(=O)O1)Cl
+ OpenBabel08191913473D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9572 0.0903 0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7372 0.0903 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4174 1.2107 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8442 2.5406 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7456 3.4825 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0723 2.9374 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0673 3.5932 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9507 1.4046 0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6272 -1.3756 -0.4744 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8312 2.6908 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5688 4.5060 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(NCC(c1ccc(c(c1)O)O)O)C
+ OpenBabel08191913473D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9635 0.0609 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4568 -0.1775 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9468 -1.4763 -1.9672 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4568 -1.7069 -3.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9635 -0.6023 -4.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4835 -0.6023 -4.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2029 0.5975 -4.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5859 0.5825 -4.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2914 -0.6076 -4.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5909 -1.8167 -4.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2061 -1.8075 -4.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3207 -2.9720 -4.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6489 -0.5635 -4.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4901 -0.8250 -5.5669 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0632 -0.1775 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6068 -0.7167 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6068 1.0063 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0335 0.0609 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8135 0.6001 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9668 -1.4763 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8135 -2.6523 -3.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6132 -1.7069 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6068 0.3431 -3.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6807 1.5314 -4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1207 1.5093 -4.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6758 -2.7367 -4.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8556 -3.8573 -4.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1765 -1.4128 -4.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8234 -1.7086 -5.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4199 0.7679 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4199 -0.3453 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4199 -0.9551 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9662 0.0693 0.0637 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3362 0.0693 0.0637 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9493 0.3448 -0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0712 -0.2611 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6997 -1.3343 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3543 -1.7139 3.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4107 -0.9074 3.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8001 0.1930 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1190 0.5091 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5895 1.8936 0.8273 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1026 1.1558 3.4684 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2586 -1.3901 5.0553 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8526 -1.9096 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0640 -2.5851 3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 3.6148 -1.1036 1.0829 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCSCC[C@@H](C(=O)O)N
+ OpenBabel08191913473D
+
+ 23 22 0 0 1 0 0 0 0 0999 V2000
+ 1.0050 0.0802 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4983 0.7452 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1016 2.4503 1.2800 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4183 -0.4134 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6483 0.6201 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6483 -0.9277 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5717 0.7452 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8550 0.2054 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2683 1.9822 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2683 3.4583 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4883 1.6834 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0616 2.1516 3.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8416 0.2516 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4086 -0.3133 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0616 -1.4509 3.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4216 -0.4900 3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2
+ OpenBabel08191913473D
+
+ 35 40 0 0 1 0 0 0 0 0999 V2000
+ -4.3910 0.6550 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4730 1.6870 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1040 1.4070 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1300 2.4350 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1910 2.1420 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6360 0.7970 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3130 -0.2460 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6860 0.0570 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6340 -0.9910 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9930 -0.6680 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1850 -2.3340 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8650 -2.6250 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1070 -1.5940 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4060 -0.8350 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0040 0.4830 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9810 1.6300 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3700 1.1680 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7430 -0.0720 0.4210 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8610 -1.2320 -0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -5.4358 0.8857 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8106 2.7023 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4432 3.4581 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9084 2.9359 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7270 -1.4465 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9006 -3.1294 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5499 -3.6475 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8103 -2.8817 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0391 2.0051 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0065 -2.0625 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 6 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1OC(=O)C(=C1C(Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9687 0.0098 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4954 -0.6140 -1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9687 0.0999 -2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7031 2.2856 -2.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5851 1.5647 -2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7965 2.1168 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7233 3.0969 -0.5140 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3488 3.1313 -3.3525 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9387 3.9664 -2.7997 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6120 -0.5282 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6120 1.0179 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0387 0.0098 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5417 -0.3905 -3.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4809 1.3066 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 11 1 0 0 0 0
+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC1CCN(CC1)N=O
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ -2.1600 -0.0010 -0.0420 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3910 -0.0080 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 1.2600 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7350 1.2650 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3350 0.0140 -0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7730 -1.2450 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2780 -1.2870 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3845 0.0255 -1.2615 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2591 -0.0168 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1639 1.3042 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2253 2.1089 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8507 1.3209 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2210 2.1138 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8860 -1.2887 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2859 -2.0828 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1916 -2.1475 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1845 -1.3400 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0960 0.0192 -0.0205 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4660 0.0192 -0.0205 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.6107 -2.2520 2.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2127 -3.5222 3.3509 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.3430 0.1376 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2810 0.3328 3.0396 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.5942 1.3966 2.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0422 -0.1808 4.0563 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.5477 -2.1714 4.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9751 -2.2659 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6324 1.0606 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5548 -2.3388 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5436 -1.4818 5.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1142 -3.0984 4.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 21 1 0 0 0 0
+M CHG 6 1 -1 2 1 7 1 9 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1[nH]cnc2-c1ncn2
+ OpenBabel08191913473D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0501 -0.0632 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5935 0.5405 -1.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5487 1.0627 -2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5603 0.7626 -3.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4848 1.9948 -3.8283 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4137 2.8317 -3.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4176 2.3601 -2.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5299 3.3456 -2.4849 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9183 4.3631 -3.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0445 4.0744 -3.8591 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0501 -0.0632 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4094 0.6276 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6992 -0.6358 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3898 0.1324 -3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3912 5.2896 -3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)c1ccccc1C(=O)OCC
+ OpenBabel08191913473D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0580 -0.0530 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5514 1.2844 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5142 3.8393 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1943 5.3225 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5186 1.2844 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3376 3.6920 -2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7714 3.4703 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0629 5.6916 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0496 5.8503 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6291 5.4699 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C
+ OpenBabel08191913473D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0646 0.0679 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5746 1.4207 0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8954 1.4207 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4021 0.4516 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8954 0.8813 2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3854 2.2341 2.9903 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2305 2.4638 4.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3345 3.2003 4.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7100 3.7948 2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8444 4.5401 2.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6575 4.7318 3.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3502 4.1924 5.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1868 3.4057 5.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8604 2.8589 6.4194 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7576 2.1236 6.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9078 1.9199 5.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6997 1.1009 5.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4158 0.5600 6.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2501 0.7791 7.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3797 1.5273 7.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3930 1.7585 9.1806 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1901 0.8594 4.3392 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.0738 1.3446 3.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3144 0.0923 4.4953 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.0646 1.8363 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7079 -0.2346 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7079 -0.6143 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1346 0.0679 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2521 2.4054 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2521 1.1182 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4721 0.4516 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0454 -0.5331 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2521 0.1991 3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1746 0.8813 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1390 3.0134 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1057 3.6600 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1212 4.9916 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5465 5.3192 3.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9866 4.3629 5.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4628 -0.0381 6.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9916 0.3408 8.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7079 1.1541 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1346 1.8363 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7079 2.8210 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 25 44 1 0 0 0 0
+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2
+ OpenBabel08191913473D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
+ 4.7520 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3320 1.2250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0040 1.5370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0480 0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4740 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8470 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4930 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1200 -1.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3160 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6180 0.8260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1640 2.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1630 2.4460 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6930 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6360 -0.9870 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1700 -2.3690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8470 -2.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9970 -0.6750 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4080 0.6460 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4980 1.6830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7986 -0.3238 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0593 2.0098 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6937 2.5610 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1835 -2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8204 -2.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8760 2.9568 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8827 -3.1671 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5279 -3.6753 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7242 -1.4599 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4546 0.8683 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8422 2.6961 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 30 1 0 0 0 0
+ 20 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc(N)nc(n1)Cl
+ OpenBabel08191913473D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9580 0.0475 -0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2230 1.2908 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8501 1.3251 1.0641 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4885 2.4592 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6313 2.4557 2.2309 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1232 3.5954 0.7362 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0582 3.6348 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6297 2.4633 -0.4240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4254 5.1690 -0.9048 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4480 -0.8151 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9780 0.0475 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9235 1.5864 2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1320 3.3227 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2c1cccc2
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -1.9060 -2.0660 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4060 -0.7660 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3030 0.2890 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8870 1.6190 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5640 1.9210 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4080 0.8910 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0060 -0.4860 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0550 -1.4670 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3880 -1.0820 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7470 0.2650 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7780 1.2250 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2647 -2.8590 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9135 -2.2250 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3514 0.0755 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6131 2.4047 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2530 2.9447 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8054 -2.5072 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1524 -1.8306 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7795 0.5448 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0642 2.2560 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9406 -0.0285 -0.0753 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3106 -0.0285 -0.0753 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9237 0.6595 0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0456 -0.8533 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7088 -0.9198 -2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3519 -1.7908 -3.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3527 -2.6251 -2.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2175 -3.6132 -3.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0802 -4.1638 -2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7762 -3.5745 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6897 -2.5636 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0317 -1.6894 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0037 -5.1246 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0613 -5.5632 -4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1913 -5.0215 -5.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2811 -4.0463 -4.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3891 -3.4707 -5.7357 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.4525 -3.8587 -6.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4871 -2.5008 -5.3857 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9397 -0.2825 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0901 -1.8298 -4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4822 -4.3061 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6394 -3.0981 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2793 -1.6573 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6692 -5.5283 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7689 -6.3144 -4.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2365 -5.3714 -6.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)OCc1ccccc1
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0675 -0.0708 -0.0207 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8475 -0.0708 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4830 0.2427 1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5575 -0.4211 -1.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9775 -0.4211 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4842 0.9726 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4232 1.1640 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5462 2.5092 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1167 3.5516 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2436 3.2897 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9721 1.9987 -1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3342 -1.1149 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3342 -0.7085 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0029 0.3669 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0202 2.6949 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4348 4.5474 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7650 4.1020 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3423 1.8184 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=C(OC)C(=O)C(=CC1=O)C
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0648 0.0455 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5915 -1.2742 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9345 -2.3153 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 -3.0493 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3397 -2.9168 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6084 -2.0143 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2155 -3.9973 -2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7104 -4.6808 -2.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5725 -4.1101 -2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5550 -3.4052 -2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3450 -2.5062 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2995 -1.9420 -0.6432 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7717 -5.0437 -4.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7081 0.6897 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7081 0.3957 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1348 0.0455 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0327 -2.2923 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3451 -1.0215 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6500 -2.0491 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5411 -3.4977 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1450 -4.4894 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4741 -5.8063 -3.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8368 -5.4945 -4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1ccc2c(c1)c(N)c1c(n2)cccc1
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9440 0.0161 -0.0813 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9040 0.0161 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5835 1.2344 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9400 1.2954 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6914 0.1011 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9755 -1.1805 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5658 -1.1706 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6540 -2.3249 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9397 -3.6097 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9781 -2.2973 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6961 -1.0181 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0194 0.1254 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1080 -1.0303 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7878 -2.2052 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1483 -3.4401 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7661 -3.5349 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0211 2.1446 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4360 2.2434 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0207 -2.0913 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9199 -3.6262 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4639 -4.4846 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6465 -0.1057 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8575 -2.1802 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7353 -4.3347 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2837 -4.4900 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC
+ OpenBabel08191913473D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0576 0.0817 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2463 0.0817 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7663 0.0817 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1629 -0.0341 -1.3557 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3149 -1.0706 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7397 -0.5731 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5676 0.9451 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3128 1.3611 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6753 2.3900 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7979 -1.4646 2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4590 -0.9048 3.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1804 0.5849 3.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4233 1.2767 2.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2220 2.7924 3.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2730 3.1802 4.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3371 2.3189 5.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8395 1.1225 4.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9846 0.3721 5.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6293 0.8149 6.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1334 2.0293 7.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9800 2.7674 6.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7749 2.4998 8.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2901 3.7353 9.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1276 0.0817 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1613 -0.0390 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3085 -2.0202 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0954 3.2539 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9940 -2.5133 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6647 -0.9683 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5922 -1.4012 3.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2835 -1.0632 4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3571 0.7575 2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2859 0.9544 3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2781 3.0694 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9726 4.2024 4.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5947 -0.5536 5.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0245 0.2292 7.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3680 3.6971 6.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9858 4.5237 8.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3587 3.6882 9.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9141 3.9247 10.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4
+ OpenBabel08191913473D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9997 0.0920 -0.0391 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3697 0.0920 -0.0391 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.7033 -0.8360 -7.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)C1CCCC1
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9306 0.0103 0.0712 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3006 0.0103 0.0712 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9136 0.9400 0.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0356 -1.1044 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4501 -2.4850 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9940 -3.4607 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1184 -2.6011 -2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0500 -0.9459 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7263 -2.7607 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3563 -4.3102 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9508 -3.8382 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4445 -2.9372 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1046 -2.6796 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8304 -0.8599 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4973 -0.4761 -2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1ccc2c(c1)ccc1c2cccc1C)C
+ OpenBabel08191913473D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9377 0.0297 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4310 -1.3598 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5535 -1.9643 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8826 -4.6239 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4152 -4.8970 4.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6614 -5.8792 5.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3116 -7.2012 5.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7078 -7.5531 4.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3295 -9.0028 4.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0890 -1.3598 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5810 0.3050 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5810 0.7325 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0077 0.0297 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7877 -1.6351 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8060 -0.9350 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3157 -2.5624 3.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1272 -3.9516 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0743 -6.2801 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5413 -7.9346 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6953 -3.8835 4.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1262 -5.6231 6.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5185 -7.9523 6.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2089 -9.6116 4.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6429 -9.3306 4.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8704 -9.0867 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4456 -0.6570 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4456 -2.3380 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4456 -1.0845 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)ON(C(=O)NC)C(=O)C
+ OpenBabel08191913473D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9628 0.0791 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4728 -0.3503 1.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3723 0.5490 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8581 3.9993 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3277 -0.8905 3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5343 0.4916 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6771 4.4619 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2504 5.1362 3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8836 5.8439 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C
+ OpenBabel08191913473D
+
+ 67 70 0 0 1 0 0 0 0 0999 V2000
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+ -0.1610 -0.5050 -0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1cnc(nc1O)O)CCCl
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+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCO
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNc1nncc2c1cncc2
+ OpenBabel08191913473D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(COC(=O)Cc1ccccc1)C
+ OpenBabel08191913473D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCl
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+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1
+ OpenBabel08191913473D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ 4.4643 -1.5385 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5320 -2.6847 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8473 -0.4227 -6.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7276 -1.4159 -7.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2736 -2.9113 -6.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0828 -3.3512 -4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 16 24 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
+ OpenBabel08191913473D
+
+ 91 94 0 0 0 0 0 0 0 0999 V2000
+ 0.9124 0.0383 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5557 -1.1743 3.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 41 90 1 0 0 0 0
+ 41 91 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl
+ OpenBabel08191913473D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -2.2750 0.5720 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1630 0.1070 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7800 -1.3810 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7710 -1.3440 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1660 0.0960 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2780 0.5610 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0020 0.8670 -0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0071 2.3339 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6059 2.9517 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5881 4.3357 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0182 5.0968 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6007 4.4989 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5876 3.0971 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2606 5.4777 1.9763 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0492 6.8111 -0.5786 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1507 -1.8883 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1909 -1.9071 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2073 -1.8806 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1100 -1.8009 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0922 2.3566 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0377 4.8040 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0395 2.6190 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 12 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Cl
+ OpenBabel08191913473D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 1.0196 -0.0436 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5129 -0.3271 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2177 -1.3437 -1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9429 0.7647 -2.8311 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6629 -0.8001 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6629 0.9126 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0896 -0.0436 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ncccc1Cl
+ OpenBabel08191913473D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ -1.1700 -1.6620 0.0320 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1890 -0.6590 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3530 -1.2440 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4540 -0.4740 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4380 0.9040 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1830 1.5000 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0620 0.7630 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5080 1.4640 -0.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3998 -0.9547 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3390 1.4763 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1089 2.5654 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO
+ OpenBabel08191913473D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0973 -0.0146 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6240 0.9481 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1307 0.6009 2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6007 0.6009 2.3384 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3357 1.5163 3.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4958 2.1552 2.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2927 2.6296 3.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8622 2.8007 5.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6757 2.2010 5.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9036 1.6028 4.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5873 1.0537 4.8317 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.1829 1.1306 5.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8124 0.4560 3.8730 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.6179 3.5934 6.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8899 4.2212 5.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7846 5.7276 5.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5010 6.0290 7.2491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1018 3.7583 7.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7421 4.4359 7.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8421 3.6359 6.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0973 -0.0146 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9807 1.9180 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4460 0.9481 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7740 1.3263 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7740 -0.3690 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1107 -0.0343 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7650 2.2787 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3152 2.8661 3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3436 2.1974 6.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6762 3.8448 6.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1035 3.9941 4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7104 6.1846 5.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9983 6.1040 5.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6358 5.6019 7.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0051 2.7985 7.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7800 4.3611 8.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3664 4.5560 8.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8389 5.3957 6.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1932 3.5238 5.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 20 39 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9693 -0.0514 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4626 -0.0483 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2316 -1.2561 2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2359 -1.2612 3.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4837 -2.4911 3.9702 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4627 -0.0509 3.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2288 1.1663 3.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2370 1.1501 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4476 2.3446 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2162 3.4156 3.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8983 2.4467 5.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1715 1.3019 5.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9569 -0.0269 5.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1865 -1.0982 5.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6369 1.4196 7.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)nc1c(c2OC)cco1
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ -0.0670 -3.0453 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=O)(SC)SC
+ OpenBabel08191913473D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCOCCO
+ OpenBabel08191913473D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc2ccccc2cc1N
+ OpenBabel08191913473D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O
+ OpenBabel08191913473D
+
+ 40 45 0 0 0 0 0 0 0 0999 V2000
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+ 26 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=O)(N(C)C)C#N
+ OpenBabel08191913473D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ 9 10 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C
+ OpenBabel08191913473D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+ 18 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
+ OpenBabel08191913473D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9341 0.0415 0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3359 -3.7094 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0445 -4.9570 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2993 -5.1129 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1424 -3.5675 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0586 4.0746 -3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9863 3.9476 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6135 3.0750 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1CO1
+ OpenBabel08191913473D
+
+ 11 11 0 0 1 0 0 0 0 0999 V2000
+ 1.2039 0.4439 1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7829 1.7986 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0245 2.3037 -0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.8145 3.7128 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0940 2.9401 -1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6372 -0.1099 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2409 1.8683 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3892 2.3911 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6679 1.3845 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0503 4.1925 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1C(=O)N
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9495 0.0844 0.0181 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.8059 -0.1131 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4293 -0.1256 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(CN=N#N)CN=N#N
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9303 0.0589 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4570 -0.2069 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9636 0.8673 -2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4336 0.8673 -2.2199 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0691 1.0858 -1.1411 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6781 1.2952 -0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9636 -1.5655 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4736 -2.6043 -0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6130 -0.2069 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6070 0.6671 -3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6070 -1.7657 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0336 -1.5655 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC
+ OpenBabel08191913473D
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
+ 0.9494 -0.0796 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5412 2.9261 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1145 2.0656 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6213 1.8691 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 59 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9703 -0.0706 0.0643 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3403 -0.0706 0.0643 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 6.7697 -3.8242 -2.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8644 -4.6197 -4.6805 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.5759 -1.5863 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.2668 -5.2171 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3418 -5.2317 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7847 -3.0076 -4.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 18 1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccc(cc1)C(F)(F)F
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0454 -0.0859 0.0237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8254 -0.0859 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3321 1.3235 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3701 1.5373 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7467 2.3346 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5001 5.3404 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2849 5.6646 2.4166 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8006 5.4254 0.8795 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8310 6.1756 0.3551 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1821 -0.7402 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1820 -0.4238 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9949 0.7504 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0991 3.0962 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5163 4.4345 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0322 2.1359 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 13 1 0 0 0 0
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+ 8 18 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 3.1730 -0.8330 -0.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5510 -0.2370 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8070 -0.6290 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0840 -1.7940 0.0160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0610 0.7350 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0180 1.6540 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3410 1.1500 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4410 1.9240 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2398 3.1498 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3952 3.7057 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4368 4.2300 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7633 4.4110 2.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1239 4.5756 3.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9101 5.1987 4.9020 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4755 4.4640 3.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3035 3.9819 2.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7888 3.6094 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9121 3.0877 0.4494 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9854 3.8298 3.2523 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7110 1.2330 -0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6753 -2.1737 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3478 1.5035 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1864 3.6319 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2944 3.3293 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2937 4.7865 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8875 4.7454 4.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2cccc1
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9862 0.0806 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5129 0.5643 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4299 0.1118 -2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0649 0.9741 -2.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8354 2.2793 -2.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9241 2.7390 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2874 1.8529 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8003 2.1230 0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6770 4.1239 -1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2968 5.0311 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2244 4.6355 -3.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5146 3.2644 -3.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4298 2.8760 -4.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0372 3.8245 -5.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7547 5.1739 -5.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8647 5.5846 -4.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9862 0.0806 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4275 0.1991 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6131 -0.9366 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7615 0.6268 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7606 2.0040 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7841 1.9440 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0178 4.4608 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0818 6.0710 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6540 1.8399 -4.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7389 3.5257 -6.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2422 5.9006 -5.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6562 6.6265 -4.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1c2ccc3c(c2cc2c1cccc2)cccc3
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9238 -0.0227 -0.0607 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7038 -0.0227 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3503 -3.6424 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8135 -3.6621 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5465 -2.4577 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8336 -1.1698 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4202 3.5397 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8304 3.5259 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9412 -2.4960 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5949 -3.7087 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8763 -4.8953 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5008 -4.8825 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5793 -2.4594 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8126 -4.5675 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5734 -0.0348 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6252 2.3871 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9029 4.4763 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3637 4.4536 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5979 2.3683 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5022 -1.5849 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6645 -3.7356 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3972 -5.8299 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9566 -5.8038 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0386 0.0349 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5653 1.3698 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9083 2.1599 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0244 3.0382 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3567 4.3247 5.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9372 3.9948 3.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0994 4.4358 5.0761 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 10.4295 4.6561 6.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6820 -0.4010 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6820 -0.5350 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0771 2.9390 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0629 4.9404 2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0675 4.7402 3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8355 1.3894 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7605 2.4268 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8666 4.8393 4.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6538 4.2437 6.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0068 5.0599 6.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9932 4.1209 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br
+ OpenBabel08191913473D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0493 0.0803 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5104 -0.7921 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5371 -0.4887 2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5371 -1.2463 4.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9754 -1.4783 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9763 1.3765 -3.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 49 1 0 0 0 0
+ 29 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1nc2c(n1C)cccc2
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9733 0.0908 0.0323 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3433 0.0908 0.0323 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0783 0.7555 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC[C@H]1CO1
+ OpenBabel08191913473D
+
+ 10 10 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCCC(=O)N(c1snc2c1cccc2)CC
+ OpenBabel08191913473D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSCNc1ccccc1
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1
+ OpenBabel08191913473D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCOC(=O)Cl
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+ 5 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(C)C)Nc1snc2c1cccc2
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0993 -0.0079 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5927 1.0948 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(N=Nc1ccccc1)C
+ OpenBabel08191913473D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0329 -0.0689 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8449 -3.0755 4.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6872 -4.8315 3.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8225 -1.1997 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3795 -2.6666 4.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3806 -5.8560 3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4455 -4.3811 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C
+ OpenBabel08191913473D
+
+ 63 62 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 16 -1 17 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(Cc1ccc(cc1)O)N
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ -1.1976 -0.9337 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7043 -1.0770 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1976 0.0861 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6669 1.3273 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3763 2.4314 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5991 2.2953 3.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1296 1.0288 3.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4427 -0.0675 2.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3251 3.4144 3.7309 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6876 0.3299 -1.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0324 0.0645 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5543 -1.7525 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7743 -1.0770 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3476 -1.9968 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2600 1.4393 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7565 3.3933 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4453 0.9107 4.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0904 -1.0407 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6710 4.2998 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7076 0.3299 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3476 1.1104 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 5 17 1 0 0 0 0
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+ 9 10 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCCSCC(C(=O)OC)NC(=O)C
+ OpenBabel08191913473D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9600 0.0653 0.0644 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9200 0.0653 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4267 1.1310 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8234 0.7776 2.6919 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0134 0.7776 2.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5067 2.1402 2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0134 2.4370 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1875 2.6370 -0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4095 2.4907 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8828 2.7680 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9633 2.1402 2.2479 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6983 3.0870 3.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9692 3.0870 3.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9383 4.0659 3.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2767 -0.8939 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2767 0.2742 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4967 1.1310 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0700 2.0902 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6567 0.0274 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6567 0.5687 3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8634 2.8904 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5261 2.0177 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5261 3.7271 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9528 2.7680 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4733 1.4832 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3231 3.5240 4.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3231 4.6921 3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6336 4.6708 4.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(=O)c1ccc(cc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9940 -0.0748 -0.0661 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9540 -0.0748 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4607 1.1978 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1914 1.1287 1.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0935 2.5531 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1561 3.4259 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7679 4.7447 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5805 5.0789 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5890 4.1469 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8678 2.8770 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3295 6.4273 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0390 6.6582 -2.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9536 7.9905 -3.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0329 8.8592 -2.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3189 8.5411 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4447 7.3073 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3107 -0.9244 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3107 -0.1211 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1779 3.1297 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4863 5.5255 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5814 4.4102 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0903 2.1424 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6007 5.8980 -3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6858 8.3168 -3.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8551 9.7634 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6526 9.2633 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8240 7.0532 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 17 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Nc1ccc(cc1)O)CC(=O)C
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9279 -0.0127 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1988 -0.0127 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9338 1.2233 -0.2368 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4038 1.2233 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0888 0.2041 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4702 0.1905 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1663 1.1890 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4892 2.2629 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0907 2.2454 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5163 1.1100 -0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9588 -1.2907 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5916 -1.7673 1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0620 -2.9112 1.9413 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8577 -0.8758 2.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4238 2.0810 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5501 -0.5827 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9988 -0.5980 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0257 3.0621 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5459 3.0382 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9703 0.3370 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7003 -2.0447 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0108 -1.1009 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9053 -0.6681 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3183 0.0417 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5367 -1.3735 3.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0700 0.0248 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3409 0.0248 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1009 1.0194 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6661 2.3740 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0297 3.2150 -1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9662 2.8513 -2.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6213 1.6253 -2.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0656 0.6535 -1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5601 -0.7834 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8727 -1.0525 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3272 -2.3727 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4256 -3.4183 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0847 -3.1078 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6709 -1.8085 -2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8837 -4.7556 -1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1713 -5.0647 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7269 -2.7085 -1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6664 -1.7218 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9693 -2.0821 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3588 -3.4165 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4587 -4.3982 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0678 2.7487 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2368 3.4892 -3.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5361 1.4246 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3886 -3.8871 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6471 -1.5753 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1938 -5.5398 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4802 -6.0887 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3757 -0.6925 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6890 -1.3287 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3778 -3.6767 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7720 -5.4208 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C
+ OpenBabel08191913473D
+
+ 60 61 0 0 1 0 0 0 0 0999 V2000
+ 3.9231 4.2302 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1192 3.5701 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4720 1.7314 1.6920 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.7252 1.0226 2.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8728 1.5152 1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8415 1.2900 0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3565 1.5053 0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.6334 2.0097 -0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1804 0.7477 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2703 0.4281 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0472 0.6272 1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1371 0.3076 2.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9140 0.5067 4.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0038 0.1871 5.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7807 0.3862 6.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8706 0.0666 7.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.7374 -0.0539 9.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5143 0.1452 11.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1751 0.6871 11.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0765 -0.5958 9.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7804 3.5509 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3429 1.2975 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14.1939 -2.3248 9.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14.9820 -1.5650 10.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0579 -1.3995 6.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6679 0.2317 6.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8461 -0.6397 8.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1912 -1.2790 4.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8011 0.3522 4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9793 -0.5192 5.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4576 -1.0380 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0676 0.5932 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2458 -0.2782 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+ 31 58 1 0 0 0 0
+ 31 59 1 0 0 0 0
+ 31 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N1CNC(=O)N(C1=O)C(=O)C
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ 0.4992 1.0440 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0557 0.9337 3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2622 0.9677 3.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2556 0.5560 5.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5336 1.6919 7.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3494 0.2653 8.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C
+ OpenBabel08191913473D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 0.9114 0.0378 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8076 0.5856 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO
+ OpenBabel08191913473D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCC=C
+ OpenBabel08191913473D
+
+ 45 44 0 0 0 0 0 0 0 0999 V2000
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+ 15 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1c(C)ccc2
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=S)NNC(=S)N
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc(cc1)N=Nc1ccccc1
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(OC[C@H]1CO1)CCCCCC(C)(C)C
+ OpenBabel08191913473D
+
+ 40 40 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc(O)c2c(n1)nn[nH]2
+ OpenBabel08191913473D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC
+ OpenBabel08191913473D
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=O)Nc1snc2c1ccc(c2)Cl
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1
+ OpenBabel08191913473D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ -3.5278 -0.0569 7.0201 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.5281 -0.0597 5.6501 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -3.3207 1.1947 4.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7463 3.4425 3.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0263 3.1174 4.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3528 2.0175 5.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6229 4.1508 5.0315 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2178 4.3420 5.7169 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5010 5.1290 5.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0366 0.9699 3.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0458 2.6643 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5863 4.3601 2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8224 1.8222 6.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8482 5.3225 7.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6317 3.9270 7.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4313 4.3285 4.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7865 5.8903 4.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9766 5.6724 6.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N
+ OpenBabel08191913473D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+ 0.5672 -0.9051 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7420 2.7567 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2558 -1.6124 -3.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.0140 1.8330 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC
+ OpenBabel08191913473D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9692 -0.0941 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0575 2.5800 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5642 2.8018 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4141 3.3650 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4141 1.6388 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2075 3.7430 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6342 2.8018 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3
+ OpenBabel08191913473D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(Cl)Cl
+ OpenBabel08191913473D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9900 0.0693 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8733 -1.8495 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5533 -0.8742 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 5 1 0 0 0 0
+ 3 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3
+ OpenBabel08191913473D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0060 -0.0823 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6494 0.8839 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0760 -0.0823 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5706 -0.4118 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2440 1.7483 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0441 4.1256 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5387 5.7944 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2517 5.1196 3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8563 2.9046 6.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6523 2.2670 9.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4769 -0.0201 9.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4852 -1.6699 7.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C
+ OpenBabel08191913473D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9145 -0.0178 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4245 0.2062 -1.4164 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4207 -0.8041 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4920 -1.4265 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3117 -2.2917 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0814 -2.5908 -3.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9607 -1.9494 -4.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1489 -1.0517 -3.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7196 -2.2063 -5.3964 S 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.4746 -3.0564 -6.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6086 -3.7369 -5.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8976 -3.4897 -4.1090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3877 -4.6324 -6.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0818 -4.8516 -7.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0012 -4.2059 -8.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2039 -3.3227 -7.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7131 -4.4793 -9.5479 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9296 -5.8186 -8.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 1.4405 -2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5578 -0.9615 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5578 0.7628 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9845 -0.0178 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6667 -1.2143 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1303 -2.7458 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6739 -0.5654 -3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2173 -5.1374 -5.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3840 -2.8411 -7.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9294 -4.0158 -10.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2970 -5.1325 -10.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3662 -5.3018 -9.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3143 -6.6162 -8.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7049 -6.2185 -7.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4169 2.2861 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8436 1.5055 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3368 1.4285 -3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 9 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1nc2c(n1C)ccc1c2cccn1
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0845 0.0519 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5778 -1.1569 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1528 -0.9956 1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5338 -2.0672 -3.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8875 -2.6051 -4.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9095 -4.0881 -4.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4020 -4.2542 -6.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5930 -3.3237 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2322 -5.4192 -4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8435 -6.4303 -6.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8454 -5.6915 -7.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=CC(=O)CC(C1)(C)C
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9710 -0.0403 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4644 0.4892 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0131 -0.3382 2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3509 0.1838 3.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8056 -0.5864 4.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2126 1.4934 3.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2573 2.3557 2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9413 3.2474 2.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1217 -1.3863 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1836 1.8484 4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0900 2.3977 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2747 3.6942 3.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6612 4.0147 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7319 2.6609 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC[C@@H](C(=O)O)N
+ OpenBabel08191913473D
+
+ 19 18 0 0 1 0 0 0 0 0999 V2000
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+ -1.6906 -2.4826 1.7110 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7772 -1.2994 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3506 -2.1770 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1306 -1.2879 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6975 2.0649 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3506 -2.4749 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7106 -2.4826 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(P1(=O)OCCCN1CCCl)CCCl
+ OpenBabel08191913473D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+ -0.2742 -1.2814 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc2-c1cocc2COC(=O)C
+ OpenBabel08191913473D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9615 0.0634 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(C(Br)(C)C)Br
+ OpenBabel08191913473D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0257 -0.0710 0.0655 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8057 -0.0710 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3123 0.6460 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8057 -0.0701 2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4590 -1.9180 2.5484 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3123 0.6469 3.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2857 -0.0701 2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2723 0.6460 1.3063 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1623 -1.0798 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1623 0.4330 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9557 1.6548 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9557 1.6557 3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9557 0.1428 4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3823 0.6469 3.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9290 0.9387 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9290 -0.5748 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9290 -0.5742 3.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 6 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1c1nc2c(o1)cccc2
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0333 2.5013 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9015 3.3734 0.9396 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7569 4.4188 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3665 4.0884 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9107 2.8422 -1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2766 4.9059 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5512 6.1022 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9612 6.4878 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0466 5.6284 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7431 4.6290 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2454 6.7717 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2130 7.4217 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5739 5.8923 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 11 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C
+ OpenBabel08191913473D
+
+ 43 47 0 0 1 0 0 0 0 0999 V2000
+ 0.9844 0.0810 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5111 0.1748 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9089 0.1748 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5928 1.1746 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9908 1.1816 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6879 0.1631 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9956 -0.8271 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6028 -0.8397 1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1360 -1.9405 2.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1381 -2.6923 3.1489 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.4266 -2.0362 2.7204 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.3979 -3.1601 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8773 -4.4891 2.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7287 -3.9248 3.9528 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8780 -3.1171 4.9253 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -5.2079 0.1523 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3982 -1.5397 4.1669 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -5.5931 -0.6730 3.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7147 0.5740 4.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0583 -2.7468 4.6658 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.7556 -2.8587 5.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3631 -5.0356 4.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6278 0.9172 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6278 -0.8258 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0531 1.9493 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5235 1.9603 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0786 -3.6957 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0597 -3.4481 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8616 -2.5700 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1345 -5.5276 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8657 -4.7394 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6934 -3.6307 5.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1535 0.4479 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5563 0.8779 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8411 -0.9191 4.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3386 -1.0436 3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2017 1.5076 4.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9780 -3.4371 5.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5158 -3.8287 5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1605 -4.6850 5.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7422 -5.7569 3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6089 -5.4886 5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
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+ 19 38 1 0 0 0 0
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+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(Cc1ccccc1)C
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9194 0.0465 0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1456 0.0465 0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8556 1.2519 0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1206 2.4997 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4878 3.0352 1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6898 2.1530 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5943 2.7511 4.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6718 4.0497 4.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5323 4.8667 3.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4867 4.3486 2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3256 1.2519 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3791 3.2227 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0686 2.3081 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8991 1.1136 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4493 2.1064 5.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8350 4.4415 5.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4576 5.9247 3.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4498 5.0095 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6822 0.5844 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6822 0.9305 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6822 2.2407 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 29 33 0 0 1 0 0 0 0 0999 V2000
+ 0.9689 -0.0879 -0.0361 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3389 -0.0879 -0.0361 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9519 0.3765 0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0739 -0.6447 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7063 -0.3457 -2.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3362 -0.9290 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3742 -1.8503 -3.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6914 -2.1809 -2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0747 -1.5520 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5369 -1.8845 0.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.9497 -3.1249 1.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0783 -3.2006 0.5383 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8821 -3.6681 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6895 -3.2200 -1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4246 -3.7463 -2.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0937 -3.3441 -4.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1061 -2.4513 -4.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4479 -4.6613 -2.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6684 -5.0565 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8953 -4.5807 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9153 0.3542 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0373 -0.6824 -4.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7039 -1.8123 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2474 -3.8718 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6383 -3.7565 -4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8735 -2.1939 -5.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0535 -5.0486 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4568 -5.7509 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0858 -4.9216 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 20 29 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N
+ OpenBabel08191913473D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9783 -0.0791 -0.0572 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3083 -0.0791 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0069 1.1116 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3306 1.1194 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0302 -0.0029 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3969 -1.2307 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0104 -1.2758 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3007 -2.5631 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1074 -2.3550 -0.0483 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0643 2.4506 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8798 3.3542 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5148 4.5157 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3096 5.3660 1.9695 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3483 4.8511 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5807 3.9955 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9271 2.7724 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4202 4.3401 -2.0347 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0356 6.1497 0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4724 2.0385 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0993 0.0405 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8280 -3.4362 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2809 -2.5833 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2161 3.1130 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0849 2.0922 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8684 6.7859 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6797 6.4144 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 18 25 1 0 0 0 0
+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 1.0350 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1930 -1.0560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0171 -3.2049 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0778 -3.8502 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0647 -5.3201 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2260 -6.0076 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5777 -5.2938 -1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1921 -7.4160 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9005 -7.4807 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9213 -6.0636 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6367 1.6772 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 1.6322 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1132 -1.5749 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1992 -5.7701 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4878 -7.9274 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Nc1c(C)cccc1C)CN1CCCC1=O
+ OpenBabel08191913473D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 4.4481 -0.1052 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C[C@@](CCC=C(C)C)(O)C
+ OpenBabel08191913473D
+
+ 29 28 0 0 1 0 0 0 0 0999 V2000
+ 0.9734 0.0420 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2268 -0.9425 0.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.7335 -3.3377 2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5156 -4.3306 2.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0223 -4.2477 4.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6656 -5.0908 4.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3768 1.1564 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8035 0.2551 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N
+ OpenBabel08191913473D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0545 0.0619 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2cc(OC)ccc2nc2c1cco2
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0188 -0.0780 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8960 -4.2544 -2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O
+ OpenBabel08191913473D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9324 0.0734 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4
+ OpenBabel08191913473D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 4.8170 1.6610 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6100 0.5200 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6680 2.2780 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0120 2.1670 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6520 0.8560 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8520 -0.3080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3900 -0.1620 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4590 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8230 -1.6560 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6130 -0.5130 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0470 0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2787 2.6262 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2251 3.2520 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6157 3.0504 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0005 -2.2621 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2525 -3.2838 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6450 -3.0499 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8602 -2.4507 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2878 -2.6198 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6788 -0.6077 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6661 1.6017 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9599 0.0803 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4533 -0.4015 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2774 0.3564 2.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7963 -1.6985 1.8593 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3230 -2.1486 3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8296 -1.2206 4.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4874 0.1121 4.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7420 1.0413 5.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2813 -0.8877 9.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6035 -2.2131 9.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3102 -3.0792 8.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6033 1.0726 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6033 -0.5730 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7470 -2.1486 3.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4502 2.0648 4.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5762 -3.7964 4.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(n1)c1CCC3C(c1cc2)O3
+ OpenBabel08191913473D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ -2.7930 1.7830 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5920 0.6630 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2383 2.7559 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7000 -2.9003 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[C-]#N
+ OpenBabel08191913473D
+
+ 2 1 0 0 0 0 0 0 0 0999 V2000
+ 1.0073 -0.0968 0.0242 C 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2682 -0.0968 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+M CHG 1 1 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9548 -0.0107 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6590 -1.8249 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0346 -2.4409 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3104 -0.8140 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6660 -1.8688 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 5 1 7 -1 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)N)ccc2cc1S(=O)(=O)O
+ OpenBabel08191913473D
+
+106113 0 0 0 0 0 0 0 0999 V2000
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+ 71106 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl
+ OpenBabel08191913473D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0603 -0.0753 0.0263 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4303 -0.0753 0.0263 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0434 -1.0927 -0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1653 1.1444 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7310 1.8459 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3165 1.2729 2.4274 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3984 2.9882 1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8393 3.8977 3.3371 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5127 3.4239 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9507 2.7159 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2623 1.5714 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8011 0.6563 -1.7530 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0249 3.1283 -0.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7445 4.2248 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4101 5.0216 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2476 4.6377 1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1631 6.1545 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7255 7.1543 2.4991 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2358 6.4947 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5815 5.7102 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8382 4.5794 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1962 7.9392 0.7190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4232 5.9819 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1086 3.9834 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 21 24 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -2.8310 -0.5060 -0.0080 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 0.4270 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2010 1.8200 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0150 2.5050 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2000 1.8210 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1750 0.4510 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0110 -0.3010 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8320 -0.5050 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4309 2.5252 -0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4353 3.9444 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9845 4.6097 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9187 6.0004 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6829 6.9565 -2.8494 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3055 6.6814 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7884 6.0750 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8797 4.6815 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2759 3.7606 2.4164 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1636 8.5858 -0.4118 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1279 2.3481 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0225 3.5740 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0245 -1.3709 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4677 4.0562 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3475 6.6382 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 15 23 1 0 0 0 0
+ 16 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0382 0.0393 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5315 -1.3881 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0382 -2.2125 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0063 -3.5927 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0306 -4.2698 2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4083 -3.7255 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4863 -2.3607 3.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3436 -1.6219 2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5307 -0.1645 2.3203 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.8128 0.3865 3.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3900 0.5781 1.1777 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6815 0.4637 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6816 0.6196 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1082 0.0393 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5385 -1.3881 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8882 -1.8125 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9669 -4.1007 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7215 -5.2940 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6408 -4.3205 4.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6609 -1.8608 4.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(c1ccccc1)C(=O)Cl
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0628 -0.0260 0.0733 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8428 -0.0260 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3495 0.7211 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0211 0.0834 -2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5264 0.9631 -3.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1248 2.2099 -3.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4071 2.7610 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9892 1.9954 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3495 0.6596 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0802 0.0214 2.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9195 2.3562 1.6557 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1995 -1.0345 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1463 -0.9783 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2869 0.5925 -3.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3491 2.7593 -4.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1674 3.8036 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3677 2.4300 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)Cc1ccc(cc1)N
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0513 0.0628 0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3413 -0.5815 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9768 -1.1582 -1.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1787 -0.5815 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6854 -1.2631 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4787 -2.6397 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7994 -3.2753 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2974 -2.5567 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4974 -1.1756 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2004 -0.5347 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5892 -3.1827 3.8277 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0513 0.0628 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5354 0.4269 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5353 -1.1101 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0739 -3.1972 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6663 -4.3339 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8842 -0.6114 3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3657 0.5179 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9603 -2.6514 4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 -4.1878 3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCSC(=O)Cl
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9636 -0.0388 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4569 -1.3770 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9636 -2.4901 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3602 -2.2219 2.1600 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9636 -0.6284 2.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6942 0.1008 2.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5335 -0.0824 4.4091 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6069 0.1198 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6069 0.7448 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0336 -0.0388 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6131 -1.3770 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8136 -1.5355 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6069 -3.4321 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0336 -2.4901 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 2 11 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 3 14 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)NC(=N)NC
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0692 -0.0130 0.0710 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4392 -0.0130 0.0710 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0523 0.9653 -0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1492 -1.1461 0.5489 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4142 -2.3191 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0721 -3.3689 1.4866 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9442 -2.3191 1.0437 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2092 -1.1461 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1692 -1.1461 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0921 -3.3689 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4342 -3.1330 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4059 -1.4334 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4059 -0.7543 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9046 -0.3968 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 8 14 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7950 1.2130 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5180 1.6660 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0420 -1.0910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3349 -2.5314 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5401 -2.9348 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 -4.3751 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7861 -4.9171 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1508 -6.2455 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4424 -7.0502 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4702 -6.4629 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1467 -5.1379 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6561 0.9627 -0.0333 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9032 1.8355 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8832 1.7919 -1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N
+ OpenBabel08191913473D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCC12OOC2(C)c2c(O1)cccc2
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913473D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1COCOC1
+ OpenBabel08191913473D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+ -0.5820 1.1930 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7680 -1.1110 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0235 2.1133 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCOc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)OCCO)OCCO
+ OpenBabel08191913473D
+
+ 94 98 0 0 0 0 0 0 0 0999 V2000
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+ 52 94 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)c(C)c1c(c2C)cccc1
+ OpenBabel08191913473D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9055 -0.0281 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3988 1.3515 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6896 1.5231 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4210 3.9001 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2152 0.6609 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9316 2.8586 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7353 5.8887 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3826 4.3513 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3426 7.6394 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1376 9.5398 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(N)snc2cc1
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0228 -0.0700 0.0676 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3928 -0.0700 0.0676 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.9553 1.6958 3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1993 1.3907 4.2971 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3287 0.5036 4.7339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4849 0.2096 3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3836 -0.6363 3.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4743 1.4673 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5174 3.1423 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0563 -1.2380 4.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8844 -1.3372 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C
+ OpenBabel08191913473D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0617 0.0688 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5550 1.0967 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2271 0.7049 -2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7338 1.7328 -3.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2444 3.7399 -4.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6131 4.1412 -4.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5566 3.1936 -3.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1912 1.7829 -3.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9600 0.7843 -3.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5023 5.1482 -3.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2285 5.3222 -4.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2353 4.5449 -4.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7588 6.0066 -2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4590 5.5564 -4.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7050 -0.9018 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4856 -0.3269 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9058 1.8974 -2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2227 5.6990 -5.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0104 4.0094 -5.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2217 5.5962 -4.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6032 7.0363 -2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7675 5.8668 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0863 5.7209 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2791 4.9544 -5.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@@H](C(F)(F)F)Br
+ OpenBabel08191913473D
+
+ 8 7 0 0 1 0 0 0 0 0999 V2000
+ 0.9120 -0.0390 -0.0271 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6920 -0.0390 -0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.3453 -1.8111 0.4967 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCNCCNCCN
+ OpenBabel08191913473D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0647 -0.0155 -0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0914 3.2419 -1.8535 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0680 2.7464 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4953 0.8711 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9580 3.7797 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7114 3.3917 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9181 1.0480 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5581 1.3805 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccccc1)C
+ OpenBabel08191913473D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0037 -0.0784 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5136 -0.4397 1.2760 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3315 0.4993 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0868 0.6085 3.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1478 1.1967 4.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1210 1.9089 3.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2681 1.8110 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3431 1.1421 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9990 2.7611 4.3914 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9253 3.4323 3.8377 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8032 4.2845 4.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1491 4.2951 4.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8597 5.3971 4.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4330 6.1544 5.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1079 6.0480 6.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3178 5.0812 5.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6470 0.8965 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1627 1.0545 5.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1158 2.2619 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4388 1.1390 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6096 3.5384 3.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8088 5.6334 4.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0889 6.8156 6.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6801 6.7275 6.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3023 4.9692 5.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5061 -2.5260 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9328 -1.8141 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4259 -1.8267 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2
+ OpenBabel08191913473D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0180 -0.0020 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3520 1.1660 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8854 -2.1141 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCCCC[C@@H]1OC1
+ OpenBabel08191913473D
+
+ 23 23 0 0 1 0 0 0 0 0999 V2000
+ 1.0039 0.0893 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1963 1.0007 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2229 3.2178 -2.5183 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.5529 0.8372 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5529 0.2203 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3463 2.5050 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5529 4.3939 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1263 3.4500 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3463 3.9981 -3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3463 2.2739 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2230 3.4772 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7444 4.4321 -3.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4528 4.0336 -4.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCN
+ OpenBabel08191913473D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9014 -0.0107 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0586 -0.4553 2.8209 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6586 -1.3116 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3986 0.2833 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3986 -0.2913 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CC=C2C(C1)CCc1c2cccc1
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 3.4790 -0.2850 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4274 -2.3747 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5752 -0.2336 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4583 -1.7771 -0.0141 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -2.6367 1.6772 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 1.6322 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0135 -2.8049 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 9 1 11 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccccc1CCl
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9317 0.0659 -0.0315 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1cnc(c1c1ccccc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 2.2000 0.0180 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0720 1.0730 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3530 -0.7280 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2921 -3.0696 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2-c3ccccc3Cc2cc1C
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -2.7650 -0.9471 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913473D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9432 0.0344 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1694 0.0344 -0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9044 -0.7752 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5662 -0.8191 -2.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2084 -1.6759 -3.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2098 -2.5184 -2.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0740 -3.4956 -3.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6351 -3.4953 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5482 -2.4795 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8910 -1.6195 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8609 -5.0168 -2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9172 -5.4335 -4.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0462 -4.8761 -5.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1362 -3.9067 -4.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7966 -0.1756 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9455 -1.6978 -4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3419 -4.2388 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4987 -3.0259 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1397 -1.6047 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5272 -5.4325 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6245 -6.1799 -4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0903 -5.2092 -6.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4862 -3.4756 -5.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913473D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0273 0.0733 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5602 1.6285 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9456 2.9038 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2385 4.0050 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2206 2.5327 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3610 2.3236 -1.0513 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1096 3.4778 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7439 4.3450 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1425 5.6271 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1855 5.9194 -2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8448 4.9531 -3.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6251 5.3781 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6038 5.6022 2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1136 7.8077 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6421 8.8127 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6706 -0.1681 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0930 0.7791 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9300 8.0390 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Oc1ccc(cc1)N
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2570 0.0005 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9665 1.2306 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7944 2.1417 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4764 3.3391 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3704 3.6451 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5314 2.7183 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8325 1.5249 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0490 4.8097 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3215 4.0468 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2026 2.9370 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9564 0.8295 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6889 5.0256 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9228 5.4751 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C
+ OpenBabel08191913473D
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
+ 1.0157 -0.0434 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5742 -0.9024 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5940 1.4373 1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0196 -1.5847 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4599 2.4950 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0037 5.1089 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8805 2.1314 2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9649 3.8462 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1512 5.8599 -5.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4467 5.1265 -3.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3457 8.4147 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1137 7.6934 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2462 7.4513 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0882 6.0726 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5174 7.2716 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7174 1.6129 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9577 2.1290 3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8722 3.1408 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)[C@H]1OC1
+ OpenBabel08191913473D
+
+ 20 21 0 0 1 0 0 0 0 0999 V2000
+ -3.3283 -5.2394 2.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3533 -3.8927 1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0154 -3.7250 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0107 -2.4945 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 -1.3670 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6822 -1.4953 1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6775 -2.7530 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.0580 0.6791 -1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0853 1.3184 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0083 -5.8963 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3390 -5.6438 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6199 -5.1381 3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7536 -4.5841 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7598 -2.3960 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9508 -0.6345 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9314 -2.8495 3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2489 0.0112 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8553 1.6363 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5517 2.2279 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9655 0.0919 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3076 0.6224 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2100 0.7002 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5828 2.1249 1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1144 2.3337 3.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8697 2.7919 4.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3317 1.9423 3.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9911 1.1457 2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2585 0.8120 2.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8851 -0.0131 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9699 1.2209 3.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3662 2.0474 4.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0117 2.4074 4.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3587 3.2232 5.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1387 2.4712 5.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4426 2.0752 5.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9879 1.3058 4.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3189 0.8638 3.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9855 0.0919 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5442 -0.0026 1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6763 0.4693 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1149 2.8374 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6435 2.2537 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8435 3.0357 3.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8433 -0.2767 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6022 3.4706 5.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7146 3.0926 6.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0398 2.3943 6.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0176 1.0328 4.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8003 0.2319 2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 16 28 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 29 1 0 0 0 0
+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc[n+]2c(-c3cccc[n+]3CC2)c1
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 2.8030 1.5350 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4830 0.3400 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7880 -0.8460 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4070 -0.8340 -0.1470 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.7140 0.3770 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7650 0.3420 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5030 1.5260 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8280 1.4490 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4110 0.2660 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6920 -0.8400 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4030 -0.8140 0.1420 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.6640 -2.0660 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6500 -1.9980 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4210 1.5610 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3515 2.4455 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5530 0.3333 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3176 -1.7671 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0083 2.4687 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4196 2.3288 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4790 0.2048 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1953 -1.7796 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2174 -2.8566 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5446 -2.2509 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4413 -2.0366 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2295 -2.8040 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8998 2.4869 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M CHG 2 4 1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cccnc1
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9967 0.0722 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2867 -0.7811 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9221 -1.5448 -1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2333 -0.7811 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9376 0.4253 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3251 0.3618 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9386 -0.8691 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2704 -2.0267 -0.8607 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9294 -1.9736 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9967 0.0722 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4263 1.3648 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9091 1.2581 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0074 -0.9012 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3784 -2.8908 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl
+ OpenBabel08191913473D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9321 -0.0732 -0.0056 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7121 -0.0732 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9142 -2.5066 -4.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4609 -0.9381 -6.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9677 -1.0265 -7.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0941 -2.4897 -6.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1341 -3.9930 -5.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9274 -4.2223 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9274 -5.5615 -3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3541 -4.5679 -3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9008 -2.9994 -5.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9007 -4.6410 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9008 -3.3018 -3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3
+ OpenBabel08191913473D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0270 0.0960 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5537 0.1935 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0604 -0.9920 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5870 -2.1971 -1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5537 -0.8877 -3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4087 0.3357 -4.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0456 0.4466 -5.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3581 -0.6618 -6.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2188 -1.9350 -5.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2430 -2.0435 -4.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3846 -3.3760 -3.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8397 -3.5282 -2.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9775 -4.7579 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6562 -5.9610 -2.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7839 -7.2354 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4673 -8.3374 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0143 -8.2123 -4.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1262 -6.9840 -4.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1890 -5.8352 -3.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0527 -4.4981 -4.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4030 -4.3284 -5.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5354 -3.1011 -6.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5163 0.1935 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1512 1.4156 -5.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7078 -0.5619 -7.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3227 -4.8430 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1279 -7.3441 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5689 -9.3106 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2273 -9.0908 -4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4757 -6.9008 -5.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6510 -5.1917 -6.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8859 -3.0124 -7.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)CS/C=C/Cl
+ OpenBabel08191913473D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0056 -0.0745 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5156 -0.3695 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0223 0.6906 2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1964 1.4052 3.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4184 0.8826 2.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0044 -0.3695 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6077 -1.6318 0.2724 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0044 -1.2686 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2223 -0.1769 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3710 0.1803 -3.2522 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6656 0.8416 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0256 -0.0745 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8723 -1.3305 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7517 1.5800 3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3611 -0.5842 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3611 0.5915 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2629 -1.9124 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0362 0.4669 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3
+ OpenBabel08191913473D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9239 -0.0239 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2139 -0.5512 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5743 -1.7267 -1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1937 -2.3001 -2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1817 -3.5211 -3.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6290 -4.0940 -4.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2645 -5.3120 -4.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0274 -5.8363 -5.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1693 -5.1784 -6.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5521 -3.9919 -5.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7901 -3.4252 -4.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1818 -2.1526 -4.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3930 -1.6125 -3.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7654 -0.3891 -2.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9783 0.1588 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3620 1.3749 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5011 2.0222 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2780 1.4983 -2.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9236 0.2830 -2.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6941 -0.2842 -4.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3319 -1.4648 -4.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9239 -0.0239 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4535 -2.2298 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0590 -4.0309 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6112 -5.8288 -4.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7445 -6.7656 -6.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7545 -5.6081 -7.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4327 -3.4956 -6.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7733 1.8075 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7858 2.9495 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1522 2.0210 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5717 0.2212 -4.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9306 -1.8787 -5.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1[nH][nH]c(=O)c2c1cccc2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9527 0.0481 -0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2236 0.0481 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2210 -1.1071 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9393 0.0010 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2084 -0.0658 -0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9352 1.2405 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0455 2.3738 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3940 -1.9730 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7030 -2.0044 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2626 2.4985 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4785 4.5034 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8198 4.3308 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0582 2.4237 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0162 -0.0903 -0.0399 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3862 -0.0903 -0.0399 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9992 0.9530 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1212 -1.3410 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7540 -2.2210 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4374 -3.4031 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5382 -3.7495 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9326 -2.8414 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1895 -1.6574 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1163 -3.1237 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8646 -4.2451 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4720 -5.2053 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2940 -4.9768 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9070 -5.9603 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6584 -7.0919 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8428 -7.2919 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2374 -6.3668 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9378 -1.9728 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1273 -4.0724 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4608 -0.9915 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4058 -2.4469 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7518 -4.4162 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0092 -5.8195 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3369 -7.8239 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4398 -8.1613 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1398 -6.5301 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1
+ OpenBabel08191913473D
+
+ 36 39 0 0 1 0 0 0 0 0999 V2000
+ 1.0624 0.0151 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5557 -0.2449 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8844 -1.4003 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7582 -2.4311 1.4288 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0518 -1.9830 -0.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.3182 0.7860 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1588 -5.7548 -1.1134 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0901 -4.5134 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4698 1.6221 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9113 -0.1845 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0891 -4.4502 3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3277 -7.6055 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5604 -6.5890 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4520 -4.2910 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2
+ OpenBabel08191913473D
+
+ 35 40 0 0 0 0 0 0 0 0999 V2000
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+ 0.2275 -0.6072 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5785 -0.4983 2.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0538 -1.2691 3.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0514 -2.1649 2.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8828 -3.0989 3.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7785 -3.7991 2.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4746 -3.2790 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7564 -1.4866 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8384 -5.2167 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1866 -5.4258 4.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C
+ OpenBabel08191913473D
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 26 1 28 -1 29 1 31 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)Sc1c(N2)cccc1
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1
+ OpenBabel08191913473D
+
+ 28 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC
+ OpenBabel08191913473D
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCCl
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl
+ OpenBabel08191913473D
+
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+ 24 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC
+ OpenBabel08191913473D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
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+ 0.5291 0.4665 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6391 1.5999 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2c(cc1OC)nc1c(c2O)cccc1
+ OpenBabel08191913473D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0788 0.0353 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5087 -4.3722 -5.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5545 -5.0090 -5.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0670 -2.6018 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8653 -0.4631 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8518 -4.2256 -4.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5701 -5.0270 -5.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9513 -6.0532 -7.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3470 -6.0311 -8.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1213 -5.0128 -7.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C(=C(/C(=O)O)\Cl)/C
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9374 0.0428 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2083 0.0428 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3287 1.3076 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2187 -0.1736 -0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2083 2.5725 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7433 -0.8476 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8787 4.5863 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5932 2.3849 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5932 2.8690 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9036 3.3539 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN1CCNCC1
+ OpenBabel08191913473D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ 0.5252 0.7851 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9956 1.4278 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9985 -0.0710 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5448 0.7851 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9279 1.8095 5.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5982 -0.3867 4.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2ccccc2c2c1cc1ccccc1c2
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0550 0.0534 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5483 1.0988 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3160 4.1249 -3.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0157 3.0902 -2.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1349 1.7603 -3.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8592 -0.8767 -3.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1C=COC=C1
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0601 0.0584 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8660 -0.6239 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2684 4.2204 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C=O)N
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9335 -0.0740 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4435 0.4430 -1.2754 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4016 -0.4005 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8253 0.0464 -3.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6601 -1.3909 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 10 12 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=O)O
+ OpenBabel08191913473D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0838 0.0544 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5771 1.1540 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0838 0.9078 -2.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5771 -0.4379 -2.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1535 -0.5005 -3.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9202 -1.6251 -2.1281 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7271 -0.8929 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7271 0.2277 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1538 0.0544 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4929 1.1540 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 2.1013 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7271 1.6819 -2.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1538 0.9078 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5868 -2.5104 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C
+ OpenBabel08191913473D
+
+ 51 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0292 0.0153 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5558 0.1049 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0625 1.3911 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8446 1.3406 -3.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2118 -0.0021 -3.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9940 -0.0526 -4.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5006 1.2336 -5.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2827 1.1831 -6.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6499 -0.1596 -7.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4321 -0.2101 -8.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9387 1.0761 -8.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4596 2.0933 -8.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7124 2.2471 -11.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4078 -0.2128 -11.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7894 2.4693 -7.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0292 0.0153 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9125 -0.7331 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5142 0.1049 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8040 2.3363 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8552 -0.9076 -3.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2421 2.1788 -5.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2933 -1.0650 -6.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6905 -1.1553 -8.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4728 3.8154 -10.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7419 1.9728 -10.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4414 2.3973 -12.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8262 -1.0325 -10.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3400 -0.1769 -12.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4299 -0.3435 -10.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3427 1.2977 -12.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8288 0.4421 -10.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9572 3.0730 -7.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3839 3.0055 -6.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3839 2.2350 -8.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5191 3.2305 -4.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9457 3.1629 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9457 2.3925 -4.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 49 1 0 0 0 0
+ 21 50 1 0 0 0 0
+ 21 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7950 1.2130 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5180 1.6660 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0420 -1.0910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3349 -2.5314 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5401 -2.9348 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 -4.3751 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1407 -5.1901 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3745 -6.5837 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2912 -7.1203 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0730 -6.3051 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8242 -4.8940 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6059 -4.0923 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5666 -4.6499 2.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8190 -6.0311 2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0748 -6.8308 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5127 -8.9161 -0.0193 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9596 -9.2610 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6561 0.9627 -0.0333 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9032 1.8355 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8832 1.7919 -1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7360 -0.3631 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1353 -3.2864 0.0423 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7582 -3.8826 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7774 -3.9238 -1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5463 -3.5968 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1043 0.0234 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6068 1.9092 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3340 2.7200 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4203 -4.7682 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8366 -7.2159 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4328 -3.0375 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1488 -4.0179 3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5667 -6.4547 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2717 -7.8821 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5770 -10.6420 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6775 -0.0262 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7031 -4.5843 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 36 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 32 34 2 0 0 0 0
+ 32 35 1 0 0 0 0
+ 35 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)c1ccccc1n2C
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9170 0.0374 -0.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1820 -0.9634 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6459 -1.1775 2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0188 -1.9985 2.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1978 -2.6489 2.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6641 -2.4236 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9554 -1.5734 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8763 -3.2162 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8245 -3.4614 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8594 -4.2952 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0010 -4.8957 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1378 -4.7114 2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0415 -3.8746 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0242 -3.4883 3.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8383 -3.9360 4.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4070 0.7317 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9370 0.0374 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5396 -0.6881 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3538 -2.1509 3.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3044 -1.4013 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7330 -2.9978 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5848 -4.4841 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8376 -5.5446 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2918 -5.2082 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6857 -3.6456 5.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7386 -5.0012 4.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9550 -3.4872 4.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 17 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 15 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)N=NC(=O)N
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0308 -0.0270 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2958 0.8606 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9751 0.8606 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0308 1.7482 -1.7340 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3953 2.5156 -2.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1303 3.4032 -3.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4012 3.4032 -3.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3953 4.2908 -4.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5208 -0.6428 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0508 -0.0270 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6247 4.2908 -4.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9053 4.9066 -4.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 11 1 0 0 0 0
+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC([N+](=O)[O-])(Cl)Cl
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9133 0.0412 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4066 -0.9257 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8966 -2.2791 -0.7874 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0998 -3.1893 -0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2435 -2.5236 -0.7335 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.3734 -0.9257 -1.0857 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9999 -0.4191 -2.6856 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5566 -0.2634 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5566 1.0263 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9833 0.0412 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
+M CHG 2 3 1 5 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1OCC1(C)C
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0077 0.0970 -0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2786 0.0970 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3937 1.1569 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2928 0.0974 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3947 -0.9638 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8084 -1.6974 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1139 -2.1829 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3549 0.0979 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2758 0.0976 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 -2.3121 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6609 -2.3105 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0559 -0.9860 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6228 -1.8771 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0363 -2.6673 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4851 -2.8625 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 6 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N
+ OpenBabel08191913473D
+
+ 51 53 0 0 1 0 0 0 0 0999 V2000
+ 0.9419 -0.0598 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2319 -1.1139 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8673 -2.0573 1.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2881 -1.1139 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7948 0.1395 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2881 1.3679 0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7948 1.3428 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5255 2.2886 -1.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCNCCNCCNCCN
+ OpenBabel08191913473D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ncc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913473D
+
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C
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+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)OCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl
+ OpenBabel08191913473D
+
+ 83 87 0 0 1 0 0 0 0 0999 V2000
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+ 38 83 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1NS(=O)(=O)c2c1cccc2
+ OpenBabel08191913473D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -0.2280 -2.9300 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CCOS(=O)(=O)O1
+ OpenBabel08191913473D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ -0.5721 -0.5723 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4484 0.4581 -1.4299 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.3672 -0.0231 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5571 -1.5696 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0989 -0.4599 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2341 0.7107 -3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0190 1.3313 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC
+ OpenBabel08191913473D
+
+ 68 67 0 0 1 0 0 0 0 0999 V2000
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+ -2.6758 1.1804 -3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4558 -0.8399 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4558 -0.6516 -4.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0291 -0.2443 -3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O
+ OpenBabel08191913473D
+
+ 58 61 0 0 1 0 0 0 0 0999 V2000
+ 1.0466 0.0526 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5399 0.7275 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1908 1.7641 1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4096 0.8301 3.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1064 0.9178 3.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6225 2.1338 3.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8465 2.2311 4.9876 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 2.1304 0.7919 5.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8907 0.0376 4.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3581 -1.1170 5.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5223 -0.0677 3.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C
+ OpenBabel08191913473D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9976 -0.0836 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3375 1.9938 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8821 3.4598 -2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1567 2.1484 -2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7861 5.7587 -6.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4206 5.8262 -6.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7374 6.5919 -7.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4923 7.2795 -9.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8092 8.0452 -10.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5767 6.5660 -7.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6410 -0.3626 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0112 1.6847 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5421 0.3744 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1872 3.8728 -4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3678 4.6545 -6.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6286 5.2988 -5.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6690 6.6499 -7.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5607 7.2215 -9.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7407 8.1032 -10.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COO
+ OpenBabel08191913473D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 1.0596 0.0395 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5863 -1.2988 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0263 -1.8908 -1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7029 0.5194 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7029 0.5680 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1296 0.0395 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6929 -2.8332 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 3 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@H](C(=O)O)CSCc1ccccc1
+ OpenBabel08191913473D
+
+ 27 27 0 0 1 0 0 0 0 0999 V2000
+ 0.9915 1.2799 2.0063 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5015 0.0773 1.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0082 0.0723 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0185 0.0773 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6218 -1.4035 0.4694 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0185 -1.4095 -1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5251 -0.1709 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7865 0.9753 -1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3712 2.1549 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3119 2.1799 -3.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9582 0.9997 -3.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5267 -0.1727 -2.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6509 2.1111 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8582 -0.7946 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3625 -1.1419 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3752 0.0808 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3751 0.9492 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0515 -1.4095 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3752 -2.2849 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1419 0.9692 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0273 3.0919 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5551 3.0756 -3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8124 0.9889 -4.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0020 -1.0956 -3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+SC(=N/C=C/N=C(S)S)S
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9336 -0.0391 0.0638 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3303 -1.0006 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1853 -1.5640 2.2998 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6305 -1.4126 2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0840 -0.6900 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5292 -0.5386 0.7963 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3842 -1.1021 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7808 -2.0636 3.0323 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1637 -0.9157 1.3492 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4492 -1.1869 1.7469 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2936 -0.0391 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3258 -1.8709 2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3886 -0.2317 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4208 -2.0636 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8437 -1.5793 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6606 -1.9439 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCC(N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O
+ OpenBabel08191913473D
+
+272283 0 0 1 0 0 0 0 0999 V2000
+ 3.2142 -9.8014 -10.8869 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2137 -10.7507 -10.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6457 -10.9036 -14.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6854 -10.2232 -14.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7737 -12.2208 -13.9286 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3983 -13.0883 -13.7425 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.6589 -12.2391 -13.7402 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.2735 -12.2408 -15.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.5435 -10.2871 -15.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2116 -9.9126 -15.5271 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0310 -10.6680 -15.0838 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.8150 -11.7686 -12.9866 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1638 -11.4006 -13.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9983 -12.6582 -13.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO
+ OpenBabel08191913473D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C
+ OpenBabel08191913473D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C
+ OpenBabel08191913473D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O
+ OpenBabel08191913473D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9737 -0.0635 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5003 0.8327 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0070 2.2344 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1858 2.4508 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6074 3.7310 0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8460 4.8181 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6455 4.5982 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2363 3.2956 -1.1929 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1357 5.7641 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3293 5.8735 -2.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5978 7.3104 -2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5689 7.9508 -1.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3119 7.0287 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4876 7.2158 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2491 6.2006 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4279 9.4088 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7514 7.9374 -2.8184 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9856 6.9348 -3.5726 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3384 7.2065 -2.9106 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0717 7.2671 -5.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5771 5.2856 -3.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9737 -0.0635 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8570 0.5213 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5697 0.8327 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7735 1.6151 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8033 8.2156 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1529 6.3968 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3828 9.8466 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2688 9.8049 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4704 9.6363 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8366 8.9537 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2784 4.7159 -3.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 21 1 0 0 0 0
+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1CCCC2(C1(O)CCCC2)C
+ OpenBabel08191913473D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0781 -0.0277 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5714 1.2921 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9699 2.4291 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4621 3.7583 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0789 3.9990 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6805 2.8619 2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1882 1.5328 1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7898 0.3958 2.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8988 1.9656 4.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2972 3.1027 3.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8337 2.8138 2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7214 -0.1518 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7214 -0.8327 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1481 -0.0277 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4944 1.2574 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5380 2.2608 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7414 4.5534 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6038 3.7247 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1448 4.0330 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7232 4.9287 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0061 1.7351 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1457 -0.5338 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2762 0.3617 3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4726 0.6690 4.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1269 -0.1589 4.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3308 2.1343 5.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1671 1.9318 4.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3631 3.1367 3.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9416 4.0324 4.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2653 2.6455 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1126 2.0185 3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1892 3.7436 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl
+ OpenBabel08191913473D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
+ 3.1060 0.0140 -0.0200 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3710 -0.0080 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6860 1.1920 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6990 1.2000 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3620 -0.0060 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6970 -1.2230 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6960 -1.2300 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4498 -2.4854 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8301 -3.5949 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5830 -4.8573 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6432 -5.0239 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9728 -3.9944 -1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3763 -6.2266 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0259 -7.2628 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9488 -7.1558 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2229 -5.9394 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1692 -5.8391 1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1534 -6.8877 2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5486 -8.0946 2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5787 -8.2252 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5651 -6.3623 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2282 -7.4461 -1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9479 -5.2401 -2.7284 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1809 -3.9866 -2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8669 -2.7838 -2.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0557 -1.6534 -2.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7372 -1.6451 -2.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1221 -2.8658 -2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8535 -4.0229 -2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1050 0.0110 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2259 2.1158 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2410 2.1224 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2372 -2.1526 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7419 -4.0892 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5777 -8.1780 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3852 -4.9268 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9530 -6.7838 3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2759 -8.9133 3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1185 -9.1480 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7456 -5.3312 -3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9151 -2.7157 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5445 -0.7419 -3.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1803 -0.7321 -2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0558 -2.9208 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3490 -4.9617 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 28 44 1 0 0 0 0
+ 29 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)c(N)c1c(n2)cccc1
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0115 0.0993 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5048 -1.0658 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9330 -2.3275 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6903 -3.4411 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0235 -3.3318 -2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4782 -2.0043 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1863 -0.8897 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1538 -1.8666 -3.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6113 -0.5387 -4.3707 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4107 -2.9354 -4.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9575 -4.2631 -4.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2828 -4.4017 -3.1106 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2510 -5.3781 -5.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9403 -5.2233 -6.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3887 -3.9842 -6.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1522 -2.8296 -5.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6548 0.0006 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6548 1.0181 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0815 0.0993 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4667 -2.4202 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0381 -4.3957 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5067 0.0885 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4111 0.2818 -3.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1289 -0.4377 -5.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9275 -6.3534 -4.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1466 -6.0883 -6.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9270 -3.9213 -7.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5028 -1.8812 -6.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 18 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 44 48 0 0 0 0 0 0 0 0999 V2000
+ 1.0661 -0.0614 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5761 1.2476 0.4988 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1393 2.4144 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2173 2.5622 -0.9121 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4600 3.4936 0.8003 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4764 2.8753 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3940 1.5168 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2183 0.6534 2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1293 1.0743 2.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2844 2.5079 3.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4525 3.4148 2.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5765 4.7830 2.8014 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5097 5.2382 3.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3264 4.3472 4.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2177 2.9890 4.1806 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3515 4.8748 5.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2966 4.5623 6.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8870 5.4904 7.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0332 6.1382 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2227 6.2305 5.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2935 5.6946 4.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6460 6.7305 3.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0032 7.5921 2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6170 8.8076 3.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1652 9.3866 4.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5970 8.6101 5.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4543 7.2370 5.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7095 -0.2505 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7095 -0.8249 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1361 -0.0614 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5638 3.4906 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6189 1.7364 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1246 -0.3975 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7455 0.3651 3.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8313 3.6654 7.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4769 5.6852 8.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7416 6.5502 7.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0972 6.7210 5.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3498 5.9544 3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8225 7.3471 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3861 9.2587 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2775 10.4362 4.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2401 9.0337 6.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1861 6.5913 5.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 29 1 0 0 0 0
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+ 2 7 1 0 0 0 0
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+ 25 42 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 43 1 0 0 0 0
+ 27 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(C(Cl)Cl)(F)F
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9353 -0.0612 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4619 0.2353 -1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2653 1.5142 -1.7469 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4919 1.7919 -2.9697 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5786 -1.0249 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5786 0.6790 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0053 -0.0612 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6414 2.5657 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 6 1 0 0 0 0
+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC(=O)O
+ OpenBabel08191913473D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 0.9701 -0.0790 0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0010 1.2336 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl
+ OpenBabel08191913473D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ -4.8216 1.5293 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)CCOOCCC(=O)C
+ OpenBabel08191913473D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9315 0.0531 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)C(c1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N
+ OpenBabel08191913473D
+
+ 30 32 0 0 1 0 0 0 0 0999 V2000
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(Cc1ccc(cc1)C(=O)O)C
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(C(=O)O)CCCCNCC(C(=O)O)N
+ OpenBabel08191913473D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0418 -0.0691 -0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5518 1.3091 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9682 1.3091 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4749 0.7278 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9683 1.5715 2.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4749 2.9966 2.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9449 2.9966 2.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4349 4.3747 1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9283 4.9560 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4349 4.1123 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1656 4.6380 -1.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0919 2.7366 -0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4183 6.3342 0.5081 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3249 2.3122 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3249 0.7151 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5449 0.7278 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1183 -0.2754 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3249 1.1623 3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1183 3.5905 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1183 3.4058 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2849 2.4304 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5049 4.3747 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0783 4.9687 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8583 4.9560 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4252 2.1815 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0783 6.7243 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4383 6.3342 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C
+ OpenBabel08191913473D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+ 4.8662 -2.3406 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4854 -4.4595 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4573 -3.6408 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6607 -2.3718 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3650 -0.3141 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2810 -0.6150 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4771 -5.0399 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2111 -4.1507 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3883 -3.4146 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0320 -4.9317 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7963 -3.4255 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2234 -4.4786 3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc2c1cccc2
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 2.3870 -1.0430 -0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1480 0.1810 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5310 1.5060 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5380 2.5120 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7800 2.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1920 0.8120 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2060 -0.2150 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6280 -1.5690 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9520 -1.8810 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9480 -0.8720 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5580 0.4440 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5681 1.7694 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8190 3.5444 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5228 2.9312 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1013 -2.3517 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2481 -2.9091 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9858 -1.1321 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3049 1.2098 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNNCc1ccc(cc1)C(=O)NC(C)C
+ OpenBabel08191913473D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9004 -0.0005 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4104 0.9207 1.0269 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0096 0.9207 1.0269 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4996 1.8420 2.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9930 3.2455 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1225 5.8409 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4195 5.5534 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8496 4.2527 1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6314 8.3684 1.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0360 8.1040 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4051 8.8789 2.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9299 8.5432 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5437 0.3169 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5437 -0.9885 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9704 -0.0005 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7504 0.6182 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3496 1.2233 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5696 1.8420 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 1.5246 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9746 2.6720 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7616 5.0335 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1095 6.3527 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8841 4.0497 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3258 9.3209 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1692 7.0569 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2719 9.9260 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4275 8.6864 3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7758 8.5697 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6701 7.9977 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9523 8.3507 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7967 9.5903 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN1CCNC(=O)C1=O
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0341 0.0814 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5274 -0.5053 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2168 2.4670 3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6877 1.5980 2.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5426 -0.5053 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9917 -0.3987 4.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2088 0.2245 5.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6525 2.5622 5.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1cccc2
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0109 0.0990 -0.0087 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3809 0.0990 -0.0087 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1159 -0.8882 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6495 -1.0685 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3183 -1.9414 -2.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4318 -2.6129 -2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9824 -2.4046 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8517 -1.3485 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0064 -1.9674 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6890 -2.8277 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1694 -3.0188 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7749 -0.5453 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9548 -2.0761 -3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8997 -3.3133 -3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3531 -0.7158 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4083 -1.7945 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5869 -3.3226 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6911 -3.6553 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9369 0.0174 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2269 0.4228 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2931 0.4228 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9733 0.0344 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4933 0.0344 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1728 0.5589 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5518 0.2430 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2389 -0.1815 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5095 -0.6233 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1447 -0.4683 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1952 -1.2733 -2.1048 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -7.4128 -1.4161 -2.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4738 -1.7197 -3.1806 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9369 0.0174 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8281 0.7282 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4383 -0.2710 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6979 1.1494 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0744 0.3559 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3088 -0.1797 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6019 -0.7555 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1c1ccccc1o2
+ OpenBabel08191913473D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9694 -0.0950 0.0057 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 4.0684 1.5753 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6760 1.8551 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9727 0.1008 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1720 1.5982 4.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1c(=O)n(C)c2c(c1=O)nc[nH]2
+ OpenBabel08191913473D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0052 -0.0069 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0402 3.0023 2.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4115 1.6723 3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1276 0.6720 2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4593 -0.5326 2.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0588 2.9026 4.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4678 3.2162 5.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3171 4.7551 4.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c2c1cccc2)O
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ -1.7059 3.3340 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=O)(OC=C(Cl)Cl)OC
+ OpenBabel08191913473D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C
+ OpenBabel08191913473D
+
+ 72 73 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 17 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1
+ OpenBabel08191913473D
+
+ 34 39 0 0 0 0 0 0 0 0999 V2000
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+ -3.4980 1.6830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4080 0.6460 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9970 -0.6750 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6360 -0.9870 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1700 -2.3690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4837 3.4668 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8422 2.6961 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4546 0.8683 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7242 -1.4599 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8827 -3.1671 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5279 -3.6753 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(n1)C1OC1C1C2O1
+ OpenBabel08191913473D
+
+ 19 22 0 0 0 0 0 0 0 0999 V2000
+ 2.3760 1.1580 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7140 -0.1790 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5820 -0.8620 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2620 0.5110 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1340 1.5120 -0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0930 0.6180 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1420 1.4290 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2800 0.7440 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9491 0.3264 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8863 0.9380 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9734 -0.1302 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2101 -2.4731 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCOC(=O)c1ccc(cc1)O
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0617 -0.0690 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2446 2.4043 5.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5771 3.1466 7.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7050 0.3769 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5150 -1.4990 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9117 -2.0597 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7050 -3.1392 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7458 -0.7292 5.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5248 3.9659 4.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5550 2.7388 7.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=NC(=O)C)C=C1
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FCC(F)(F)F
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0291 -0.0577 0.0763 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3591 -0.0577 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8658 -0.7832 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1958 -0.7832 -1.1595 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2
+ OpenBabel08191913473D
+
+ 52 60 0 0 0 0 0 0 0 0999 V2000
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+ 36 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(Cl)cc(c1)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9251 0.0576 -0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2977 1.4169 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1CCOCCOc2c(OCCOCC1)cccc2
+ OpenBabel08191913473D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 18 19 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 19 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O
+ OpenBabel08191913473D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0014 0.0633 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5281 -1.0806 -0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2016 -1.0117 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5257 -2.1653 -2.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2632 -1.9919 -3.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6081 -3.1642 -4.6461 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.2497 -4.2831 -4.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3301 -3.0066 -5.7997 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.6714 -0.7398 -4.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3667 0.3643 -3.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6399 0.2288 -2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8313 1.7409 -3.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2416 2.0566 -5.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3487 1.7601 -4.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3682 2.7828 -2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4091 -0.5900 -5.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6447 0.0403 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2186 -3.1379 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4179 1.0903 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5675 1.3232 -5.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5686 3.0257 -5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1734 2.0431 -5.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7638 1.5379 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6757 2.7292 -4.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6747 1.0267 -4.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7833 2.5606 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3000 2.7693 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6952 3.7518 -3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7061 0.3182 -5.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 6 1 8 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F
+ OpenBabel08191913473D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0379 0.0618 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5646 -0.7504 0.9954 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9076 -2.1274 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6383 -2.6330 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4176 -2.9682 2.1462 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4275 -2.3834 3.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4519 -1.5611 2.8957 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9512 -1.0860 4.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1786 -1.7026 5.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2180 -2.5238 4.4884 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4543 -1.4686 6.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4956 -0.6248 6.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2381 -0.0033 5.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9823 -0.2234 4.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8392 -0.3685 8.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1669 -0.9317 9.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9871 0.5613 8.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2484 0.2697 8.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3076 1.1137 8.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0638 2.2219 9.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8439 2.5470 9.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7841 1.7115 9.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1047 3.0383 9.4481 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6813 1.0623 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6813 -0.3267 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1079 0.0618 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6640 -3.9574 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7937 -1.3325 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8741 -1.9308 7.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0279 0.6624 6.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5576 0.2535 3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4213 -0.6184 7.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2955 0.8939 8.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6959 3.4244 10.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7985 1.9566 9.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O
+ OpenBabel08191913473D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9539 0.0449 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4805 -1.1387 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2184 -3.3061 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0484 -5.5451 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3530 -5.1660 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3474 -6.1545 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9236 -5.8210 -2.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6597 -7.8121 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7088 -6.8825 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7209 -7.5555 -1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2061 -3.0435 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6236 -4.1368 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9953 -6.1139 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2291 -5.8935 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3277 -7.7939 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6010 -8.3964 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4352 -8.2873 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4072 -7.4523 -2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7901 -8.5940 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6779 -7.0939 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0749 -7.7166 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC2=[N+](C(/C(=N/c3ccccc3)/C2=C1)(c1ccccc1)c1ccccc1)[O-]
+ OpenBabel08191913473D
+
+ 48 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0594 0.0565 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3303 0.0565 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1701 3.6526 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8719 4.3847 2.2166 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.7944 5.5297 2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9461 10.0334 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 6 1 30 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1OC(=O)C=C1CCl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0712 -0.0182 0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5979 -0.8096 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9481 -0.7807 -0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2560 -2.0672 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2930 -2.3228 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0517 -2.9526 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0201 -3.5826 0.2985 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0305 -4.0040 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1ccccc1)CCN=N#N
+ OpenBabel08191913473D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+ -1.4568 1.3909 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9668 2.7329 -0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3068 0.6571 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3068 -0.5898 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5268 1.3909 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1002 1.1209 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 26 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccc(cc1)N(C(=O)C)O
+ OpenBabel08191913473D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9427 0.0597 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4360 1.1951 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9094 1.0180 -2.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3055 0.9837 -2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8175 1.7023 -3.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1507 1.3641 -3.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9809 0.7190 -3.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4215 0.0863 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0954 0.2634 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4286 0.6832 -3.3681 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9880 1.3777 -4.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2396 1.3467 -4.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0696 2.1329 -5.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2564 0.0025 -2.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5860 -0.8730 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5860 0.1932 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0127 0.0597 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6340 1.1951 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7927 2.1278 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2558 2.4458 -4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5114 1.6510 -4.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0252 -0.5561 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6956 -0.1833 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3549 1.4559 -5.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5580 2.9033 -4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6493 2.5711 -6.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2010 0.0808 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(c1ccc(cc1)Oc1nccs1)C
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0084 -0.0885 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2984 -1.1291 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 -2.0605 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2216 -1.1291 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7283 0.1385 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5189 1.3354 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6041 2.4763 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1725 2.4929 2.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4157 1.2764 3.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2318 0.1119 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5128 3.7088 3.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1230 3.6821 4.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5533 3.1431 5.6996 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3247 3.2566 6.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5258 3.8834 6.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6836 4.3630 4.9673 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7283 -1.1841 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0084 -0.0885 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5783 -1.9828 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3115 1.3921 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1784 3.3891 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7542 1.2304 4.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4966 -0.8248 3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0125 2.8900 7.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2632 4.0544 7.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3716 -2.0765 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7983 -1.1841 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3716 -0.3304 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)O
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9257 0.0583 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4190 0.6251 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9257 2.0484 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0998 3.0078 1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3218 2.3061 1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5690 0.6612 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5690 -0.9436 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9957 0.0583 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6510 0.6251 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7757 0.0222 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6551 3.2425 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)c1ccc(cc1)N(C=O)O
+ OpenBabel08191913473D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0635 -0.0317 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5569 1.3388 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4263 1.6987 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9330 2.0214 -3.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9211 1.2396 -4.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4547 1.7777 -5.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7516 2.4803 -9.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5131 1.3388 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN=C=S
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0661 -0.0711 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5594 -1.2040 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0494 -2.4869 -0.3293 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9356 -2.9834 -0.1263 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7094 -0.2074 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7095 0.8627 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5106 -1.2040 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9161 -1.0677 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 4 5 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(n1)c1[nH]ccc1cc2
+ OpenBabel08191913473D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
+ 2.6940 1.3000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2060 0.1260 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9340 0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8470 1.6050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0570 1.1200 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0000 -0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6850 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0780 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2230 -1.9900 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3535 2.1425 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9634 -1.9401 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6025 2.5953 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9553 1.7014 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8412 -0.9402 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6868 -2.7229 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OO[C@@H]1CCCc2c1cccc2
+ OpenBabel08191913473D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
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+ -0.8182 1.2487 0.4685 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.2439 2.6260 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0050 3.2627 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8987 2.5475 2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7491 1.0328 2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2649 0.4420 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1289 -0.9554 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4526 -1.7652 2.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9499 -1.1555 3.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0905 0.2308 3.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2918 0.7638 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2724 2.6938 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6689 3.1336 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2660 4.2993 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5565 2.8799 3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9280 2.8120 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7642 -1.4165 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3244 -2.8263 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2152 -1.7428 4.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4757 0.6972 4.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(=C)Br
+ OpenBabel08191913473D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9901 0.0200 -0.0975 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9501 0.0200 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4568 -0.7059 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2389 -0.0515 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9833 -2.5846 -1.6291 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3068 1.0288 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3068 -0.4778 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5956 -0.5625 -3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4974 0.9741 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.2260 -0.3180 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2080 1.1680 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0580 1.8570 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1217 1.6029 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1C(=O)O
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)O)O
+ OpenBabel08191913473D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C
+ OpenBabel08191913473D
+
+ 78 78 0 0 0 0 0 0 0 0999 V2000
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+ 32 78 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C
+ OpenBabel08191913473D
+
+ 37 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9732 0.0887 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 6 1 8 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc(c1)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.6780 -1.4650 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6440 -0.5060 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C
+ OpenBabel08191913473D
+
+ 39 38 0 0 0 0 0 0 0 0999 V2000
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+ 17 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3
+ OpenBabel08191913473D
+
+ 48 50 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(c2c1C(=O)c1ccccc1C2=O)N
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9791 -0.0700 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1801 -1.7088 3.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0077 -1.6685 3.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9142 -2.3903 4.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3379 -0.8410 3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9461 -2.1078 4.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2416 -3.9857 6.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8919 -4.7194 6.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ -5.6432 5.6068 0.0362 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C
+ OpenBabel08191913473D
+
+ 47 50 0 0 1 0 0 0 0 0999 V2000
+ 1.0524 -0.0817 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0523 0.8909 -3.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4109 1.2230 -6.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7332 0.4804 -4.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[Si](N=N#N)(C)C
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0703 -0.0501 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4469 -1.6803 0.7218 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0536 -1.9079 2.4225 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4231 -1.6803 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7797 -1.5465 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7797 -2.6132 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7797 -0.8813 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7136 -2.9430 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1
+ OpenBabel08191913473D
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 1.0022 -0.0678 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4457 -1.1406 -3.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3996 -3.5785 -4.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6628 -2.1870 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9938 -3.9959 -3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6597 -3.4826 -3.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6357 0.8506 -8.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7088 3.9401 -7.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 50 1 0 0 0 0
+ 26 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)P(c1ccccc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1658 0.5252 -0.2494 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4474 1.4970 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9565 2.7734 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9008 3.0459 -4.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3448 1.8002 -4.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0835 1.0575 -2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0436 -1.0755 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7683 -1.3560 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6314 -2.4701 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5330 -3.3916 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7476 -3.0813 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9759 -1.9445 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 1.9107 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0678 3.2318 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9696 4.2612 -2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9946 3.6862 -4.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1097 1.3979 -5.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5824 0.1164 -3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6831 -0.7821 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4187 -2.5732 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0405 -4.3306 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7337 -3.7331 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3143 -1.7578 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONC(=O)c1ccc2c(c1)cccc2
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9287 -0.0200 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4720 0.8841 -0.8553 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4272 1.6661 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0036 2.5048 -2.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9217 1.4717 -1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7972 -0.0059 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6912 1.0949 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1484 2.4187 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7470 2.5645 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0602 3.5141 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3975 3.3029 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9421 2.0113 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0773 0.9308 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9287 -0.0200 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5308 1.0145 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8081 -0.6841 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1841 -0.9956 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3233 3.5462 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6853 4.5154 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0561 4.1460 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9974 1.8656 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4810 -0.0594 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1ccc2c(c1)nc([nH]2)N
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9707 0.0449 -0.0844 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2316 0.0449 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7516 0.0449 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4459 -1.1652 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8226 -1.1814 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8369 1.2371 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4388 1.2425 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8531 2.2882 -0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0210 1.7151 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8760 0.3245 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9043 -2.0879 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9044 2.1694 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6401 -0.3512 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1811 1.9008 -0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3258 3.4466 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC12OOC1Oc1c2cccc1
+ OpenBabel08191913473D
+
+ 20 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9218 0.0555 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4151 1.4199 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4689 1.3276 -1.8827 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8352 2.8026 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9447 1.5313 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8757 0.6942 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8468 1.0224 1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7909 2.2865 2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8233 3.1452 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5651 -0.6920 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2175 3.6953 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9082 -0.2605 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6146 0.3241 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5276 2.5614 3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7881 4.1037 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c(c1Cl)Cl)Cl
+ OpenBabel08191913473D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9401 -0.0640 -0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2301 -1.2807 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8566 -1.5955 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1785 -2.9659 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9845 -3.7476 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1223 -3.3326 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5840 -2.1382 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9777 -1.7745 2.1096 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1482 -4.3020 2.7119 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8804 -5.2691 0.5648 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9401 -0.0640 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4199 -0.8390 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5506 -3.3808 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
+ OpenBabel08191913473D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ -4.9360 1.1690 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5530 0.5750 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3930 -0.7940 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1080 -1.3610 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0340 -2.7250 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9620 -0.5390 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1420 0.8530 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4120 1.4050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0980 2.9780 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4140 1.1520 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5330 -2.3830 -0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8800 -0.7710 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1250 -2.0960 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9510 0.0970 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7750 1.4500 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5010 2.0000 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0413 1.7686 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0879 1.7778 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6616 0.3827 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2538 -1.4295 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8716 -3.2711 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5287 2.4686 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3650 -2.7449 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9445 -0.3003 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6282 2.0935 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3642 3.0609 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 21 1 23 -1 31 1 33 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(/C(=N/O)/C=O)N=O
+ OpenBabel08191913473D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9418 -0.0645 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4351 1.3286 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5449 1.7415 -6.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.4425 -1.0574 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C(C[C@@H]1OC1)CC[C@@H]1OC1
+ OpenBabel08191913473D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9579 0.0203 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CCC(C)C
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
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+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2
+ OpenBabel08191913473D
+
+ 41 46 0 0 0 0 0 0 0 0999 V2000
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+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(O)C
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0841 -0.0528 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5774 -0.4041 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9426 -0.4041 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2992 -1.1275 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCl
+ OpenBabel08191913473D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 1.0602 0.0376 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4668 1.0719 1.2510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7035 0.4146 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1NCC(=O)N1
+ OpenBabel08191913473D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
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+ 1.1110 0.1130 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7080 -1.3490 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 0.1140 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3110 0.5160 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0320 0.8980 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0854 -1.9317 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0396 -1.8749 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0322 1.9168 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC[C@H]1CO1
+ OpenBabel08191913473D
+
+ 14 14 0 0 1 0 0 0 0 0999 V2000
+ 0.4662 -0.0987 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-]
+ OpenBabel08191913473D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 19 1 22 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NN(c1ccc(cc1)C)c1ccc(cc1)C
+ OpenBabel08191913473D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O
+ OpenBabel08191913473D
+
+ 44 48 0 0 0 0 0 0 0 0999 V2000
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+ 25 44 1 0 0 0 0
+ 26 27 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCl
+ OpenBabel08191913473D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0579 -0.0792 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3479 0.7111 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9834 1.4184 -1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1721 0.7111 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7654 -0.9417 -1.2524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0579 -0.0792 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5287 1.0563 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5287 1.3594 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(CCl)Br
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0110 0.0636 -0.0763 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7910 0.0636 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2977 -0.0627 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7911 1.1104 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3844 2.6321 -1.6193 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2577 -0.0627 -1.5038 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1477 0.9784 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1477 -0.7621 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9410 -0.9774 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1477 1.0214 -3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7211 1.1104 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 8 1 0 0 0 0
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+ 3 6 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C
+ OpenBabel08191913473D
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
+ 0.9062 -0.0080 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4329 1.3307 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7638 2.1867 1.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3253 3.4271 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6925 4.3768 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1809 5.2411 2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6006 6.2380 3.8550 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0843 5.3829 3.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9914 4.4495 2.6271 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2078 5.6895 4.1944 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5486 3.9103 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8556 3.1162 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0386 5.2961 -0.1433 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6835 6.2146 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9449 6.6214 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1136 6.1790 1.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5843 7.6489 2.7887 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2126 5.5141 1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0215 6.4835 2.8079 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3811 8.6746 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8503 8.7781 2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5938 10.0698 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8152 10.1908 2.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9237 11.1414 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6183 12.3481 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7239 12.0729 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5110 11.4960 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3310 11.2260 -1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6945 11.2014 -2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6323 10.2252 -1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4380 12.4931 -2.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1967 10.5912 -3.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8436 9.8647 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0254 10.8707 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4371 12.0607 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0059 13.6704 0.1899 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8404 14.2011 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4022 13.2389 -1.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1720 12.0038 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5495 -0.5230 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5495 -0.5017 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9762 -0.0080 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2194 5.2989 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2028 6.4324 4.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0694 5.1803 3.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6250 5.6204 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1903 7.0624 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5825 4.5154 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9687 12.7777 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9581 13.0353 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9827 10.6547 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4654 10.0178 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1089 9.3159 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7778 13.1803 -2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2711 12.2857 -3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7884 12.9226 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5366 11.2784 -3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6734 9.6819 -3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0298 10.3839 -4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8525 9.9111 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0343 10.8242 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8897 15.2279 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3757 10.6674 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8223 10.8684 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4904 9.9196 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 41 67 1 0 0 0 0
+ 41 68 1 0 0 0 0
+ 41 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)c1n(C)cnc1N(N=O)C)C
+ OpenBabel08191913473D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0778 -0.0223 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -0.0223 -0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2790 2.1987 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7590 2.1987 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0438 1.8650 -0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4265 1.4954 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3167 1.9793 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3314 2.3973 -1.8168 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0371 2.5296 -2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3979 2.9469 -3.5994 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6006 3.2731 -4.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9862 2.3063 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4151 1.2837 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1761 1.7731 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2168 2.4177 -4.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2092 4.0853 -4.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1025 3.5538 -5.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8407 1.0241 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8407 0.2186 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8406 1.9642 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3
+ OpenBabel08191913473D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ -3.1250 -1.8870 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0430 -0.8470 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2550 0.7440 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5510 1.9000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2600 1.6350 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0730 0.2760 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3250 -0.3110 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7700 -1.6250 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6440 -2.1780 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6170 0.0070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1790 1.9830 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9110 2.5280 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7346 3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5915 4.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1260 3.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4700 -2.8998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0904 -1.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3409 1.2473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0664 -2.4311 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5198 -2.2877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7717 -3.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7397 -1.7802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4818 0.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0392 2.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5887 4.6018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4456 3.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4899 4.0809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0312 0.0615 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3021 0.0615 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7440 0.2534 -2.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1969 -0.2793 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9489 -0.2753 -3.4067 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.3809 0.2619 -4.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3021 -0.6255 2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3295 -1.3761 5.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3082 -2.4286 3.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5743 -1.4313 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6258 -2.7741 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0403 -2.7931 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=N)S
+ OpenBabel08191913473D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0490 0.0363 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5424 1.4008 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2140 2.1121 -0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9796 2.0469 1.9920 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6924 -0.1769 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6924 -0.7110 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1190 0.0363 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4604 1.7480 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nsc2c1ccc(c2)N
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1O
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)/C=C/c1ccccc1
+ OpenBabel08191913473D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3
+ OpenBabel08191913473D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCC1OC1
+ OpenBabel08191913473D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+ 8 9 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 4.8170 1.6610 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6100 0.5200 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0470 -0.7230 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8290 1.1390 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6680 2.2780 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0120 2.1670 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6520 0.8560 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8520 -0.3080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3900 -0.1620 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5690 -1.2830 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8180 -1.1320 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0290 -2.1750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4590 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8230 -1.6560 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6130 -0.5130 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0470 0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2251 3.2520 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6157 3.0504 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2525 -3.2838 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6450 -3.0499 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8602 -2.4507 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2878 -2.6198 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6788 -0.6077 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6661 1.6017 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNC(=O)N
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0467 -0.0870 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5733 0.3232 -1.2586 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2718 -0.5789 -2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6954 -0.2117 -3.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6269 -1.9057 -1.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7067 -1.0271 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0667 -0.0870 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8197 1.2439 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2869 -2.2004 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2133 -2.5317 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 9 1 0 0 0 0
+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1
+ OpenBabel08191913473D
+
+ 51 55 0 0 0 0 0 0 0 0999 V2000
+ 1.0196 -0.0959 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5129 0.5142 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0071 0.5142 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4971 1.3052 -0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9671 1.3052 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0071 0.7152 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3554 -1.3782 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9283 -0.8082 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4363 -2.5921 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2981 -2.6200 3.8652 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4575 -3.7654 4.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9360 -4.3410 5.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6208 -5.7385 5.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6629 -1.1012 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3638 0.9436 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3637 -0.4911 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3238 0.2999 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3238 1.8810 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3238 1.7347 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7008 0.9483 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6551 1.1837 5.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9020 -1.2134 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3034 -1.0446 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9890 -3.4181 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4505 -3.7249 5.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5749 -4.4068 4.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4451 -6.4113 5.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4076 -5.6887 6.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4439 -7.0625 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4332 -6.5258 5.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7988 -5.0750 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nn1nnc2-c(c1O)nc1c2cccc1
+ OpenBabel08191913473D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0429 -0.0838 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3329 0.4578 1.0704 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7638 1.6800 1.5819 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1889 2.2062 2.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8437 1.5174 3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2907 0.2701 2.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6696 -0.2396 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0909 -1.4826 1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2766 -0.2037 3.5935 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5615 0.6149 4.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6602 1.7728 4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7609 2.7849 5.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6836 2.6623 6.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5080 1.5915 6.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4722 0.5860 5.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5329 -0.4729 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6506 -1.8448 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1197 3.6405 5.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7626 3.4336 7.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2178 1.5471 7.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1446 -0.2400 5.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 21 1 0 0 0 0
+ 15 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=NCC(C(C(C(CO)O)O)O)O
+ OpenBabel08191913473D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0622 -0.0783 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2802 -0.0783 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5511 -0.0783 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2861 -0.6253 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9189 0.1530 2.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4911 -3.4404 4.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9954 0.0712 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2604 1.2446 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0105 1.2446 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4854 3.2323 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 14 1 0 0 0 0
+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1
+ OpenBabel08191913473D
+
+ 45 49 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7111 -2.5024 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7467 -1.5240 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.2785 -3.9268 -1.6144 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.2712 -1.6485 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8127 -3.1622 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0598 -1.4755 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5238 -4.5717 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9557 -7.0063 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5066 -5.8069 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.0554 -8.2566 -5.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.2807 -5.0295 -8.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2332 -3.9299 -9.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1766 -4.8791 -8.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3028 -6.3098 -6.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cccc(c1)/C=C/c1ccc(cc1)N
+ OpenBabel08191913473D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4587 3.8578 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3266 7.5837 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913473D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0350 -0.0639 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1429 -1.0794 -1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4609 -2.2099 -2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1717 -1.9986 -3.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4975 -3.1066 -4.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5605 -0.7326 -4.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2627 0.3482 -3.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5621 0.1751 -2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2647 1.3336 -1.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7127 2.6756 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0898 2.8973 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0495 1.8572 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3566 2.1200 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7918 3.4315 -2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9131 4.4508 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5321 4.2245 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7040 5.2867 -2.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3772 5.0539 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3
+ OpenBabel08191913473D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0195 0.0502 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5128 1.3992 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0120 2.5475 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9990 2.4440 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7540 3.5456 -2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6879 4.8920 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1222 5.0192 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6089 3.8081 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2121 3.9361 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7306 2.8884 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4081 1.5714 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9680 0.4748 2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8200 0.6823 3.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1346 1.9760 3.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6077 3.0633 3.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5816 5.3339 1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7306 -0.5208 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2512 -0.1567 3.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8012 2.1145 4.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8587 4.0483 3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1ccc2c(o1)cccc2
+ OpenBabel08191913473D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -3.1130 0.6720 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0540 0.1450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7840 -1.2940 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5120 -1.7350 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5980 -0.8360 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3270 0.5280 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9640 0.9830 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3430 1.4740 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6390 1.0470 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9410 -0.2980 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9320 -1.2340 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5922 -1.9887 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3269 -2.7888 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1157 2.5174 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4317 1.7656 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9608 -0.6128 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1734 -2.2754 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1nncc2c1cccn2
+ OpenBabel08191913473D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0396 -0.0671 0.0627 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8196 -0.0671 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4784 1.0772 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7950 1.1304 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5339 0.0287 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8863 -1.1994 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4771 -1.2091 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8387 -2.4420 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6122 -3.5524 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9625 -3.5195 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5723 -2.3800 0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6024 0.0849 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8311 -2.5447 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1640 -4.3855 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5138 -4.4338 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(C(=O)N(C)C)N=O
+ OpenBabel08191913473D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0268 -0.0685 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5202 -0.8061 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0102 -2.1918 -1.2728 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0549 -3.3090 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4785 -4.5070 -1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3903 -3.0404 -1.2583 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8803 -1.6546 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3456 -4.1575 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4063 -2.4513 -1.2684 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6702 -0.5580 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5498 -0.8061 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8768 -0.3166 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4748 -1.5014 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4748 -1.4717 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0481 -0.9822 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1940 -4.7712 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1940 -4.7414 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3441 -3.7731 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCCCCCCCCCCC1
+ OpenBabel08191913473D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
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+ 2.3351 -2.0876 5.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5685 -2.8182 3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8568 -0.0900 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9769 1.0502 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9998 2.3776 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 38 1 0 0 0 0
+ 15 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc([N+](=O)[O-])c(c(c1C)C)N
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0333 0.0627 -0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2983 -0.3765 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7284 -1.2896 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3618 -1.7569 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4547 -2.7229 1.8719 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.7697 -3.0863 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1213 -3.2171 2.9619 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.0351 -1.3759 3.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0177 -0.4650 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6633 0.0499 2.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7846 1.0588 2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3510 -0.0325 4.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7633 -1.9281 4.4295 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5233 0.3675 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0533 0.0627 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0154 -1.6232 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4024 1.9294 3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5592 0.6242 3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1813 1.3330 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4975 0.4226 5.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6545 -0.8873 5.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1554 0.6718 4.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5156 -2.6010 4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5163 -1.6383 5.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(Cc1ccc(cc1)C)C
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9442 0.0624 0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1704 0.0624 0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8804 1.0847 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1454 2.1429 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7691 3.4357 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9993 5.8148 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3995 4.6202 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7875 3.4464 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6788 7.1110 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3504 1.0847 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0993 2.1136 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1721 4.6021 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1089 2.5195 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1272 7.5660 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9535 7.7769 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4342 6.9024 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7070 1.1510 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7070 0.1797 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7070 1.9233 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1cc(ccc1C)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9294 -0.0581 -0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2055 0.9656 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5396 -2.2229 4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7560 -3.4162 2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4693 -2.0968 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6780 -2.8803 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1836 -3.6033 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1N)C
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ -2.5310 -0.7760 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2240 -0.0290 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1940 1.3570 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0040 2.0970 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1920 1.3530 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2170 -0.0280 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -0.7390 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0110 -2.1150 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5270 -0.7690 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5848 -1.3960 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5960 -1.3858 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3412 -0.0771 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1224 1.8881 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0072 3.1668 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1234 1.8797 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8667 -2.6346 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5798 -1.3812 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)C)N
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0104 0.0906 0.0411 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3804 0.0906 0.0411 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1154 0.6165 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2420 1.3737 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5692 1.3887 3.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4337 0.5898 3.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0615 0.1123 5.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3514 1.7407 4.5459 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5641 1.6673 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8463 2.3605 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8111 -0.2994 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8588 -0.4784 5.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8887 0.9556 5.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1722 -0.4800 4.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2123 2.2715 4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0602 1.4663 5.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 11 19 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C
+ OpenBabel08191913473D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5658 -1.0868 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6815 1.3307 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5634 1.6079 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2013 3.6234 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1748 6.2238 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4259 6.0333 2.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6441 6.8163 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9481 5.2127 2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5124 7.0413 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5964 1.0420 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2980 2.8031 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1460 3.9635 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7148 2.0111 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6811 7.0836 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9784 4.9267 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5427 6.7553 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2944 7.4670 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N
+ OpenBabel08191913473D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9669 0.0481 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4603 -0.1314 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2704 0.7622 2.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0924 -5.1317 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1018 -5.4813 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4754 -1.4590 3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNc1ccccc1
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9171 0.0450 -0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4438 0.1770 1.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4013 1.3215 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1314 1.9713 2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1664 2.8352 3.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1322 3.2909 2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3042 2.6500 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7469 4.1171 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1493 2.8909 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5212 1.2643 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2CCc2c1cccc2
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(N)(C)C
+ OpenBabel08191913473D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
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+ 5 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=O)O1
+ OpenBabel08191913473D
+
+ 9 9 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1
+ OpenBabel08191913473D
+
+ 29 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1nccc2
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC
+ OpenBabel08191913473D
+
+ 66 66 0 0 1 0 0 0 0 0999 V2000
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+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1CC1Oc1ccccc1
+ OpenBabel08191913473D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7790 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6866 -0.9027 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6559 -2.0797 -2.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8210 -1.8952 -4.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6593 -0.7445 -4.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4932 -0.9269 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2758 -0.7919 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3237 -0.7085 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5197 -3.0412 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0960 -2.7473 -4.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5569 -0.6919 -6.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c(c1)C(C)(C)C)O
+ OpenBabel08191913473D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+ -1.4050 -0.0210 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6610 -1.2020 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7250 -1.1860 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6660 1.2160 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7100 1.1890 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2724 0.8557 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1725 -2.1417 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2551 2.1097 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9859 1.8518 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7809 3.5870 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6609 2.5692 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6389 2.5947 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9729 1.8668 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2432 3.6137 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2341 3.6032 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8858 4.6210 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2877 0.8465 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4
+ OpenBabel08191913473D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 0.9329 0.0594 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4595 0.1996 1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8026 -0.7680 2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1571 -1.0856 3.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8373 -2.2479 5.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1460 -1.8001 5.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0574 -2.1644 6.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3269 -2.0720 7.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1411 -6.2735 8.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2247 -6.1287 7.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1548 -3.8379 9.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7750 -4.4847 9.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 21 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/OCC(CO)O
+ OpenBabel08191913473D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0232 -0.0107 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5166 0.3739 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6675 -4.6709 -6.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0449 -6.3981 -8.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1cccc(c1)c1ccccc1
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9417 -0.0642 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCC(=O)N(c1snc2c1cccc2)CC
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.5800 0.2669 -0.7764 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3519 1.3652 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6713 2.3490 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2594 3.6228 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5766 1.6947 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7698 4.3809 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2
+ OpenBabel08191913473D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9287 0.0324 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4554 -0.1816 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6529 0.8046 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4052 2.0875 0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9287 0.0324 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0251 -1.1099 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5106 0.3899 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0818 6.5562 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3773 3.9860 8.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9011 3.7604 6.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7916 6.9833 6.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1c(C)n(n(c1=O)c1ccccc1)C)C
+ OpenBabel08191913473D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0115 0.0542 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5048 1.2841 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3478 4.7393 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0152 1.2841 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6548 0.0696 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6548 -0.8271 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8615 1.2687 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2223 5.4295 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2022 5.2382 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6699 3.9275 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6610 5.1093 -5.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6492 3.6917 -5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9115 6.6449 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3718 0.4029 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3718 2.1500 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3718 1.2996 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+S(Cc1ccccc1)SCc1ccccc1
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9450 -0.0562 -0.0618 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3417 1.4097 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8484 2.6606 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4098 2.6022 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4162 3.8418 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2594 5.0172 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7649 5.0043 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6073 3.8236 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1417 -1.5025 2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8956 -0.2871 2.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7149 -0.3812 4.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9436 -2.6508 2.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6984 1.3959 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7283 1.4097 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8030 1.7013 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5579 3.8257 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5060 5.9306 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4969 5.9270 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2873 3.8416 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2917 -2.4027 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7183 -1.5222 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5513 -3.5996 4.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0243 -3.5742 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc2nc3cc(N)c(cc3cc2cc1C)C
+ OpenBabel08191913473D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9440 -0.0400 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2090 -0.0524 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8486 -0.8929 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5564 -0.9154 2.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5971 -1.7257 2.8847 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2393 -1.7209 4.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3916 -2.5978 4.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0209 -2.5472 5.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1758 -3.4198 5.7682 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5814 -1.6872 6.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5220 -0.8547 6.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8117 -0.8306 5.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7725 -0.0210 4.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1264 -0.0234 3.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0188 0.8227 3.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6153 0.7991 2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7988 1.7247 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3160 -1.6790 7.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4340 -0.0314 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9640 -0.0400 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1423 -1.5334 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7385 -3.2621 3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5065 -4.0544 5.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6466 -3.3907 6.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2227 -0.2115 7.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4583 0.6287 5.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3193 1.4791 4.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4847 2.7409 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1780 1.5793 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3392 -1.4092 7.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2683 -2.6532 8.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8578 -0.9686 8.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2
+ OpenBabel08191913473D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9638 -0.0922 -0.0140 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3338 -0.0922 -0.0140 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0688 -0.5452 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6608 -0.1030 -2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3552 -0.4304 -3.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4994 -1.2281 -3.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9254 -1.6869 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2084 -1.3449 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6612 -1.8187 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7664 -2.5937 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5017 -2.9524 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0735 -2.4926 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7903 -2.8371 -3.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3421 -2.3615 -4.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2389 -1.5864 -4.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9238 -3.6383 -3.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3411 -4.0911 -1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6456 -3.7610 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0525 -4.2466 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5007 -4.7284 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6744 -5.7180 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5855 -4.9427 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 0.5080 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.4409 -4.3050 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 38 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNC(=O)N(CCCl)N=O
+ OpenBabel08191913473D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9531 -0.0873 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4798 1.0834 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9865 1.1080 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4565 1.1080 2.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1915 2.2213 2.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4624 2.2213 2.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4565 3.3345 3.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9865 3.3345 3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4798 3.3591 4.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0731 4.8267 5.5773 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1665 4.4099 3.9269 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9531 -0.0873 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8365 1.9483 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5902 1.0834 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6298 1.9902 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6298 0.2431 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9665 0.3355 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6298 4.1994 2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6298 2.4523 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5902 3.3591 4.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8365 2.4943 5.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[CH2-][N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 0.9442 0.0765 -0.0321 C 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.4542 -1.0937 -0.7747 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.2507 -1.9250 -0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7852 -1.2555 -2.0943 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5875 0.0343 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0142 0.0765 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 4 1 0 0 0 0
+M CHG 3 1 -1 2 1 4 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(N)c(cc1N=Nc1ccccc1)C
+ OpenBabel08191913473D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0242 0.0621 0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7939 1.2382 -3.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7240 1.2497 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5484 1.5551 1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9725 2.1614 2.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3400 2.2718 2.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6804 2.9975 4.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7592 3.3276 4.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4276 2.9511 4.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0320 2.4965 3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3284 2.0800 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1019 1.8064 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6980 3.2788 4.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0184 3.8875 5.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2860 3.0067 5.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0047 2.4230 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5107 2.4069 -5.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6507 1.0959 -5.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1090 2.5334 -4.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C
+ OpenBabel08191913473D
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ 3.1020 0.4830 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6880 0.7020 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1428 -4.5282 1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4669 -6.3850 1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4304 -7.1989 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6733 -6.0215 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1319 -5.9336 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5247 -4.6439 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9001 -1.8648 2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7491 -6.9985 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0740 -0.5892 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9704 -0.6156 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6534 -2.0693 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC
+ OpenBabel08191913473D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0626 -0.0253 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5140 -1.0011 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9318 0.2623 4.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8660 -3.8531 3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4592 -3.7972 3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0693 -2.6532 3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9510 0.8504 4.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9423 0.9146 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2630 1.6286 3.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6660 -2.6777 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C
+ OpenBabel08191913473D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ 20 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1
+ OpenBabel08191913473D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 26 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1CC=C(C=C1)OP1(Oc2ccc(cc2)C(=O)O)NP(Oc2ccc(cc2)C(=O)O)(Oc2ccc(cc2)C(=O)O)NP(N1)(Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O
+ OpenBabel08191913473D
+
+104110 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO
+ OpenBabel08191913473D
+
+ 51 51 0 0 0 0 0 0 0 0999 V2000
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+ 23 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913473D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+IC(I)I
+ OpenBabel08191913473D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9004 0.0039 0.0080 I 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCBr
+ OpenBabel08191913473D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1
+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC(=O)Nc1snc2c1cc(Cl)cc2
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC(=O)OCCCCCOC(=O)C=C
+ OpenBabel08191913473D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC
+ OpenBabel08191913473D
+
+ 75 79 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1NCC)O
+ OpenBabel08191913473D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ -0.3653 3.5108 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0696 4.7928 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4643 5.4824 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7758 4.0243 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1268 0.8859 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3
+ OpenBabel08191913473D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9418 -0.0386 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4351 -1.4685 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3303 -2.5201 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9097 -3.8140 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4407 -4.0955 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3500 -3.0252 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8851 -1.7074 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7622 -3.3044 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6903 -2.2607 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0002 -2.5212 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4653 -3.8520 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5530 -4.9167 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1955 -4.6419 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2596 -5.7497 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9042 -5.4801 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7312 -7.0801 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0366 -7.3418 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9948 -6.2569 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3441 -6.5089 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2300 -5.4583 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8117 -4.1458 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5638 -0.8897 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3586 -1.2455 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6865 -1.7106 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2124 -6.2861 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0456 -7.8918 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3696 -8.3567 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6940 -7.5174 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2622 -5.6682 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5165 -3.3516 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)[nH]cc2
+ OpenBabel08191913473D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 2.1380 0.6920 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1490 -0.6900 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9940 -1.3970 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2190 -0.7150 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2300 0.6840 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9500 1.4140 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5770 1.0960 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3650 -0.0890 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5780 -1.1760 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0674 1.2201 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0840 -1.2096 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0143 -2.4666 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9458 2.4840 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9210 2.0561 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4325 -0.1098 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9027 -2.1955 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)OC
+ OpenBabel08191913473D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0709 0.0367 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9406 -1.0866 -2.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0407 -1.3773 -3.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4640 -1.6871 -4.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6823 -1.3938 -4.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5881 -1.0481 -3.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1950 -0.8549 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7142 -0.0878 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0857 -1.3684 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1866 -2.1944 -5.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6180 -0.9262 -4.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 -0.5147 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5833 -0.1095 -6.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0445 -1.7865 -6.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4317 -1.1976 -7.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCC[C@@H]1c1cccnc1
+ OpenBabel08191913473D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9971 0.0484 -0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2233 0.0484 -0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2995 0.3330 2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCO
+ OpenBabel08191913473D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0467 -0.0363 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5400 -1.5508 2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9800 -1.5508 2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4867 -2.9831 2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9800 -3.7403 3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4867 -3.0652 4.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9067 -3.0652 4.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5300 -1.4686 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3367 -1.0756 3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3367 -1.0177 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5567 -2.9831 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1300 -3.4583 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3367 -4.7485 3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0900 -3.7403 3.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1300 -3.5983 5.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1300 -2.0570 4.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2400 -2.5670 4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1Cl)Cl
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0400 0.0915 -0.0045 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4100 0.0915 -0.0045 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0231 -0.9607 0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1450 1.3530 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2225 1.4243 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5175 3.7548 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4329 3.6867 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5206 0.5613 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7643 2.6500 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C/C=O
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0657 -0.0050 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3366 -0.0050 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0966 0.0206 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4570 0.0206 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2170 0.0462 2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4879 0.0462 2.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8716 -0.0230 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5616 0.0386 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9920 0.0026 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccccc1N
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -1.8410 1.3290 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5710 0.6910 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5960 1.4250 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8310 0.7730 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9270 -0.6100 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7650 -1.3590 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4940 -0.7350 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6350 -1.4880 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6928 0.7686 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9005 2.3472 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5555 2.4942 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7277 1.3568 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8835 -1.0892 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8251 -2.4273 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5741 -2.5062 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5472 -1.0317 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2c(C)cccc2c2c1c1ccccc1cc2
+ OpenBabel08191913473D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9679 -0.0344 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4612 -1.4463 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0453 -4.5967 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3013 -6.1606 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7551 -5.4232 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3722 -4.0956 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2345 -2.9799 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7871 -1.6667 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6373 -0.5424 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2432 0.7817 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0669 1.8011 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2946 1.5408 -2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8819 -0.8085 -1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2919 -2.1931 -2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4779 -3.2169 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6955 -5.6457 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3010 0.9948 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7640 2.8141 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9240 2.3561 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6552 0.0718 -2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2364 -2.4043 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7932 -4.2252 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9265 0.0435 0.0520 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2CN2N1Cc1ccccc1C2=O
+ OpenBabel08191913473D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0385 -0.0125 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1
+ OpenBabel08191913473D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1CS1
+ OpenBabel08191913473D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0710 0.0692 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1scc(c1)C(=O)N
+ OpenBabel08191913473D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(n1)c1ncccc1cc2
+ OpenBabel08191913473D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ -2.6980 1.4920 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2
+ OpenBabel08191913473D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ -3.5410 0.6920 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/C
+ OpenBabel08191913473D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0199 0.0587 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5133 -0.1554 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2689 0.7871 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7755 0.5730 3.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6633 0.9978 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6633 -0.7299 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0899 0.0587 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7718 -1.0472 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5273 1.6789 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4189 1.3616 4.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8455 0.5730 3.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4189 -0.3661 3.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 6 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1
+ OpenBabel08191913473D
+
+ 24 26 0 0 1 0 0 0 0 0999 V2000
+ 0.9308 0.0197 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4575 0.8375 -1.1294 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9641 2.2578 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2660 2.4756 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7448 3.7921 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8692 4.8017 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5707 4.5687 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0806 3.3051 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0772 5.7569 -1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8400 6.7747 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1081 6.1513 -0.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9641 0.2926 -2.4548 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0406 -0.0778 -3.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7294 -1.1766 -2.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9308 0.0197 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6125 0.8375 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9032 1.6449 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7468 3.9910 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9234 3.1282 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9353 7.5111 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4867 7.2570 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8238 0.9271 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0744 0.1312 -3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1810 0.1358 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31
+ OpenBabel08191913473D
+
+ 33 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9109 0.0361 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1908 1.1017 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9109 2.1673 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1509 3.2919 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9182 3.9243 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1908 -1.0294 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6415 4.8841 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3152 5.2268 -3.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2178 4.6146 -4.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5455 3.6058 -3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6426 2.9685 -3.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0179 3.2939 -5.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1162 2.6783 -5.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4478 3.0261 -7.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7372 3.9798 -7.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6465 4.6245 -7.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2609 4.2987 -5.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1567 4.9472 -5.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5667 5.9473 -6.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1797 6.2386 -7.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9809 0.0361 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8792 1.1017 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7258 -1.8211 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4733 5.3630 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8925 5.9596 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1932 2.2332 -3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6890 1.9387 -5.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2846 2.5478 -7.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0354 4.2196 -8.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3431 6.2806 -5.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3539 5.7020 -8.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N
+ OpenBabel08191913473D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0771 0.0367 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5705 0.7373 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1602 0.1090 -2.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9256 2.1416 -1.5527 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7707 2.8683 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6151 4.8541 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8160 2.9237 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6290 4.9769 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3994 7.0418 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7205 -0.9720 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9570 1.1877 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1035 5.3517 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1
+ OpenBabel08191913473D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9382 0.0778 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4649 1.2141 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9716 2.4785 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7397 2.4638 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0335 3.6570 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8075 4.8827 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5142 3.6774 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8997 6.3244 2.0763 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9716 1.1662 -2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6412 -0.1077 -4.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9360 1.0809 -4.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7184 2.3165 -4.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2425 2.3459 -2.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5542 1.0107 -6.3496 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0551 1.2141 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8201 1.9794 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8204 0.4486 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0677 3.6782 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0552 1.2141 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5766 2.7361 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2850 2.5145 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5683 -0.3080 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7120 -0.0864 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(Cl)nsc2cc1
+ OpenBabel08191913473D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0402 -0.0836 -0.0374 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4102 -0.0836 -0.0374 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0233 0.9654 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1452 -1.3411 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1906 -1.6093 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9111 -2.8096 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9584 -3.3741 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8661 -2.6870 2.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2121 -4.5320 0.4107 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3553 -4.7482 -0.5664 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5109 -3.7059 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4202 -3.3663 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7646 -2.2041 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4694 -0.9180 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1045 -4.0236 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9245 -1.9574 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 16 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4
+ OpenBabel08191913473D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9564 0.0466 -0.0770 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3264 0.0466 -0.0770 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0614 0.0429 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2571 -0.8410 -5.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1507 0.0593 -4.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3610 -0.6215 -7.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3968 -1.1536 -8.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8319 1.5407 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1648 -2.2691 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3656 -3.8327 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1995 -4.7945 -4.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6949 -4.0907 -6.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7314 0.1386 -7.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5427 -0.7811 -9.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0355 -2.5099 -8.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 33 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2Cc2c1cccc2
+ OpenBabel08191913473D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ -0.0110 -2.4780 0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -1.2650 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2680 -0.4900 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4390 -1.1380 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5680 -0.3840 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0020 1.5100 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2590 -0.4800 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4170 -1.1350 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5550 -0.3930 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5270 0.9840 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3840 1.6420 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4646 -2.2038 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0029 2.5649 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0103 1.3200 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4299 -2.2007 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4537 -0.8858 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3946 1.5535 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3866 2.7058 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)N)Cl
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0078 0.0651 0.0755 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2728 1.3344 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6430 2.2585 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0913 3.4750 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9781 3.8065 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3312 2.9040 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8363 1.5973 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2507 3.2554 2.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6189 5.4622 0.1838 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4978 -0.8157 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0278 0.0651 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4777 2.0877 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0309 4.1311 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2938 0.8028 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6114 4.2064 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5281 2.5482 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccccn1
+ OpenBabel08191913473D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ -2.0920 0.0740 0.0050 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7300 0.0480 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0710 1.2680 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3240 1.1850 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9180 -0.0800 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1260 -1.1920 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2210 -1.1530 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5914 2.2027 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9241 2.0706 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9837 -0.1761 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6024 -2.1500 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c2ccccc2cc2c1ccc(c2O)O
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ 0.3600 -1.1575 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6789 -1.2819 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0960 -0.2083 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1605 -0.3696 -2.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8553 -1.5770 -2.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5094 -2.6478 -1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4127 -2.5512 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0445 -3.5814 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4126 -4.5301 1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2813 -5.7677 1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5778 0.7271 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4739 0.4507 -3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6823 -1.6614 -3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0653 -3.5594 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5800 -4.5062 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4265 -1.1873 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0230 -3.1503 3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0636 -5.8761 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3566 -6.3555 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C
+ OpenBabel08191913473D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0573 -0.0819 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5507 -1.2723 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1800 -2.1483 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7509 -0.3969 -2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4308 0.1727 -4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5009 1.4239 -3.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8196 -0.0050 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3333 2.4507 -4.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4324 2.9269 -3.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8932 4.3022 -1.7347 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.0481 6.1369 -0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7007 -0.1495 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C(=C)C#N
+ OpenBabel08191913473D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0383 0.0779 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5650 -0.2942 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9080 -1.5602 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4013 -1.9585 3.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3808 -1.1021 3.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7685 -3.3137 3.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0732 -4.4380 4.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6816 1.0574 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6816 -0.6211 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1083 0.0779 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7374 -1.3825 4.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6393 -0.1481 3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913473D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9276 0.0599 0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8283 -7.7424 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7139 -7.3310 -3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1800 -0.9035 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7063 -8.7877 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2771 -7.9466 -4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2350 -5.7413 -4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9837 0.0469 -0.0868 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3537 0.0469 -0.0868 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9667 0.7560 0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0887 -0.8032 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0761 -1.5984 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8777 -2.2702 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5167 -1.6827 -3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2196 -1.6958 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8190 -2.6598 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0530 -3.1571 -3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2898 -1.6920 -4.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9257 -0.3643 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 14 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C=S
+ OpenBabel08191913473D
+
+ 3 2 0 0 0 0 0 0 0 0999 V2000
+ 0.9297 0.0400 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2006 0.0400 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8205 0.0400 0.0588 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)CSC(C(Br)Cl)(F)F
+ OpenBabel08191913473D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9209 0.0607 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4309 0.1942 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6924 -1.3590 0.6803 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5958 -0.3571 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9424 1.3248 -1.0855 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4458 0.2914 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6658 -0.3571 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O
+ OpenBabel08191913473D
+
+ 34 33 0 0 1 0 0 0 0 0999 V2000
+ 2.7858 -0.0577 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7780 -1.1435 0.9337 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3615 -2.5033 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5304 -4.3231 0.3665 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 6.3056 -2.8950 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4279 0.1514 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3671 -0.4394 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5548 -1.1079 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6275 -4.6672 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0944 -4.1885 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7865 -5.8099 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6179 -1.3786 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4009 -2.8210 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1244 -1.2804 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8502 -2.5234 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9934 -2.8631 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7010 -2.3328 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1578 -3.9108 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7962 -0.9680 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 12 32 1 0 0 0 0
+ 12 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccccc1)N(C)C
+ OpenBabel08191913473D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0622 0.0373 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5555 -0.7634 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0622 -0.1345 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4394 -0.9328 3.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4570 -0.2573 4.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4798 1.0558 4.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1640 1.7900 3.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0024 1.1870 2.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9145 -0.7634 1.2574 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4045 -1.5378 2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4045 0.6192 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7055 1.0436 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7055 -0.4055 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1322 0.0373 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9122 -1.7698 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6945 -1.9666 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4513 -0.8518 5.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7319 1.5202 5.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8269 1.7877 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0478 -1.0951 3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4745 -1.5378 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0478 -2.5442 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0478 1.0619 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0478 1.1828 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4745 0.6192 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O
+ OpenBabel08191913473D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
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+ 4.6018 -0.2072 -2.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9642 1.4317 -4.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4143 1.0349 -4.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9965 -0.5324 -5.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2006 2.1761 -4.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3754 1.4999 -4.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9060 -1.0259 -4.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2329 0.2120 -5.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8893 -1.2484 -6.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M CHG 6 1 -1 2 1 14 1 16 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C
+ OpenBabel08191913473D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9336 0.0634 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2
+ OpenBabel08191913473D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9214 -0.0618 0.0022 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC
+ OpenBabel08191913473D
+
+ 42 42 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNc1scc(n1)c1ccc(cc1)N
+ OpenBabel08191913473D
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)NN=NCc1ccccc1
+ OpenBabel08191913473D
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CO1
+ OpenBabel08191913473D
+
+ 10 10 0 0 1 0 0 0 0 0999 V2000
+ -0.9016 -0.0055 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5286 -0.1245 -1.4941 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.2447 -0.9994 -2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9995 0.8663 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1546 -0.8736 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5603 0.0726 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8853 -0.0861 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9530 -1.8000 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1
+ OpenBabel08191913473D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 8 1 10 -1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C(F)(F)F)C(F)(F)F
+ OpenBabel08191913473D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F
+ OpenBabel08191913473D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ 13 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCc1ccc(cc1)OCC(CNC(C)C)O
+ OpenBabel08191913473D
+
+ 44 44 0 0 0 0 0 0 0 0999 V2000
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+ 14 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 14 35 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 36 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 17 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913473D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9257 -0.0005 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3557 1.1587 1.1873 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8658 0.8091 2.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8658 2.5459 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4543 1.1587 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1260 2.3663 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5165 2.4296 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2415 1.2105 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5378 -0.0220 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1221 -0.0417 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4486 -1.3239 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1215 -2.4482 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5379 -2.4969 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2444 -1.2623 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6520 -1.2878 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3276 -0.0430 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6733 1.1349 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3127 -2.5083 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6222 -3.6882 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2573 -3.6835 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9257 -0.0005 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5626 3.2747 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0242 3.3712 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3791 -1.3529 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5778 -3.3683 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3974 -0.0388 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2395 2.0395 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3825 -2.5262 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1534 -4.6163 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7309 -4.6132 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 2 0 0 0 0
+ 2 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 2 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 17 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 20 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 18 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 26 1 0 0 0 0
+ 17 27 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 28 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 29 1 0 0 0 0
+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1(OC1)c1ccc(cc1)c1ccccc1
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0361 -0.0161 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5294 -0.7803 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5145 -1.4860 -2.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5973 -2.3092 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5715 0.2515 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4665 1.1811 -2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3819 2.2549 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4703 2.2403 -1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5452 1.2557 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6152 0.2452 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5800 3.2632 -1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2304 3.3497 -3.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0254 4.5112 -3.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4315 5.2703 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7960 5.0893 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9080 4.0563 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -0.4862 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 0.9919 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1061 -0.0161 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7468 -3.0728 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2077 -2.8734 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2427 1.0951 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1782 3.1402 -2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3395 1.2723 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7330 -0.5541 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1398 2.6057 -3.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3178 4.7941 -4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2158 5.9884 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9930 5.7618 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4768 3.8894 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 4 21 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 7 2 0 0 0 0
+ 6 22 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 2 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 26 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 28 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C(=C(/C(=O)O)\Cl)/Cl
+ OpenBabel08191913473D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9353 -0.0491 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2062 -0.0491 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9662 0.0119 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3266 0.0119 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0866 0.0728 2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3575 0.0728 2.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3766 0.1297 3.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2166 -0.0595 -0.1666 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0762 0.0832 2.9132 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7412 -0.0920 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8766 0.1698 4.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC(=O)O
+ OpenBabel08191913473D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0137 -0.0968 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5070 -1.2414 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0137 -1.0671 2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5070 0.2519 2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0130 0.2519 2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5197 -0.8927 3.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2503 -0.6513 4.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1766 -2.2319 3.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6570 0.8318 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6570 -0.2195 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0837 -0.0968 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5630 -1.2414 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8637 -2.1700 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6570 -1.8729 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0837 -1.0671 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8637 0.3747 3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8637 1.0577 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3697 1.1805 3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3697 0.1292 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5100 -2.9850 3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl
+ OpenBabel08191913473D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0341 -0.0102 0.0935 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8141 -0.0102 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5025 1.1991 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8850 1.2070 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5815 -0.0019 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8872 -1.2205 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4955 -1.2072 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5482 -2.3975 0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8925 -2.4968 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7045 -1.3503 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0582 -0.0229 0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0957 -1.4652 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6771 -2.7006 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8813 -3.8514 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4942 -3.7487 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4511 -2.8475 0.0809 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9621 2.1226 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4178 2.1349 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9533 -2.1296 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7057 -0.5861 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3428 -4.8168 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8915 -4.6328 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 15 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 20 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0587 -0.0111 0.0802 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4287 -0.0111 0.0802 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0418 0.4044 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1637 -0.5091 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7895 -0.1390 -2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4581 -0.6922 -3.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0288 -0.1896 -5.0579 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4848 -1.6449 -3.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8155 -1.9807 -1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1900 -1.4328 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0794 -3.1443 -1.7292 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1056 -2.2143 -4.3757 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9968 0.5624 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4848 -1.7096 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8371 -2.9092 -4.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8417 -1.9483 -5.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 10 14 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 16 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C
+ OpenBabel08191913473D
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 1.0645 -0.0642 -0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3354 -0.0642 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0954 0.9642 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5373 0.8022 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1583 -0.4552 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4811 -0.6245 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1922 0.4891 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 1.7337 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2901 1.8820 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7876 3.1541 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4638 3.3805 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6184 2.3855 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2925 2.7495 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8420 4.0514 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7236 5.0130 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0332 4.6944 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0454 -1.0249 0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4654 -1.0249 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9721 -1.2399 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4821 -0.1571 -1.5558 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.9721 1.1335 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4921 1.1335 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4654 2.2530 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9721 -0.3651 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4654 -1.6996 -3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4654 0.7545 -3.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0121 -0.1571 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9565 0.8050 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6004 -1.3055 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9427 -1.5891 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2090 0.3728 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1721 2.5799 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6164 2.0058 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1705 4.3097 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3830 6.0186 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7051 5.4416 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8221 -0.0854 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8221 -1.8129 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0421 -1.2399 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6154 -2.1793 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6154 1.2848 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8488 0.9821 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8488 2.0729 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8488 0.3454 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3954 2.2530 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8221 3.1924 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8221 2.1017 -2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0421 -0.3651 -2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3954 -1.6996 -3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8221 -1.8509 -4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8221 -2.4877 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8221 1.6939 -3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8221 0.6031 -4.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3954 0.7544 -3.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6554 -1.0966 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6554 -0.0058 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6554 0.6309 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 24 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
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+ 25 49 1 0 0 0 0
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+ 26 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 27 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+M CHG 1 20 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913473D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)Sc1ccccc1
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C
+ OpenBabel08191913473D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl
+ OpenBabel08191913473D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1
+ OpenBabel08191913473D
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F
+ OpenBabel08191913473D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+ -3.6789 -2.2750 -0.9416 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6789 -0.1889 -0.3373 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1222 -2.2200 -2.4520 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2722 -1.4064 -0.0372 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6522 0.6828 -2.7890 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1211 0.3339 -1.5846 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4955 1.3266 -0.5510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2722 2.5441 -0.8511 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6522 -0.2896 1.1255 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6522 1.7965 1.7298 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0211 0.0760 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 4 24 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccccc1N=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913473D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0717 -0.0506 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5984 -0.9417 1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9415 -2.3185 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0227 -3.2911 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5054 -4.5890 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7306 -4.9567 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6187 -3.9501 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2020 -2.6431 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1604 -1.5948 0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7812 -0.3841 0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7396 0.6643 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8013 1.8552 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1590 2.0488 1.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5623 2.8615 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4336 2.6398 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3662 1.4186 -1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5492 0.4279 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6794 2.9776 -5.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8195 1.9465 -4.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0228 2.1981 -3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1629 1.1670 -2.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7151 0.9372 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7151 -0.3668 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1417 -0.0506 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0716 -3.0801 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1323 -5.3235 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0132 -5.9870 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6529 -4.1834 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6320 1.3054 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4222 3.8723 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1536 3.3764 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7262 3.9306 -4.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7726 0.9935 -4.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0697 3.1511 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1160 0.2140 -3.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 32 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 33 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CN(c1ccc2c(c1)cccc2)O
+ OpenBabel08191913473D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0184 -0.0698 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2893 -0.0698 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0243 -0.0329 1.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4943 -0.0329 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1972 0.8084 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5643 0.8015 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3058 0.0204 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5918 -0.8434 2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1770 -0.8500 2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3544 -1.6364 3.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7092 -1.5549 3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4211 -0.7144 2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7029 0.0678 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 0.0014 2.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8243 -0.0966 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6621 1.4479 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0880 1.4003 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6292 -1.5051 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8521 -2.3043 3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2508 -2.1490 3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4903 -0.6793 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2321 0.7284 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9892 0.0234 3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1ccco1
+ OpenBabel08191913473D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0330 -0.0736 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5263 1.3518 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2043 1.6669 -1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8935 2.4004 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1513 2.5079 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1615 3.6800 2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9070 4.1953 2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0982 3.4123 1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6763 -0.6654 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6763 -0.4851 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1030 -0.0736 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9713 1.8498 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0008 4.0830 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5937 5.0809 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 10 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCNCC
+ OpenBabel08191913473D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9455 -0.0106 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4388 0.0418 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9454 1.3083 2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4388 2.5223 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0312 2.5223 1.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5212 3.6964 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0146 3.6440 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5888 0.8440 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5888 -0.9021 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0155 -0.0106 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6312 0.0418 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7954 -0.8128 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5888 1.3452 3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0154 1.3083 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7954 3.4138 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7954 2.4854 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3712 1.6725 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5912 3.6964 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1646 4.5879 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3712 2.7524 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3712 4.4986 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0554 3.6440 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 9 1 0 0 0 0
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+ 7 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2
+ OpenBabel08191913473D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0236 -0.0679 -0.0695 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3936 -0.0679 -0.0695 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0067 0.7058 -0.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1286 -0.9954 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2937 -0.4919 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1556 -1.2789 2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8747 -2.6783 2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7142 -3.1371 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8096 -2.3216 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7583 -3.2143 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6641 -2.9509 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1517 -4.0324 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1559 -5.3424 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2635 -5.5948 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0640 -4.5417 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2868 -4.4888 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0457 -5.4242 2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2653 -4.9951 2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6718 -3.6848 2.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5287 0.5442 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0054 -0.8475 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4416 -1.9530 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0174 -3.8504 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4540 -6.1549 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4845 -6.5930 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7296 -6.4445 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8878 -5.7227 3.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5944 -3.4126 3.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 19 28 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)ncn2C
+ OpenBabel08191913473D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9305 -0.0702 0.0156 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3005 -0.0702 0.0156 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9136 0.7164 0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0355 -1.0132 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5619 -1.1285 -2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2245 -1.9083 -3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3839 -2.5559 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8656 -2.4361 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1792 -1.6444 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0242 -3.1792 -1.2092 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2180 -3.7243 -2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2531 -3.3935 -3.3078 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1501 -3.7427 -4.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6744 -0.6053 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8618 -2.0120 -4.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5377 -1.5335 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0465 -4.3643 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2100 -4.2197 -4.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2201 -2.8535 -5.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9452 -4.4089 -4.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 13 20 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccccc1c1ccccc1
+ OpenBabel08191913473D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0745 0.0283 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6011 0.5055 1.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9442 -0.1778 2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0019 -0.2821 3.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5551 -0.5465 4.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7736 -1.0123 4.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6376 -0.9437 3.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1996 -0.5683 2.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1608 -0.6003 1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7518 -1.7996 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8319 -1.6568 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0610 -0.5800 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 0.5562 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4179 0.5218 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7178 0.6648 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7178 -0.9677 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1445 0.0283 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0490 -0.1725 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0563 -0.3559 5.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0689 -1.4214 5.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6696 -1.1858 4.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4216 -2.7479 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5103 -2.4784 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7319 -0.5959 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6375 1.4854 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8592 1.4073 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CC(=O)CC(C)C)C
+ OpenBabel08191913473D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0117 -0.0993 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5050 -0.1848 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0117 -1.4664 -2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5050 -2.6625 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2256 -3.5344 -1.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8722 -2.8158 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3837 -2.8984 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913473D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)CCc1ccccc1
+ OpenBabel08191913473D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1
+ OpenBabel08191913473D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc2-c3c(C(c2c1)C)cccc3
+ OpenBabel08191913473D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1C(=O)c1cccc(c1C2=O)N
+ OpenBabel08191913473D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCn1c2ccc(cc2c2c1cccc2)N
+ OpenBabel08191913473D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3
+ OpenBabel08191913473D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC
+ OpenBabel08191913473D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CCC(=O)OC)N=O
+ OpenBabel08191913473D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0999 -0.0000 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)N)[N+](=O)[O-]
+ OpenBabel08191913473D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 2.3570 -0.4040 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9800 1.8260 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6440 -0.5060 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3030 -0.8690 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6780 -1.4650 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3890 1.2689 0.0919 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.2511 2.8602 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0307 -1.9032 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4502 -2.4584 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCC=O
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1scc(n1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ -0.8290 -0.2020 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(N=Nc1ccc(cc1)[N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0560 -0.0458 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2504 -0.4775 2.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4025 1.2603 3.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8905 2.8797 3.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7391 2.4885 5.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cc(C)ccc1C
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ -0.5906 0.1492 4.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5505 -0.6179 3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4
+ OpenBabel08191913483D
+
+ 32 36 0 0 1 0 0 0 0 0999 V2000
+ 4.6030 -0.0820 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CN2CN(C1)CN(C2)N=O
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2
+ OpenBabel08191913483D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](Br)Cl
+ OpenBabel08191913483D
+
+ 8 7 0 0 1 0 0 0 0 0999 V2000
+ -2.2404 1.0652 -2.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6439 0.4221 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3803 -0.8202 -1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1373 1.1915 -0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.7306 0.4158 1.4307 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4529 0.5406 -3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 2 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)C1CO1
+ OpenBabel08191913483D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
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+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C
+ OpenBabel08191913483D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0109 0.0263 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 27 1 0 0 0 0
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+ 16 17 2 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 20 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9346 0.0595 -0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1996 -0.1908 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6019 0.4531 2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0357 0.2362 3.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1180 -0.6659 3.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5440 -1.3487 2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8519 -1.0772 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5646 -2.2018 2.4022 S 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.2238 -2.4723 3.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8481 -1.8291 4.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7850 -0.9232 4.8118 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5677 -2.1393 5.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5950 -3.0231 5.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9629 -3.6425 4.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2995 -3.3821 3.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0843 -4.5929 4.7006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4246 0.2331 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9546 0.0595 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4299 1.1302 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2814 0.7479 4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1420 -1.5572 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3042 -1.6790 6.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1363 -3.2524 6.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5980 -3.8668 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3621 -5.0505 3.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5847 -4.7948 5.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 8 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
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+ 10 12 2 0 0 0 0
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+ 16 26 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.0010 -2.7270 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0190 -1.4840 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1870 -0.5950 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5130 -0.9110 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4760 0.1250 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0210 1.4410 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6660 1.7590 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7370 0.7340 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7450 0.7260 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1760 -0.5990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5340 -0.9130 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4390 0.1340 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0230 1.4420 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6670 1.7700 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8775 -0.1612 -0.1336 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.6909 0.7559 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3092 -1.4610 -0.1662 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.9062 -0.1755 -0.2670 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 5.7222 0.7381 -0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3272 -1.4762 -0.3549 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.8228 -1.9352 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7382 2.2351 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3501 2.7786 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8658 -1.9302 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7515 2.2252 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3471 2.7895 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+M CHG 4 15 1 17 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1
+ OpenBabel08191913483D
+
+ 54 59 0 0 1 0 0 0 0 0999 V2000
+ -1.2011 -0.4462 2.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0151 -1.0504 3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1093 -0.3015 2.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.7308 0.5924 3.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7477 1.3607 2.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8643 0.4849 2.1655 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3241 -0.5580 1.2190 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1451 -1.2733 1.8336 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5621 -2.2036 0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3739 -1.4533 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3013 2.2913 3.6641 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9353 1.7716 4.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0047 0.5178 5.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5078 2.7339 5.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8239 3.8794 6.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4541 4.0474 6.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7830 5.1575 6.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4411 6.2335 7.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7372 7.3986 7.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3334 7.4635 7.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3797 8.6434 7.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3999 8.4686 7.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7752 8.4137 8.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4832 7.2590 7.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8221 6.1387 7.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5045 4.8666 7.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7828 4.5801 7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4535 3.4295 7.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8142 2.5280 6.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7921 3.4589 7.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8544 4.5225 8.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6832 5.1877 8.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2023 0.5261 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0249 -0.9391 4.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0139 -2.0908 2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7526 0.2710 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3242 1.8951 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3187 -0.0081 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9680 -0.0930 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5207 -1.8297 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1999 -1.7141 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7177 -1.8963 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4214 1.7438 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7336 5.2262 6.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2608 8.8432 8.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0023 9.4669 6.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4178 8.5091 7.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8593 9.3587 8.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2871 9.2718 8.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5388 7.2249 8.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3427 1.6703 5.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0624 4.1805 9.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6285 5.1796 8.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 34 1 0 0 0 0
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+ 31 32 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 53 1 0 0 0 0
+ 32 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+SC[C@@H](C(=O)O)NC(=O)C
+ OpenBabel08191913483D
+
+ 19 18 0 0 1 0 0 0 0 0999 V2000
+ 0.9427 -0.0671 0.0471 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3394 0.3544 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8461 -0.6713 2.7015 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.3661 -0.6713 2.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0015 -0.3995 3.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0761 -0.9750 1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3561 -0.3290 4.0445 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4891 -1.2786 4.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9127 -0.9827 5.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8563 -2.6145 4.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3027 -0.0671 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6960 1.3255 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7306 0.3544 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4894 -1.6425 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0761 -0.9750 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6025 0.5674 4.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3913 -2.4466 3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0354 -3.1686 3.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4714 -3.1686 4.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1
+ OpenBabel08191913483D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9116 0.0419 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4050 -0.8283 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9865 -2.0172 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6693 -2.9000 -2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8894 -4.2712 -2.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6398 -5.0814 -3.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0325 -4.5143 -4.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1664 -3.1206 -4.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1363 -2.3295 -3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1071 -0.8421 -3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5608 -0.3655 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8431 -0.9083 -1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0950 -0.1757 -3.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6503 -2.4958 -5.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6161 -5.3693 -5.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4499 -6.7072 -5.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3562 -7.3062 -4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0410 -6.4876 -3.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0713 -7.0676 -2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2428 -8.4252 -2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4564 -9.2423 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5220 -8.6972 -4.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5550 -0.3459 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5550 1.0423 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9816 0.0419 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6809 -2.3352 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8671 -0.6209 -4.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6060 0.7035 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7915 -1.9069 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8040 -0.3836 -3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5525 -1.9499 -5.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0989 -1.8314 -6.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8380 -3.2663 -6.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2024 -4.9468 -6.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9386 -7.3267 -6.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7333 -6.4482 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9927 -8.8630 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5844 -10.3040 -3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0817 -9.3283 -4.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCON=O
+ OpenBabel08191913483D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9511 -0.0120 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4445 -0.3336 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9511 0.7150 2.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4445 2.0852 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9755 2.0852 1.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6605 1.2171 1.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8867 1.2171 1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5945 0.9526 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5945 -0.7502 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0211 -0.0120 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6255 -0.3336 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8011 -1.2982 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5945 0.4886 3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0211 0.7150 2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8011 2.8234 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8011 2.3116 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
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+ 2 11 1 0 0 0 0
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+ 4 16 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl
+ OpenBabel08191913483D
+
+ 21 21 0 0 1 0 0 0 0 0999 V2000
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+ 3.1007 -1.0762 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3509 4.8662 2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5754 1.0118 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7954 0.6434 3.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2c(n1)cccc2
+ OpenBabel08191913483D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0946 -0.0225 -0.0235 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4246 -0.0225 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0686 -1.1720 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1112 -0.1353 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4643 1.1165 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5042 -2.0809 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7320 3.1985 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0568 3.1407 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0316 1.0113 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0687 -0.9911 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N1CCN(CC1)c1ccccc1
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ -1.4310 0.0650 0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6530 1.2190 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7770 1.1640 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4310 -0.0650 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7770 -1.1640 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3126 -2.0092 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7768 -1.1811 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(C)(C)C
+ OpenBabel08191913483D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9838 -0.0757 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8338 -3.7816 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5929 -3.0518 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNS(=O)(=O)c1cccc2c1nccc2)C
+ OpenBabel08191913483D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccccc1c1ccccc1O
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9463 0.0738 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1760 3.1711 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(C=O)ccc1OC
+ OpenBabel08191913483D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9877 -0.0014 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccc(cc1)CCl
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9311 -0.0601 0.0404 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7111 -0.0601 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2178 -1.4894 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3229 -2.5263 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8758 -3.8114 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1696 -4.0743 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0051 -3.0007 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5216 -1.7162 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7013 -5.4939 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0611 -6.4734 1.2038 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0677 0.5064 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0677 0.3794 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3058 -2.3697 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1985 -4.6270 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0505 -3.1631 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2019 -0.8911 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3917 -5.9193 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7702 -5.4792 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 17 1 0 0 0 0
+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ 0.3599 0.5755 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9098 2.0573 -3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2686 2.2104 -1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6179 1.4557 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3230 3.2116 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1148 3.8307 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9510 3.4723 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0289 4.7543 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8610 5.4057 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1968 5.0935 -2.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4795 4.5470 -3.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5153 3.5890 -3.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6551 2.8708 -3.7937 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7195 4.9740 -4.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0699 -0.0712 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4862 -0.2790 -2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3943 1.0019 -4.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8864 1.5682 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1492 2.4297 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9502 3.6888 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6383 4.0459 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7462 5.1607 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5533 6.1028 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9336 5.8291 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5777 2.9371 -4.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7335 4.7643 -5.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5345 6.0234 -4.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0595 4.4347 -5.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6086 0.0146 -0.0510 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0942 -0.7050 -1.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1467 -0.7060 1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1909 1.6755 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0058 2.1371 0.9517 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4482 3.3848 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1251 4.2327 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3134 3.8388 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8369 2.5364 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0924 2.1405 -2.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8846 4.9878 -2.3492 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7432 5.9011 0.0409 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0826 3.7153 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 18 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCN([N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9559 0.0426 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4492 0.8276 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2814 0.2578 -1.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3189 2.9308 -2.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8089 2.3062 -3.6254 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1138 1.8198 -4.5889 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.2949 1.2988 -5.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4608 1.9326 -4.3654 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2542 2.1852 -3.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5992 -0.9646 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5992 0.4973 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0259 0.0426 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7511 2.9308 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6756 3.9381 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6970 3.1592 -3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6970 1.5994 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4205 1.7088 -4.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 7 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1c(N)ccc2-c3c(Cc12)cccc3)C
+ OpenBabel08191913483D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9523 -0.0032 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4457 0.3438 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9523 -0.6868 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6030 -2.0027 -2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0677 -2.3629 -0.7968 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0743 0.3438 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5957 -0.9730 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2753 -1.6426 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3257 -3.3330 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4310 1.0693 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4310 0.5881 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4310 -0.6259 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2-c3c(C(c12)C)cccc3
+ OpenBabel08191913483D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9048 0.0306 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3981 1.0144 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1539 2.8875 3.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4857 1.5469 3.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1273 0.8621 4.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2469 -0.4967 4.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6693 -0.7328 2.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2040 0.6157 2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6970 -1.3446 1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8167 -1.3479 5.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2729 -0.8531 6.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1595 0.4947 6.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5912 1.3537 5.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3722 3.6137 3.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2594 -1.4841 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0152 -2.2900 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5398 -0.6904 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9057 -2.3917 4.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7145 -1.5149 6.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5138 0.8731 7.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5059 2.3964 5.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9425 -0.0814 -0.0082 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3125 -0.0814 -0.0082 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.4508 1.2310 0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1039 1.2529 0.9981 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.7741 -0.2735 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9941 1.1138 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5675 1.9400 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9941 -1.3588 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5675 -1.2705 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 8 1 10 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC
+ OpenBabel08191913483D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0473 0.0428 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7917 -3.6659 5.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5909 -3.8290 3.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5447 -3.3505 3.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913483D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@H]([C@H](CC[C@H]1Br)Br)Br
+ OpenBabel08191913483D
+
+ 36 36 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ 44 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ 31 35 0 0 0 0 0 0 0 0999 V2000
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+ 18 30 1 0 0 0 0
+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC
+ OpenBabel08191913483D
+
+ 37 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9276 -0.0592 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4209 0.7044 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9109 0.0581 -2.4034 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0444 -0.4630 -3.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3793 -1.0218 -4.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5388 -0.3335 -3.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9922 0.2647 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0695 0.7680 -1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6314 0.6206 -1.3363 P 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3427 2.6204 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0283 1.4067 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4866 0.3942 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6955 -0.9645 -4.3428 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3561 -0.0672 -2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9852 1.3160 -2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5709 -1.0673 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5709 0.4112 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9976 -0.0592 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6491 0.7044 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7776 1.7125 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9781 2.8038 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8098 1.9124 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1765 3.5361 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7112 2.3989 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8178 1.2092 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0802 1.3155 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9295 0.9662 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9295 -0.5795 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6529 0.8872 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7990 -0.6392 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5225 -0.5602 -3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8189 1.8089 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0372 1.2248 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5424 1.8879 -3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N
+ OpenBabel08191913483D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9495 0.0810 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2395 -1.0530 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2805 -1.0530 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7872 0.0879 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1838 1.6615 0.7126 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6262 1.6615 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3064 0.5751 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8264 0.5751 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4635 -0.4585 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1830 -0.5706 0.7293 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6157 -1.8366 0.2112 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6963 1.9864 1.7455 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4164 -0.8464 1.7648 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5162 3.0830 0.1162 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7705 -0.8784 -0.8693 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9495 0.0810 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6371 -1.9832 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8572 0.0879 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4305 -0.0392 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7905 -0.8784 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4305 0.0084 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 21 1 0 0 0 0
+ 16 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl
+ OpenBabel08191913483D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9660 0.0699 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4927 -1.2162 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8357 -1.7604 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0794 -2.4945 -2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6448 -3.9319 -4.3933 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8122 -3.3227 -4.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7445 -4.0113 -5.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5934 -5.2970 -5.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5104 -5.9201 -6.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4506 -5.9708 -5.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4556 -5.2813 -4.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2854 -7.4487 -5.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0295 -1.8448 -4.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1550 -0.8390 -5.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2384 0.4641 -4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2672 0.8163 -3.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2989 -0.0998 -3.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0861 -1.4771 -3.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0914 -2.5761 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6421 -3.5156 -5.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0753 -8.0024 -5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3213 -7.5940 -6.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3432 -7.7900 -5.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4404 -1.0730 -5.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4554 1.1673 -4.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3259 1.8067 -3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2419 0.2394 -3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7618 -2.2110 -3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 52 1 0 0 0 0
+ 31 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1c2cc(C)ccc2nc2c1cc(C)cc2
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0528 -0.0462 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3178 -1.2512 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6887 -1.6561 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0624 -0.9309 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0946 -1.3730 -2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4933 -0.5810 -3.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7978 -2.5350 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4931 -3.2763 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4315 -2.8762 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1038 -3.5816 1.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0985 -3.1764 1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7446 -1.5470 2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0346 -2.3266 3.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1718 -1.9175 4.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3058 -3.4761 3.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2774 -3.9011 3.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5428 0.7899 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0728 -0.0462 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5368 -0.0384 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7798 0.4088 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6641 -0.5301 -4.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3167 -1.0642 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5981 -2.8504 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0548 -4.1585 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3124 -0.6651 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0875 -1.8919 3.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9719 -0.9471 4.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2565 -2.6255 5.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5658 -4.0479 4.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2527 -4.7928 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(C(C(F)(F)F)F)F
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0559 0.0057 -0.0827 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3859 0.0057 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8925 1.4196 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3859 1.9247 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8292 1.1295 2.4610 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8292 3.1620 1.6955 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0559 1.9247 1.4915 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2225 1.4196 0.1504 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8292 -0.7896 0.8867 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7425 -0.3499 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C
+ OpenBabel08191913483D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 2.5000 1.2200 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2870 0.3340 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0970 -1.1500 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1420 0.2310 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0064 2.4828 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7416 2.9483 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1870 3.6575 -2.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1209 3.8444 -3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2474 3.2137 -2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9984 2.6606 -1.6175 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9471 1.8405 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5153 3.1377 -3.5825 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.4561 -3.6662 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4994 -3.6917 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9534 -4.0117 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C
+ OpenBabel08191913483D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0612 0.0604 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2739 0.2820 2.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4390 1.3584 6.0486 S 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.6032 2.4840 6.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4833 4.2650 7.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5430 2.7936 7.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4166 4.0142 10.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3787 3.4120 10.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3949 4.9439 10.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7816 2.3547 8.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7766 4.1851 11.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8413 2.8448 11.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3821 4.5537 10.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5637 -2.5688 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9904 -1.9858 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 9 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O
+ OpenBabel08191913483D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0891 -0.0434 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1723 0.2247 -5.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7977 -1.2685 -14.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6818 -1.4433 -15.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7338 -1.4102 -15.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0233 0.8009 -14.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4715 -0.1000 -15.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7543 -2.0519 -14.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6267 -1.1674 -16.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C
+ OpenBabel08191913483D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0024 0.0671 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4957 -0.3696 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8403 1.5543 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8296 2.6924 -0.6605 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6861 3.8644 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3036 3.7281 4.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)NC
+ OpenBabel08191913483D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9803 -0.0960 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4903 0.1999 -1.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3548 -0.7746 -2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7784 -0.5188 -3.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7099 -2.0449 -1.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2199 -2.3407 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6237 -1.0572 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6237 0.6498 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0503 -0.0960 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7367 1.0813 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2963 -2.7210 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0521 -2.4843 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3745 -3.2302 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3745 -1.5231 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](COCCC#N)CC
+ OpenBabel08191913483D
+
+ 34 33 0 0 1 0 0 0 0 0999 V2000
+ -0.3351 6.1886 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5506 5.0293 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1722 4.1981 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4663 3.6580 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9597 2.8212 -0.2182 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.1400 2.6274 2.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4663 3.4105 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9597 2.5737 -2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2461 5.8084 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5564 6.7998 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3935 4.8093 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9752 3.0729 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0898 4.4741 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5097 0.5057 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7103 -0.4696 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1370 0.4296 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5363 3.4104 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1097 4.4142 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3163 1.5700 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3163 2.9885 -3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1103 2.5737 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C
+ OpenBabel08191913483D
+
+ 67 67 0 0 0 0 0 0 0 0999 V2000
+ 0.9284 -0.0690 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3016 1.0562 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8082 -0.1001 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2
+ OpenBabel08191913483D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0595 0.0617 -0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7329 6.4886 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(C=O)ccc1O
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9810 0.0713 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0835 -0.3573 2.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3838 -1.2265 3.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0185 -0.6798 4.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3794 -1.5813 5.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1043 -2.8212 5.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3216 0.6627 4.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9917 1.4925 3.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3642 0.9856 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1351 -2.2662 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8650 -1.1718 6.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8153 1.0601 5.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2219 2.5360 3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNS(=O)(=O)c1ccc(cc1)C
+ OpenBabel08191913483D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0074 0.0955 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4059 -0.0109 -3.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0930 -1.2087 -3.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6960 -0.0159 -4.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5693 0.4919 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5632 -2.1381 -3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0081 -2.1189 -4.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9920 2.1225 -4.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5670 2.1268 -3.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0905 0.4998 -3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0222 0.4710 -4.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0444 -1.0276 -4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCC[C@H](C#N)C
+ OpenBabel08191913483D
+
+ 16 15 0 0 1 0 0 0 0 0999 V2000
+ 6.7092 0.0176 -0.2518 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8076 0.0217 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7208 0.0266 -2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3551 -1.4049 -2.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8485 -2.1230 -1.3132 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3551 -1.4080 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7751 -0.8148 0.9592 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3551 -3.5560 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8562 0.5322 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5901 -1.4014 -3.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2197 -1.9105 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9985 -4.0615 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2ccc3c(c2nc2c1cccc2)cccc3
+ OpenBabel08191913483D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9935 -0.0440 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4868 0.0202 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6067 2.4411 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4257 3.6624 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0578 3.7439 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3510 2.5721 -4.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1700 1.2558 -3.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4395 0.1452 -4.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2683 -1.0387 -3.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2166 -1.1030 -2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3954 -2.3615 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1012 -3.5072 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3650 -3.4338 -3.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5467 -2.2346 -4.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8119 2.6694 -5.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9755 3.9081 -6.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6879 5.0626 -5.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2332 4.9917 -4.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6368 -0.9394 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5804 -4.3377 -4.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9007 -2.2030 -5.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0380 1.7833 -5.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3269 3.9801 -7.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8211 6.0180 -5.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0137 5.8887 -3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C
+ OpenBabel08191913483D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1
+ OpenBabel08191913483D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNCCCN1c2ccccc2CCc2c1cccc2
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC
+ OpenBabel08191913483D
+
+ 68 69 0 0 0 0 0 0 0 0999 V2000
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+ -3.0630 2.2991 4.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6253 3.0792 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0037 0.3694 5.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7779 -0.0791 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9598 1.0927 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0384 -1.7289 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3458 -0.2942 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2204 -0.5571 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4130 -6.1709 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0534 -6.5678 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9611 -6.2797 5.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9382 -7.7921 4.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6015 -6.6766 4.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6690 3.1997 -4.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3924 4.7415 -4.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6889 4.3021 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9072 4.9827 -2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4124 5.8439 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 39 1 0 0 0 0
+ 1 40 1 0 0 0 0
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+ 21 22 1 0 0 0 0
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+ 27 28 1 0 0 0 0
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+ 38 67 1 0 0 0 0
+ 38 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(C)ccc(c1C)C
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ -1.4790 1.9920 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6880 0.6940 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3910 -0.5200 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9100 -0.4580 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6970 -1.7410 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7070 -1.7250 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3970 -0.5080 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6950 0.6980 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4450 2.0260 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9200 -0.4550 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2425 2.6006 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2246 2.5161 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5261 1.7720 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2674 -0.9492 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3063 -0.9456 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2251 0.5645 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2222 -2.6652 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2421 -2.6405 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0572 2.0525 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0619 2.1248 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7417 2.8318 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2863 0.1119 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2292 0.0093 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3133 -1.4491 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
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+ 7 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(C(=O)C)OC(=O)C)C
+ OpenBabel08191913483D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0928 0.0351 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3190 0.0351 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0290 0.7983 -0.9767 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2940 1.5883 -1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6612 3.0561 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1907 3.6780 -2.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3950 3.7802 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6370 1.1412 -3.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9859 1.2025 -3.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8861 1.6574 -2.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3531 0.7239 -5.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4990 0.7983 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2420 1.4670 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3474 3.7532 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9344 3.2995 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7160 4.7975 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0946 -0.3094 -5.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8181 1.2990 -5.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4051 0.8452 -5.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8556 1.1703 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8556 -0.1998 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8556 1.4243 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
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+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2
+ OpenBabel08191913483D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0224 0.0474 0.0852 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3924 0.0474 0.0852 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0055 0.4088 -0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1274 -0.3859 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4878 -0.3859 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2478 0.0621 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8837 1.2010 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3998 4.8574 -5.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6246 4.4212 -4.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0134 3.2402 -3.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2382 2.8040 -2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6270 1.6230 -1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7435 0.9061 -2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1116 -0.2451 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3614 -0.6649 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2486 -0.9579 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6493 -0.8249 -3.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2817 0.3253 -3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5249 1.3117 -3.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6637 0.4811 -5.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4105 -0.5065 -5.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7743 -1.6453 -5.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3934 -1.8081 -3.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0228 -0.7014 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7599 4.9745 -4.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8782 2.6869 -3.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3734 3.3573 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6399 -1.5475 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7909 -1.5809 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5431 2.3322 -3.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3836 1.3613 -5.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7073 -0.3883 -6.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3527 -2.4037 -5.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6737 -2.6913 -3.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 23 34 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3
+ OpenBabel08191913483D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9515 0.0823 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2224 0.0823 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9425 -0.9615 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2224 -2.0053 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9824 -3.1069 2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7024 -2.0053 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0093 -2.2507 2.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8951 1.0574 -0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3649 -2.2406 2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1790 -2.5200 3.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2341 -1.4362 3.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9911 -1.1222 2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5656 -1.9657 1.4345 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0637 -1.9786 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3774 -1.7539 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0113 -1.7605 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0845 -1.5128 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5248 -2.0220 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1851 -1.3782 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0125 -0.9615 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7239 -3.0982 3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7239 -4.0547 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0344 -2.9433 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5358 -2.5286 4.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6584 -3.4717 3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7228 -0.5423 4.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9360 -1.7609 4.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0204 -1.3466 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8320 -0.0919 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5495 -1.5747 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5731 -2.0344 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0906 -0.4643 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5331 -3.0877 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0620 -1.7522 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2368 -1.5748 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0243 -0.3205 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913483D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0757 0.0160 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3466 0.0160 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1066 1.2443 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6601 1.8458 1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5187 1.3331 2.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3283 2.9429 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4553 3.4332 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9055 2.8260 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2162 1.7258 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6583 1.0978 -1.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9921 3.2923 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3547 2.7007 -1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7134 4.3515 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3676 5.0483 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1911 4.6003 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8292 5.1905 3.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1225 6.1434 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2082 6.5439 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5653 5.8590 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8203 4.7667 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8816 -0.8487 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0355 0.5396 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9830 3.4131 2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1641 0.3071 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8507 6.6682 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7869 7.3831 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4171 6.1776 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0994 4.2470 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 27 1 0 0 0 0
+ 20 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C
+ OpenBabel08191913483D
+
+ 60 60 0 0 0 0 0 0 0 0999 V2000
+ 0.9291 -0.0184 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4224 1.1379 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9290 0.9829 -2.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4224 -0.3284 -2.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0976 -0.3284 -2.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6043 0.8279 -3.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0976 0.6730 -5.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9817 0.5612 -6.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4750 0.4062 -7.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2244 1.2852 -7.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5332 2.6492 -8.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4539 0.5795 -9.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2416 -0.9243 -8.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9426 -1.8845 -9.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9848 -1.0341 -7.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6292 -1.7310 -6.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8605 -1.8030 -5.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3427 -3.0114 -5.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5739 -3.0834 -4.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)O
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+ 2.4633 0.0255 0.0253 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.6436 -0.7899 0.6119 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 8 1 -1 2 1 5 1 7 -1 8 1 10 -1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
+ OpenBabel08191913483D
+
+ 42 41 0 0 0 0 0 0 0 0999 V2000
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+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C
+ OpenBabel08191913483D
+
+ 52 56 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)Cc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -3.9991 -0.8188 -3.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7526 -2.8636 -3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 -1.2467 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)c(c(c1)C)C
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9605 -0.0698 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4538 1.2361 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4401 1.3130 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7566 2.4818 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7394 2.5251 -3.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2386 3.6126 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6624 3.6104 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0213 2.4024 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2531 4.9148 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6393 4.9302 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6038 -0.8892 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6038 -0.1697 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0305 -0.0698 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8819 0.4178 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3520 1.9542 -4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6762 2.1122 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8818 3.5396 -3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7202 2.3709 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7849 5.3992 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4657 5.5527 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9245 4.7106 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3765 4.9151 -3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6957 5.0683 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1276 5.7345 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
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+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)N
+ OpenBabel08191913483D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0104 -0.0991 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5037 0.2443 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2269 -0.5815 -2.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8589 1.5316 -1.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6537 -1.0681 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6538 0.6283 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0804 -0.0991 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4453 2.1944 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5189 1.7620 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
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+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC/C(=C(\C(=O)O)/Cl)/C=O
+ OpenBabel08191913483D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0965 -0.0262 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8765 -0.0262 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3832 0.2477 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1653 -0.6687 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5325 -1.9666 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2631 -2.8227 1.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0591 -2.2225 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7586 -0.3479 3.6874 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0160 1.5456 2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2853 2.4018 1.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2332 -0.9802 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2332 0.7349 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3007 -3.0764 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3726 1.7385 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 9 1 0 0 0 0
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+ 4 8 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)n1ncc(c(c1=O)Cl)Cl
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0668 -0.0743 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5601 0.8383 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1706 1.8379 0.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9152 0.5646 2.5095 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0506 0.5630 3.4959 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2591 0.2557 4.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4938 -0.0650 5.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5105 -0.0838 4.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2224 0.2389 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1356 0.2364 1.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1690 -0.5166 4.6399 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8497 -0.4773 6.7894 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7101 0.2781 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7101 -1.0691 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1368 -0.0743 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5080 0.2670 5.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(=O)Nc1snc2c1ccc(c2)Cl
+ OpenBabel08191913483D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9021 0.0119 -0.0168 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6821 0.0119 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1888 1.3500 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9195 1.3969 1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8337 2.5898 -0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9886 2.5355 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2014 3.1916 -2.5333 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2500 2.9229 -3.4154 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3884 2.0684 -2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8674 1.8100 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1504 0.9355 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9801 0.3574 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4397 0.5953 -2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7948 1.4311 -3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9272 -0.2140 -3.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0388 -0.7718 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0388 -0.1463 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1737 3.4878 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4945 0.7239 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5270 -0.3044 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1776 1.6081 -4.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 2.7050 1.5340 -0.0290 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2000 0.7160 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0010 1.4320 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 0.7180 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6970 1.5430 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1870 -0.6740 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0010 -1.3610 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1790 -0.6730 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6490 -1.5660 0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0011 -2.8310 -0.0103 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0638 -3.4426 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1844 -3.5177 -0.0163 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.6580 -1.5640 -0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 2.5011 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C
+ OpenBabel08191913483D
+
+ 33 34 0 0 1 0 0 0 0 0999 V2000
+ 1.0196 0.0746 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5129 -0.8358 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0196 -2.2494 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4252 -3.2943 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7499 -4.5741 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7744 -4.8265 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3619 -3.7458 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0061 -2.4654 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2408 -6.1492 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3461 -6.3770 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5650 -5.6427 0.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6621 -4.1520 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7656 -5.1951 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0071 -0.8358 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0196 -0.3326 -2.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6629 -0.2796 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6630 1.0698 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0896 0.0746 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2210 -3.1469 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1217 -5.3944 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1096 -3.8993 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5286 -1.6349 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1141 -6.0168 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5530 -7.4259 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0718 -6.2963 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4783 -5.4136 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9703 -5.3020 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3637 0.1593 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3637 -1.4767 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3637 -1.1900 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6630 0.6626 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0896 -0.3326 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6629 -0.9735 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cc2c([nH]1)cccc2
+ OpenBabel08191913483D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0434 -0.0435 -0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5867 0.1127 1.2033 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5420 0.2478 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4447 -0.3882 3.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5854 -0.0066 4.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3549 0.8885 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6989 1.0787 2.2918 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5729 1.3612 3.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9899 0.9050 5.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2206 0.0353 5.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0297 -0.4181 5.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0434 -0.0435 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4161 0.1352 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6630 -1.0550 3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9949 1.6921 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1644 2.0458 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9306 1.2357 5.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5708 -0.2848 6.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4381 -1.0843 6.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C
+ OpenBabel08191913483D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0269 -0.0900 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5202 0.8205 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0482 0.3233 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3313 1.1612 -3.3631 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0438 2.5207 -3.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5351 3.0266 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8086 2.1629 -1.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8257 4.4619 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4479 5.0449 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5434 5.2575 -3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0220 4.7897 -4.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3248 3.4575 -4.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8768 3.2721 -5.6128 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8970 4.5959 -6.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3670 5.4662 -5.3384 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1930 6.9101 -5.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3921 4.9207 -7.5888 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8588 6.7400 -2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6702 -1.0851 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6702 0.2642 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0969 -0.0900 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2687 -0.7208 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3872 5.4963 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7930 5.7840 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6014 4.2651 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4480 7.0717 -6.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1457 7.3605 -5.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2451 7.3493 -4.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7706 4.1843 -8.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3572 5.8825 -7.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5512 7.0171 -3.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0424 7.3060 -3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2897 6.9408 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1CN(N=O)CC(N1C(=O)c1ccccc1)C
+ OpenBabel08191913483D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0040 -0.0668 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4973 -1.1683 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4965 -1.8993 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4357 -2.6092 -0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8309 -2.3463 -0.9559 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8620 -2.9448 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1986 -2.1868 0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6502 -2.4018 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1168 -3.2784 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5932 -1.5757 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4708 -0.7437 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4612 -0.1628 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3892 -0.0898 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4555 -0.8861 -2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5374 -1.5867 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6060 -1.9766 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6473 -0.2379 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6473 0.8798 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0740 -0.0668 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1285 -0.6772 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9729 -2.5898 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0157 -1.1882 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6139 -4.1036 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3279 -4.3196 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3889 -3.6949 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4057 -0.5572 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3289 0.2458 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0273 0.5575 -2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4394 -0.9647 -3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7707 -2.1463 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9144 -1.5146 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3468 -2.5088 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0805 -1.2247 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 15 16 2 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1C)S(=O)(=O)O
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.7720 -1.3500 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5560 -0.6570 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -1.3590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 0.6740 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 0.7440 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8640 1.4950 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4618 1.5580 0.0594 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3015 1.1654 -1.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2160 1.1899 1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1724 3.2432 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7771 -2.3687 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6528 -0.8362 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7584 -1.2450 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7102 2.4353 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 1.2283 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4583 1.2442 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6687 2.5470 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0447 3.7316 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 9 11 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O
+ OpenBabel08191913483D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0089 0.0779 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2798 0.0779 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9182 1.2673 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1827 2.4487 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8271 3.6661 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2170 3.7340 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9654 2.5716 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3191 1.3352 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0938 0.0779 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3647 0.0785 0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3204 -1.1798 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9173 -1.1098 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1838 -2.2893 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7645 -2.2440 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8414 -3.5149 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2395 -3.5689 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9701 -2.4154 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9001 -4.8260 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0360 -4.8040 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7659 -4.7597 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7062 4.6856 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0343 2.6200 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2371 -3.0936 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0392 -2.4584 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8993 -4.8657 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1728 -6.9058 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1c(C)cc(c(c1C)[N+](=O)[O-])N
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 0.1853 0.4391 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9482 1.2162 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4017 1.6566 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6445 1.5822 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2820 1.2263 -3.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1586 0.4490 -3.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4120 2.7254 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3858 1.2815 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7264 1.2728 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9144 2.2371 -4.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8097 1.3919 -5.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(O)(C)C
+ OpenBabel08191913483D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9092 -0.0394 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4025 -1.4423 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1175 -1.4423 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4741 -1.1268 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4741 -2.4299 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4741 -0.7702 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5526 -2.0816 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C
+ OpenBabel08191913483D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 0.6419 -0.9082 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3847 1.2325 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3848 0.9494 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3847 -0.4023 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2
+ OpenBabel08191913483D
+
+ 49 51 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCN
+ OpenBabel08191913483D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ 12 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O
+ OpenBabel08191913483D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOCCOCCO
+ OpenBabel08191913483D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O
+ OpenBabel08191913483D
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(COP(=O)(OCC(CBr)Br)O)Br
+ OpenBabel08191913483D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913483D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913483D
+
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+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ 28 65 1 0 0 0 0
+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](CN)O
+ OpenBabel08191913483D
+
+ 14 13 0 0 1 0 0 0 0 0999 V2000
+ 0.9412 -2.0283 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4345 -1.3759 0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9412 0.0553 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7912 -1.9242 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9431 -0.2956 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3188 -0.8636 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913483D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
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+ 3.9962 -2.8780 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1896 -1.5121 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6245 -3.1919 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC
+ OpenBabel08191913483D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+ -0.1069 -4.3667 4.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2818 -1.6176 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3
+ OpenBabel08191913483D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1CSSC(C(=O)N1)(C)C
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ -1.1989 1.1889 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6668 0.6599 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2041 0.5667 1.1598 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1425 2.7159 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1146 2.5616 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4298 2.3973 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6948 2.6273 -0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1970 4.1890 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4885 2.2072 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5901 0.5657 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2750 -0.3302 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3263 1.3021 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1523 3.4791 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9152 4.3343 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2334 4.5074 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4152 1.1637 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1oc1c2cccc1
+ OpenBabel08191913483D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ 8.7136 4.6359 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3
+ OpenBabel08191913483D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0602 0.0529 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2490 0.4358 2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9798 0.2346 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1762 0.3362 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4389 -1.2307 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8874 -6.1080 3.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0482 -0.0571 0.0665 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8282 -0.0571 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4637 -0.7810 0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5882 0.8087 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6026 0.3151 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2880 1.3113 -2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8284 2.5298 -2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7809 2.9339 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1436 2.0523 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4118 3.4046 -3.7098 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.8457 -0.7252 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2453 1.0598 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4527 3.9514 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2811 2.3707 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 12 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C
+ OpenBabel08191913483D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
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+ 0.4703 -0.8471 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9769 -0.2603 -2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3969 -0.2603 -2.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1069 0.4596 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6888 0.3457 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4328 0.8864 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 1.5671 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0322 1.7039 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2790 1.1677 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9614 1.4997 -2.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6850 1.2762 -4.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1124 2.2123 -2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9769 -2.2727 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4869 -2.8402 0.3775 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9769 -4.2190 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4969 -4.2190 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8269 -2.2773 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8536 -3.8059 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5997 -4.8057 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8269 -5.8093 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8269 -4.2152 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl
+ OpenBabel08191913483D
+
+ 21 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9420 0.0463 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2129 0.0463 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9628 -2.1600 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0999 -4.2607 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1660 -3.7710 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3420 -3.4936 2.4220 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7633 -2.6578 2.7608 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9261 -1.7628 0.2184 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4200 0.5514 -2.3548 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 17 1 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccccc1O
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0840 -0.0535 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3549 -0.0535 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1149 0.8113 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2804 0.2836 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0789 1.0469 -2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5883 2.8973 -2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8899 -0.6622 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3523 2.9303 -3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3157 3.9039 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5065 3.7106 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O
+ OpenBabel08191913483D
+
+ 47 50 0 0 1 0 0 0 0 0999 V2000
+ -1.0714 0.6380 -3.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4007 0.5125 -2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.2107 -1.8221 1.8591 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6245 -1.5787 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4398 2.6660 -1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5407 1.5199 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0918 -0.3234 -3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7454 0.4590 -4.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2978 2.0840 -3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6715 0.0884 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4310 -0.3336 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5103 0.2971 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7352 -0.1106 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0652 -0.9379 3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1939 -1.7522 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3114 -1.7074 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0085 -1.3896 -3.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4010 -0.8629 -3.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5923 2.3945 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9983 1.6153 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4379 2.9474 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9580 2.0221 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1922 4.1385 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9817 0.8676 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 46 1 0 0 0 0
+ 29 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1cccc(c1)N
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0794 -0.0571 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5728 -0.7639 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0461 -0.0855 2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4422 0.0459 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2842 0.4208 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1805 0.2743 3.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3476 -0.0821 4.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9694 -0.1970 3.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8628 -0.3216 5.3147 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7228 0.9517 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7228 -0.5683 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1494 -0.0571 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4972 -0.7639 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9294 -1.7727 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8764 0.6173 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3049 0.8387 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2373 0.3401 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3186 -0.4758 4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2484 -0.5898 6.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8670 -0.2344 5.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O
+ OpenBabel08191913483D
+
+ 48 48 0 0 1 0 0 0 0 0999 V2000
+ 5.0179 2.6020 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3947 3.1978 -1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4581 -0.2947 -2.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4994 0.1872 -1.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1230 1.0637 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3378 2.4787 4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4472 3.7756 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2308 2.9703 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2323 2.3607 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8797 1.9379 3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8150 2.7046 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7181 0.7535 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 48 1 0 0 0 0
+M CHG 1 19 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
+ OpenBabel08191913483D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ -3.9500 0.7080 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 0.3480 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2690 -0.9990 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9340 -1.3180 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5530 -2.6140 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0550 -0.3050 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3740 1.0270 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7090 1.3740 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5370 2.0420 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8930 1.7990 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3550 0.5230 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4590 -0.6060 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6919 5.0914 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8415 4.9771 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9395 3.9282 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9260 5.9382 1.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6214 6.0794 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6612 0.0057 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0112 -1.7690 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2428 -3.3377 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0142 2.3993 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6896 2.3788 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6916 6.7682 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)OCC(C)(C)C
+ OpenBabel08191913483D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0525 0.0821 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3723 -0.5828 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1477 -0.5828 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7831 -1.2039 -1.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8577 0.1113 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2777 0.1113 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7843 0.7314 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2777 -0.0773 -2.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3043 0.7314 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2777 2.1603 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5175 0.6051 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1225 0.0821 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9073 -1.1057 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6343 -0.8946 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6343 0.6806 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6343 -1.0832 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6343 0.3592 -3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2077 -0.0773 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6610 1.3007 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6610 1.1680 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6610 -0.2745 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6343 2.7297 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2077 2.1603 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6343 2.5969 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ 1.4825 0.0868 -2.6815 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6793 -4.1313 -4.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5964 -3.9176 -3.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6340 -1.5698 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6959 -3.0279 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0493 -1.1296 -4.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1478 0.1836 -3.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9624 0.5123 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9856 -2.5616 -6.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8878 -3.8620 -6.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5029 -4.7014 -5.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ 4.8514 -5.0381 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0182 2.2876 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c(c1)Cl)Cl
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+ 0.3170 1.0339 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2368 3.2754 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1630 2.8275 2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4393 1.5601 2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8218 0.6407 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6034 0.9929 3.3851 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0270 -0.0054 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1674 4.3161 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2085 -0.3527 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O(Cc1ccccc1)Cc1ccccc1
+ OpenBabel08191913483D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ 13 14 2 0 0 0 0
+ 13 27 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)CC[C@@H]1OC1
+ OpenBabel08191913483D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8010 -0.7008 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2981 -2.1352 -1.2867 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.0113 -3.1060 -2.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3682 -3.6447 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6949 -0.4900 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6727 1.0236 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8707 -0.6981 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4248 -0.1970 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0790 -1.3513 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9103 -4.3235 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3143 -4.1171 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 8 20 1 0 0 0 0
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+ 9 22 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 24 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3
+ OpenBabel08191913483D
+
+ 41 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0218 0.0458 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5485 0.9567 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0552 2.3537 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6805 3.7315 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1409 3.5869 1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5651 3.9706 3.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8677 3.2136 4.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0552 0.5346 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5819 1.4454 3.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2979 3.4929 5.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5768 4.5277 5.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9080 5.3260 4.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3270 5.0390 3.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6788 5.8764 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1246 5.6258 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4396 6.3930 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3682 7.5113 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9460 7.7810 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5852 6.9361 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1325 7.1734 3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8112 6.4037 4.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8407 8.8465 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1510 9.6093 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5886 9.3410 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7115 8.3090 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5215 0.9567 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0958 3.9659 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6985 -0.4489 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0088 4.7304 6.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0048 6.1755 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8200 7.9829 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2489 6.6150 5.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2800 9.0630 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8360 10.4246 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8473 9.9521 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2882 8.1100 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 40 1 0 0 0 0
+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1OC(=O)c2c1cc(cc2)C(=O)O
+ OpenBabel08191913483D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 -2.2480 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0850 -1.1530 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9070 -0.0270 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1240 1.1230 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6130 2.2140 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2940 0.6990 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3180 -0.6780 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5010 -1.3880 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7130 -0.6810 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6570 0.7270 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4640 1.4330 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0457 -1.4112 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1319 -0.7515 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5758 1.2752 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4502 2.5028 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9537 -3.3109 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 2 0 0 0 0
+ 12 14 1 0 0 0 0
+ 14 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[n+]1c2ccccc2c(c2c1cccc2)N
+ OpenBabel08191913483D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0506 0.0787 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5606 -1.2331 -0.4824 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.3994 -1.3630 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0546 -0.2311 -1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0436 -0.3939 -2.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4179 -1.6658 -3.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8131 -2.7890 -2.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7954 -2.6879 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1644 -3.8265 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8350 -3.6487 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 -2.2938 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1954 -2.1411 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8230 -3.2553 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4810 -4.5456 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5153 -4.7507 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5404 -5.1702 -1.8379 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6940 0.2743 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6940 0.8380 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1206 0.0787 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7848 0.7490 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5385 0.4694 -3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1975 -1.7523 -4.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1073 -3.7483 -3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4732 -1.1654 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5904 -3.1342 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9928 -5.3874 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2706 -5.7452 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0692 -5.9909 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2724 -5.2819 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3
+ OpenBabel08191913483D
+
+ 36 39 0 0 1 0 0 0 0 0999 V2000
+ 0.9383 -0.0012 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4649 -0.6167 1.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.3800 -0.6020 2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8379 0.6777 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8652 1.8393 2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4916 4.2049 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3435 3.1426 2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7830 3.3807 1.8437 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.2126 4.5278 1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6445 2.3208 1.7372 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 1.9383 -0.0012 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6051 -0.6167 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3351 -0.7909 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8828 0.8666 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0416 0.1560 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5017 -0.4596 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1121 1.4194 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6657 3.2324 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8701 5.2045 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3703 6.6516 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0111 8.4508 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3890 7.9377 2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6086 0.0146 -0.0510 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0942 -0.7050 -1.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1467 -0.7060 1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1743 1.6283 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5940 1.6319 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0914 3.0483 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4569 3.3533 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9062 4.6433 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9850 5.6912 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6298 5.4281 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2002 4.1123 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4595 7.0820 -0.1446 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -8.6622 7.3190 -0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5578 8.1135 -0.1491 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9701 1.1092 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9333 1.1480 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1685 2.5544 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9563 4.8485 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9217 6.2301 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1496 3.9094 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 21 1 0 0 0 0
+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913483D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9805 0.0901 0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1N)C
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ -0.0996 0.1520 3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3911 0.6393 3.1309 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6423 0.9065 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC=C
+ OpenBabel08191913483D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9415 -0.0395 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0852 -0.0809 2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7654 -0.0979 3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5849 0.8268 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6351 -1.2908 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7915 -0.0954 3.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6202 -0.0675 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8354 -0.0979 3.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2304 -0.1112 4.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1
+ OpenBabel08191913483D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(C(Cl)(Cl)F)(Cl)Cl
+ OpenBabel08191913483D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0634 -0.0155 0.0757 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/CC/C=C/C=O
+ OpenBabel08191913483D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2cccn1
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](COC[C@H]1CO1)CC
+ OpenBabel08191913483D
+
+ 35 35 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O
+ OpenBabel08191913483D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ -5.2745 -7.0574 -3.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5257 -8.0408 -3.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4217 -7.6966 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9008 -9.4051 -3.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8506 -8.4550 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccccc1)Cc1ccccc1
+ OpenBabel08191913483D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0236 -0.0472 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5169 -0.2438 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1466 4.0486 5.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5672 1.6244 5.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC
+ OpenBabel08191913483D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0633 0.0771 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0193 6.8656 5.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8247 7.0719 6.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3132 5.1678 7.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O
+ OpenBabel08191913483D
+
+ 35 35 0 0 1 0 0 0 0 0999 V2000
+ -6.1966 -4.2478 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8296 -2.8100 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3297 -1.8938 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6861 -2.2920 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2253 -2.1724 2.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4918 -1.2622 3.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5040 -2.0670 3.8371 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.6301 -2.9014 2.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7062 -2.3238 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0880 -4.3845 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8067 -4.2997 2.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7435 -4.5281 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7663 -2.7230 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9444 -3.3042 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9777 -0.5281 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1808 -0.7755 3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8888 -1.4007 4.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5718 -1.2633 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1498 -6.0825 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5447 -4.7817 3.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c(O)cccc1O
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.0380 2.0110 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0260 0.6510 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2110 -1.4180 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0110 -2.1280 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2050 -1.4410 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2240 -0.0650 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3720 0.6780 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8036 2.5511 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3705 1.6420 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1449 -1.9399 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0218 -3.1979 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1253 -1.9865 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3212 1.6766 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COS(=O)(=O)OC
+ OpenBabel08191913483D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9478 0.0609 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4745 0.0805 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9478 -2.4298 4.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5911 0.9271 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0178 -2.4298 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C
+ OpenBabel08191913483D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0493 -0.0734 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0148 0.0079 -3.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0314 -0.5525 -4.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9731 -1.3681 -3.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1460 -1.4248 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7914 -2.1717 -4.7687 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5069 -3.7494 -5.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8896 -3.7848 -5.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9754 -1.9672 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3822 -0.9121 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4566 -3.1417 -4.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4944 -5.0360 -5.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7975 -4.2259 -6.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3719 -6.4586 -9.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9784 2.1556 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4715 2.4153 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
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+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NN(c1ccccc1)c1ccccc1
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9131 0.0247 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4397 -1.2561 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4054 -1.3949 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1502 -2.4174 2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1923 -2.6348 3.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1510 -1.7668 3.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3083 -0.7410 2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4044 -0.5416 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7948 -2.4431 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2810 -3.2412 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0875 -4.4649 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2726 -4.7120 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2786 -3.8477 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0177 -2.6971 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5731 0.7272 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2045 -3.5674 3.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7713 -1.8613 4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1475 -0.0840 2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5063 0.3090 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2985 -2.9580 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6448 -5.2442 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4367 -5.5439 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2834 -4.0706 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN=[N+](C)[O-]
+ OpenBabel08191913483D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9361 0.0301 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4294 1.3580 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9194 2.4514 -0.2421 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1689 2.6346 -0.3848 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1242 1.7531 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6256 3.6536 -1.1786 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5794 -0.1089 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5794 -0.7658 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0061 0.0301 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6406 1.3580 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7861 1.4970 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7393 1.2610 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7393 2.3347 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5892 1.0221 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 4 1 6 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5
+ OpenBabel08191913483D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0443 -0.0430 0.0787 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.4971 3.7040 3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2507 5.9319 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OOC([C@@H]1CC[C@H](CC1)C)(C)C
+ OpenBabel08191913483D
+
+ 32 32 0 0 1 0 0 0 0 0999 V2000
+ 1.0034 0.0743 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4333 1.1143 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0066 2.0079 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0066 2.2250 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0066 3.1599 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)/C=C/C=C/C(=O)O
+ OpenBabel08191913483D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0540 -0.0679 -0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 0.7519 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1760 0.7519 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8562 -0.0335 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3762 -0.0335 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0564 -0.8189 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5764 -0.8189 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2119 -1.5526 -1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2864 0.0009 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0540 -0.0679 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7110 1.3696 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3212 -0.6513 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9112 0.5842 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5214 -1.4367 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2864 0.0009 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ 5.4414 2.2354 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCON=O)C
+ OpenBabel08191913483D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9145 -0.0083 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0121 2.3051 1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6971 1.3475 1.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNC(=O)CCC(C(=O)O)N
+ OpenBabel08191913483D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+ 0.5240 1.0169 4.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3941 0.3326 3.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7613 1.0627 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0013 0.4524 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3685 -1.0168 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8980 -1.4464 -0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5044 -0.6992 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6526 -0.7016 3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9291 0.7622 4.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8133 0.9720 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5028 2.0969 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3614 -2.8759 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8464 0.7489 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3592 1.0720 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC/C=C\C=C/C=O
+ OpenBabel08191913483D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0445 -0.0879 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9822 0.0245 -2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4889 1.2928 -3.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2710 1.2114 -4.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6382 -0.1477 -5.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5322 1.1803 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8945 -0.8682 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3389 -0.8287 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3389 -0.0151 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2304 2.2495 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6277 2.1042 -5.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2815 -1.0404 -4.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6788 -1.1858 -6.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6685 1.9960 -6.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCN(C(=O)N)N=O
+ OpenBabel08191913483D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9385 0.0738 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4319 -0.8329 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9385 -0.3253 2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4485 1.0426 2.7005 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3966 1.3399 3.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8203 2.5225 4.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7517 0.2692 4.8085 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6381 -0.8329 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4117 -0.6799 4.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3382 0.4755 5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCC/C=C\CCCCCCCC(=O)OC
+ OpenBabel08191913483D
+
+ 57 56 0 0 0 0 0 0 0 0999 V2000
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+ -1.5498 0.7071 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(c(c1)F)N
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9963 0.0717 0.0696 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0457 -1.1455 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(COc1cccc2c1C=CC2)CNC(C)C
+ OpenBabel08191913483D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 18 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c(c1cc2)nccc3
+ OpenBabel08191913483D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 4.0980 -1.2330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3930 -0.9370 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0910 1.2520 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6080 -0.0390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8636 -3.0703 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5012 2.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7588 2.0880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6682 -0.1832 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1906 -2.1125 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(=O)N(c1snc2c1cccc2)C
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9343 0.0302 -0.0691 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7143 0.0302 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2210 -1.3205 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9517 -2.0308 -0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9241 -0.3761 2.2014 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3559 -3.1115 2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0710 0.2136 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0255 -1.5946 4.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8948 -0.5884 6.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1053 0.9048 7.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3921 1.4967 5.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9992 -3.8789 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C
+ OpenBabel08191913483D
+
+ 50 51 0 0 1 0 0 0 0 0999 V2000
+ 1.0492 0.0858 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9775 1.9263 -2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4841 3.3378 -1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9775 4.2581 -3.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2941 3.7669 -4.3794 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8043 3.2723 -5.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8975 2.6710 -3.0713 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.3908 1.2595 -3.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8708 1.2595 -3.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3908 3.1623 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3341 1.5805 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3341 1.2785 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5541 3.3378 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1275 3.6836 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7475 4.1559 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC(=C)C=O
+ OpenBabel08191913483D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0691 -0.0714 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5625 -1.4975 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0691 -2.3327 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5625 -1.7419 2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9575 -1.7419 2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6377 -2.4286 3.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7175 -0.9747 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0821 -0.3331 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5075 -1.4975 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1391 -2.3327 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9191 -2.3299 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9191 -0.7380 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7077 -2.4286 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1027 -2.9687 4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7875 -0.9747 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Sc1ccc(cc1)N
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6470 0.0007 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2496 1.7074 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9150 2.5710 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3667 3.8729 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1887 4.3377 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5154 3.4568 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0462 2.1558 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6432 5.6068 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3114 2.2236 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0859 4.5398 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1346 3.7950 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2944 1.4953 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2321 5.9365 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3982 6.2374 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(c(c1)OC)N
+ OpenBabel08191913483D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9957 0.0801 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5224 -0.2952 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8654 -1.5626 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1622 -2.0803 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4487 -3.2648 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4674 -3.9436 3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1715 -3.4089 3.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1295 -2.2331 2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8430 -4.0823 3.8680 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5426 -5.2901 4.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7610 -5.0911 3.7397 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6391 1.0601 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6391 -0.6172 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0657 0.0801 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9286 -1.5600 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4356 -3.6733 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1239 -1.8393 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2007 -6.0217 3.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2217 -5.1082 5.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4226 -5.6505 5.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0366 -5.5812 4.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7075 -5.4694 3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N(C)C
+ OpenBabel08191913483D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0700 -0.0580 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5633 1.3293 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1673 1.4929 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7636 2.2927 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4285 3.8236 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6415 3.8236 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 6 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3
+ OpenBabel08191913483D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
+ 0.9514 0.0724 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4781 0.7845 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8211 0.3477 2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1308 -0.0121 2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5118 -0.3659 3.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8560 -0.8110 4.4681 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7687 -0.7161 5.9942 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.2370 -0.7271 6.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.1087 0.3596 3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3338 0.7174 3.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7531 1.0921 1.6246 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.0232 -0.0235 1.0671 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2887 2.5146 1.6157 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.7428 1.1209 3.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5970 1.1333 4.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3018 0.7314 4.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9045 0.3764 5.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7587 0.3888 6.3819 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6290 0.0317 5.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7797 2.9534 -0.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8947 0.2823 7.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7125 1.2475 7.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1440 0.9964 6.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5947 0.5439 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5947 -0.9357 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0214 0.0724 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8518 -0.0171 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3913 -1.4620 6.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9174 -1.6801 6.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9079 1.0251 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1339 2.5816 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9463 0.2290 7.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5600 2.0263 8.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 1 27 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 16 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 2 0 0 0 0
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+ 23 24 2 0 0 0 0
+ 23 34 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0787 -0.0617 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6053 -1.1351 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1120 -2.4513 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6387 -2.6075 1.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6053 -3.6004 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0185 -4.8539 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7215 -5.9255 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0245 -5.7459 -2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4098 -4.4920 -3.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0987 -3.4072 -2.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5048 -2.0314 -2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1970 -0.9703 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5866 0.3103 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2844 0.5517 -3.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5930 -0.4842 -4.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2111 -1.7894 -3.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5364 -2.9101 -4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1511 -4.2441 -4.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5126 -5.2132 -5.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2171 -4.8797 -6.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5869 -3.5820 -6.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2434 -2.5983 -5.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2687 -6.9191 -3.5502 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.8853 -6.7843 -4.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1471 -8.1631 -3.1546 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0787 -0.0617 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4647 -1.1351 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1820 -2.4513 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9720 -1.8515 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5600 -4.9981 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0353 -6.9085 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3489 1.1228 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5856 1.5492 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1253 -0.2885 -5.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2428 -6.2341 -5.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4797 -5.6531 -7.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1300 -3.3458 -7.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5200 -1.5835 -6.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 25 1 0 0 0 0
+M CHG 2 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O
+ OpenBabel08191913483D
+
+ 53 58 0 0 0 0 0 0 0 0999 V2000
+ 1.0595 -0.0653 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3495 0.0167 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9849 0.0902 -2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1705 0.0167 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1705 0.0167 -1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1705 0.0167 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1705 0.0167 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1705 0.0167 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1705 0.0167 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1705 0.0167 -1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1705 0.0167 -1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1705 0.0167 -1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0595 -0.0653 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 33 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC
+ OpenBabel08191913483D
+
+ 64 66 0 0 0 0 0 0 0 0999 V2000
+ 0.9407 -0.0186 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4340 1.4097 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0328 -4.5697 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5840 -0.5929 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6733 1.5493 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8941 1.9280 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5693 -3.5082 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6533 -3.4864 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4376 -1.0374 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5540 -5.0116 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8981 -3.4349 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1CCOCCOCCOCCOCCOCC1
+ OpenBabel08191913483D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0010 1.7480 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2030 2.4120 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3220 1.8760 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 0.4500 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8050 -0.0720 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4530 -1.5210 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC
+ OpenBabel08191913483D
+
+ 38 37 0 0 1 0 0 0 0 0999 V2000
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+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2
+ OpenBabel08191913483D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)O
+ OpenBabel08191913483D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0642 0.0030 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5576 -0.0222 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1731 0.9235 1.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9006 -1.1024 2.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1342 0.0030 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5673 -1.1190 3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C
+ OpenBabel08191913483D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.8640 1.4950 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.8665 -4.2252 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.6831 -0.7086 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6613 -2.0445 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9648 -3.0219 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4660 -4.1279 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1541 -4.5121 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl
+ OpenBabel08191913483D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0533 -0.0484 0.0694 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8333 -0.0484 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6303 -1.1038 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1006 -2.8032 0.0733 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9051 -0.6818 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9620 0.6599 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7288 1.1375 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CC)CC
+ OpenBabel08191913483D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9328 -0.0483 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4262 0.2578 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9162 -0.7668 -2.2771 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9628 0.5987 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1cccc2-c3c4c(-c12)cccc4ccc3
+ OpenBabel08191913483D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9414 0.0489 -0.0646 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=NCC(Cn1cnc2c1nc(N)nc2N)O
+ OpenBabel08191913483D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C=NC1CCCCC1
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC(=O)OCCCCCCOC(=O)C=C
+ OpenBabel08191913483D
+
+ 34 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1
+ OpenBabel08191913483D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
+ OpenBabel08191913483D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccc(cc1)O
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCSSCC=C
+ OpenBabel08191913483D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.6596 -3.8954 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8748 -5.1465 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2698 -5.6972 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9177 0.0550 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4443 -1.1926 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9510 -1.4101 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7310 -1.4101 -1.9161 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3577 -2.9740 -2.5249 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3577 -0.1010 -2.9661 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9343 -2.2737 0.3675 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0209 -3.1454 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1133 -3.7194 0.5843 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7535 -4.3662 1.5369 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0700 -4.2168 2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0638 -3.4165 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9740 -3.0943 3.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7479 -3.5497 4.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3339 -4.3186 4.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2420 -4.6548 3.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9177 0.0550 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6257 -1.1926 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9372 -2.4191 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8353 -2.4948 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4369 -3.2992 5.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4702 -4.6666 5.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0893 -5.2543 4.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
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+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
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+ 13 14 2 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 22 1 0 0 0 0
+ 16 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C
+ OpenBabel08191913483D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0270 -0.0748 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5537 -0.7663 -1.2070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9163 -0.7663 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4230 0.6665 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1537 1.0638 -2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0799 1.5611 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4230 -1.5065 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9163 -2.9393 -2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4547 -3.2173 -2.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9017 -4.5261 -2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0149 -5.5883 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3586 -5.3312 -2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8116 -4.0224 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2044 -6.4042 -2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5093 -6.8543 -2.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4230 -1.4589 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6870 -0.5395 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0470 -0.0748 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8937 -0.3015 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4133 2.5038 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4930 -1.5065 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0663 -1.0189 -3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1610 -2.4135 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9537 -4.7210 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8645 -3.8321 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1941 -6.2609 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1154 -7.6351 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0663 -2.4675 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0663 -0.9378 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4930 -1.4589 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
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+ 11 15 1 0 0 0 0
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+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 2.7930 -2.2490 0.0170 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1900 -1.2390 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0110 -1.9020 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0095 -3.3154 0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2209 -4.0225 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1157 -3.7385 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6398 -2.4566 2.5911 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3882 -4.3380 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6399 -3.8791 2.6090 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6732 -5.2782 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7417 -5.6065 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4838 -4.9854 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1411 -5.4532 -1.9349 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1429 -6.8704 -2.0400 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4159 -6.0555 0.2488 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2300 -1.2290 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8380 -2.2120 -0.0230 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2000 0.1730 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0010 0.8510 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2320 0.1670 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8710 1.0700 -0.0320 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0330 2.7590 0.0190 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8560 1.1090 0.0050 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 20 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(N)c(c(c1)S(=O)(=O)O)O
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9299 -0.0030 -0.0713 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7099 -0.0030 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4085 1.1877 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7322 1.1955 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4418 2.4829 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4318 0.0732 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7985 -1.1546 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4120 -1.1997 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7654 -2.6847 -0.0609 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6532 -2.7319 -1.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6424 -2.7291 1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7070 -4.0277 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8507 0.1308 -0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8740 2.1146 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9143 3.3559 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4616 2.5032 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8954 -2.1368 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2412 -4.8731 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3854 -0.7142 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
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+ 9 10 2 0 0 0 0
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+ 9 12 1 0 0 0 0
+ 12 18 1 0 0 0 0
+ 13 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1
+ OpenBabel08191913483D
+
+ 36 41 0 0 0 0 0 0 0 0999 V2000
+ -4.0840 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6030 0.0840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7650 -1.0120 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3860 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3600 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1630 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3960 0.3090 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8650 0.4650 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7180 1.5630 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6560 1.2040 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9670 0.7210 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0850 1.5910 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3430 1.0070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4720 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4740 -1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2100 -0.6770 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1280 -1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3778 -3.0673 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9092 -3.8037 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5155 -3.0991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1685 -5.2026 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6366 -5.8225 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0866 -5.1003 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1152 -3.7037 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7436 2.2105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6634 -0.0593 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1769 -1.9995 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3169 2.5550 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9640 2.6541 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2157 1.6260 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4591 -0.7220 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6580 -2.1711 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0084 -5.7770 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6231 -6.8893 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4354 -5.5733 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6908 -3.1215 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 2 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 14 15 2 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 33 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 34 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 35 1 0 0 0 0
+ 24 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCCC1
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.2660 -0.0970 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4960 1.1570 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9680 0.8730 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1140 -0.7050 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3190 -1.2280 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4747 -0.0885 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2279 -0.1827 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8591 2.0665 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6075 1.2653 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6515 1.3771 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1801 1.2158 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7749 -1.0037 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5220 -1.0959 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4854 -1.4895 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4862 -2.1072 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 4 12 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(C(Cl)(Cl)Cl)Cl
+ OpenBabel08191913483D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0512 0.0580 0.0634 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8312 0.0580 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3379 1.4067 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7446 2.6877 0.6631 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1179 1.4067 -0.4211 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7446 1.7051 -2.0725 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4246 -0.2405 1.7148 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1879 -0.7121 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc(cc1C)C
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0138 0.0909 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5571 -0.4165 -1.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5124 -0.8555 -2.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2995 -0.5475 -3.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1843 -0.9916 -4.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3032 -1.7438 -4.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4942 -2.0742 -2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5982 -1.6255 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8296 -1.9469 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2122 -2.2009 -5.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0138 0.0909 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4457 -0.4897 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4487 0.0355 -3.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0034 -0.7493 -5.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3330 -2.6751 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8393 -3.0085 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7694 -1.5400 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0446 -1.5207 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2023 -1.8375 -5.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2250 -3.2704 -5.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8571 -1.8208 -6.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 8 2 0 0 0 0
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+ 9 17 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSSC
+ OpenBabel08191913483D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9689 0.0406 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3656 -0.8799 -1.5228 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0656 0.0299 -3.2813 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4623 -0.8906 -4.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6123 -0.4229 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6123 1.0484 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0389 0.0406 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8189 -1.8984 -4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6077 -0.8906 -4.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8189 -0.4271 -5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 9 1 0 0 0 0
+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cccc2c1nc1occc1c2OC
+ OpenBabel08191913483D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0602 0.0320 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5868 0.6752 -1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9299 2.0293 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2265 2.4856 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5492 3.8210 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5924 4.6587 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2538 4.2263 -2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0868 2.8924 -1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3570 2.3819 -2.0833 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2163 3.2401 -2.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5338 2.8626 -2.6836 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1954 3.9711 -3.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3760 5.0154 -3.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0503 4.5867 -2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7577 5.0841 -2.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4497 6.4040 -3.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8804 6.8905 -3.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7035 -0.9765 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1302 0.0320 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9807 1.8300 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5469 4.1793 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2424 3.9894 -3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6450 5.9772 -3.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1901 6.8687 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5318 6.2733 -3.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9216 7.8959 -3.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c(C)cccc1C
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9502 0.0433 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4435 1.4741 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6402 1.7111 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3546 0.5859 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1157 3.0164 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1772 4.0428 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8011 3.7676 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0951 2.5089 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1547 2.1756 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5935 -0.4112 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5935 -0.5095 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0202 0.0433 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3715 0.7961 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3577 0.5048 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8377 -0.3352 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1393 3.2322 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2155 4.9797 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3009 4.5598 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8591 2.5684 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0881 2.6103 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2627 1.1134 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O
+ OpenBabel08191913483D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9408 0.0781 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2308 1.0353 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9079 0.5788 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7089 1.4772 2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7555 0.7355 2.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4684 -0.5772 2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5028 -0.6739 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6190 -1.9654 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8405 -2.3960 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5625 -1.3527 1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3783 2.8202 2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2484 3.2683 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5540 2.3773 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2017 4.2316 4.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5778 3.4829 3.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9132 5.2985 3.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7504 5.4912 2.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0717 4.5747 1.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4574 6.5227 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6373 6.9485 2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6170 6.9265 3.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7694 6.1179 4.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7232 6.0767 5.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9408 0.0781 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2191 -0.9418 3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6596 -0.7645 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8325 -2.5242 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2281 -3.3512 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9963 3.5116 2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1249 6.9708 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4988 7.2699 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2743 7.5515 4.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0814 5.4645 6.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N[C@@H](C(=O)O)Cc1ccc(cc1)F
+ OpenBabel08191913483D
+
+ 23 23 0 0 1 0 0 0 0 0999 V2000
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+ 0.4446 1.3191 0.0871 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.0754 1.3191 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5821 0.5582 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1129 1.1815 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3997 0.4650 3.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1559 -0.8658 3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6492 -1.5310 2.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3437 -0.8066 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4535 -1.5693 4.6757 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5946 -0.5163 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9546 -0.0659 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8012 1.7916 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4321 2.3273 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4321 0.8466 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3094 2.2327 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8046 0.9533 4.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4867 -2.5878 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9193 -1.3060 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(C(=O)O)CSC(C(Br)Br)(F)F
+ OpenBabel08191913483D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9019 0.0085 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4119 -0.2641 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1081 -0.2641 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7115 1.3527 -0.7958 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1081 1.6884 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6148 0.6125 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9615 -1.1383 1.2329 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9615 0.9760 3.6358 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2219 1.6884 0.8774 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5515 2.8764 1.2785 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5619 -0.7135 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9219 0.0085 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7685 0.4932 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6480 -2.7610 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4648 -0.4626 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4648 -1.0215 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6848 0.6125 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
+ OpenBabel08191913483D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0508 -0.0842 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3408 -1.1087 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7465 -0.8151 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3355 -1.7578 -2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4271 -1.4584 -3.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8207 -0.2597 -3.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9984 -2.4303 -3.9679 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5504 -3.8226 -3.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4575 -4.1148 -2.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8927 -3.1540 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0355 -5.7806 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0076 -5.5083 -2.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6859 -6.5477 -3.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6512 -6.2011 -4.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0977 -4.8120 -4.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1541 -4.5302 -5.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2873 -7.2137 -5.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0508 -0.0842 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0681 0.1981 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3969 -7.5737 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5820 -5.2726 -5.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9996 -8.1668 -4.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 27 1 0 0 0 0
+ 22 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2
+ OpenBabel08191913483D
+
+ 61 65 0 0 1 0 0 0 0 0999 V2000
+ 0.3250 -4.7030 0.6337 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0592 -3.5749 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3353 -1.8372 -1.7488 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9585 -0.7891 -1.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.6126 -1.5890 0.1133 I 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9194 -3.4780 -0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0996 -2.4572 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1071 -2.9089 -3.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8084 -4.1059 -2.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4270 -2.1936 -4.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7288 -1.0046 -4.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9778 0.6295 -3.9426 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0538 -0.2362 -5.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4244 0.8364 -6.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1103 -0.7137 -6.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8098 -1.9001 -6.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4850 -2.6696 -5.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1172 -3.7399 -4.8752 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8039 -2.3439 -7.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1050 -1.6192 -8.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4244 -0.4538 -8.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4250 0.0086 -7.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 36 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1nncc2c1nccc2
+ OpenBabel08191913483D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0718 -0.0664 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5985 0.3604 -1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9415 1.6486 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1723 2.1442 -1.6719 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4817 3.2942 -2.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5931 4.0166 -2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3475 3.5960 -3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0291 2.3733 -2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3202 1.9361 -2.5306 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1486 2.5017 -3.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7324 3.5493 -4.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6280 4.3100 -3.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7151 -1.0553 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8849 4.9455 -3.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1569 2.1503 -3.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2248 3.7801 -5.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5494 5.3628 -3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C
+ OpenBabel08191913483D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9364 0.0242 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2014 1.2211 -0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6387 1.8505 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0269 2.9534 -2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5863 2.8076 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9073 1.6939 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7758 3.5501 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3914 2.2640 2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5815 4.1596 2.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5717 5.0106 2.6079 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7831 6.0030 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9796 6.2044 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8936 5.3313 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0279 5.4779 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9768 4.5971 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9881 4.5130 -1.7544 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2429 6.6030 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4264 -0.8064 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2442 1.2064 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4444 1.3239 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4251 2.3744 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1420 2.3005 2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4491 3.3790 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6089 6.6634 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1689 7.0103 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8936 5.1474 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2078 6.5002 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1835 7.5445 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4886 6.5562 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O
+ OpenBabel08191913483D
+
+ 78 83 0 0 0 0 0 0 0 0999 V2000
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+ 51 78 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=NCC(Cn1cnc2c1ncnc2SC)O
+ OpenBabel08191913483D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ 17 28 1 0 0 0 0
+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
+ OpenBabel08191913483D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
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+ -0.0503 -6.5324 14.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1942 -7.0406 8.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9016 -7.8308 9.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5823 -8.9755 9.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8128 -9.1098 11.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCCC(=O)N1CCN(CC1)C(=O)CCBr
+ OpenBabel08191913483D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+ 2.9805 0.0967 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)c1nc2c(o1)cccc2
+ OpenBabel08191913483D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CCCCC1
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=Nc1ccc(c(c1)[N+](=O)[O-])F
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0343 -0.0012 0.0939 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O
+ OpenBabel08191913483D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CC)CC
+ OpenBabel08191913483D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
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+ 9 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(COC(=O)C(=C)C)C
+ OpenBabel08191913483D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9751 0.0965 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4684 -1.2654 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4440 1.5161 4.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0516 -1.2654 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8007 2.2673 5.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7025 0.4899 4.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7693 3.4324 3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3427 3.6399 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2625 3.9249 4.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4082 -1.0579 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4082 -2.2241 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4082 -0.5142 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 -1.4470 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1850 -0.0710 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7080 0.7600 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4989 -2.2095 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4441 -1.7813 -1.4272 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4220 -1.7813 1.4795 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1703 -3.9589 0.0165 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1
+ OpenBabel08191913483D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+ -0.6867 -1.1076 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4305 -6.0200 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4902 -5.9344 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8672 -4.6977 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9683 -4.6108 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3385 -3.3201 -2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5938 -2.1576 -2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9662 -0.9321 -2.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0388 -0.8706 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7712 -2.0131 -4.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4354 -3.2209 -3.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9527 -0.1599 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4192 -1.6746 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0100 -3.8371 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7382 -5.8477 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1652 -6.9669 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0511 -6.8156 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5349 -5.4871 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4109 -0.0460 -2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3201 0.0679 -4.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6086 -1.9429 -4.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0078 -4.0920 -3.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1
+ OpenBabel08191913483D
+
+ 39 43 0 0 1 0 0 0 0 0999 V2000
+ -0.9769 1.1443 -0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4431 1.1443 -0.5825 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.4905 2.5836 -3.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7851 1.4756 -4.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2927 0.1112 -3.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1724 -2.2862 -4.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6063 -1.0280 -4.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3522 -3.0066 2.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3892 1.9685 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7997 0.2462 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3633 1.5647 -5.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4108 -3.1406 -4.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1891 -0.9174 -5.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O
+ OpenBabel08191913483D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0799 0.0444 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3060 0.0444 0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0160 -0.4065 -1.1036 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2810 -0.8732 -2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7610 -0.8732 -2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2544 -1.7651 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2656 -1.7651 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2710 0.4975 -2.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5741 1.1358 -3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9977 2.3209 -2.9259 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9413 0.3784 -4.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4860 -0.4065 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9927 1.0109 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4044 -0.2419 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8310 -1.2397 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6223 -2.1350 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6223 -2.3930 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6223 -0.7674 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0496 0.1166 -4.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4763 -0.5112 -4.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5564 0.9967 -4.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8427 -1.0343 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8427 -0.7763 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1Nc1ccccc1
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9966 0.0307 0.0951 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3666 0.0307 0.0951 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9797 0.3162 -0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1016 -0.3115 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2098 0.4417 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0320 -0.1684 2.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6518 -1.1589 3.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5113 -1.8200 3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7246 -1.3598 2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4539 -2.0341 1.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0301 -3.1952 2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6668 -4.3789 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1437 -5.2199 2.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2674 -5.1160 4.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1726 -3.9497 4.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8576 -3.0206 3.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4247 1.3982 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0313 0.1983 2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2064 -1.4295 4.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2275 -2.7086 3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8662 -1.6963 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9714 -4.6342 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6948 -5.9938 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6892 -5.9022 4.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0192 -3.7577 5.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2556 -2.1486 4.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)O
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 3.0570 -0.5190 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4330 0.1120 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2240 1.4550 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0790 1.9750 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1750 1.0820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9140 -0.2750 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3700 -0.7730 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2480 -1.3830 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 1.5310 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0609 2.1217 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2410 3.0327 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5427 -1.8289 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6201 2.5144 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1CN(N=O)[C@H](CN1N=O)C
+ OpenBabel08191913483D
+
+ 24 24 0 0 1 0 0 0 0 0999 V2000
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+ 0.6560 -1.1950 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7580 -1.2120 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3994 -2.2346 0.9229 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5949 -2.1472 1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4070 -0.0060 -0.3450 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.6560 1.1950 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8680 0.1030 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9344 -0.1305 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3837 -0.0492 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1061 2.0684 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7246 1.1832 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2934 0.9896 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4041 -0.7528 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9332 0.1488 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)C(=O)Cl
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1O)OCc1ccccc1
+ OpenBabel08191913483D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ 5.9415 0.2224 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5291 4.3603 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2975 2.2302 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O
+ OpenBabel08191913483D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ -1.4534 -1.2013 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5120 -0.1052 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.8050 4.7660 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.5443 2.4596 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.8474 7.4398 0.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4320 3.2931 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2736 5.5327 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9596 3.7528 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8948 1.5973 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.5981 6.9778 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=O)CCc1ccccc1
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.2367 3.1002 2.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9767 2.0105 2.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3246 0.8180 2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6564 4.0188 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0300 2.0581 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8464 -0.0960 2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)nc1c(c2N)cccc1
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9246 -0.0335 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1896 -0.6274 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0332 -0.7380 3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2076 -1.5068 3.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6738 -1.8320 2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9325 -1.3642 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7775 -2.5550 1.9059 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4497 -2.9783 2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9861 -2.6548 4.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8839 -1.9328 4.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4160 -1.6078 5.8460 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7300 -3.1244 5.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8539 -3.8619 5.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3293 -4.1919 3.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6715 -3.7780 2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4146 0.3787 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9446 -0.0335 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5152 0.2769 2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3322 -0.4910 4.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2514 -1.5877 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9379 -1.9366 6.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5695 -1.0533 5.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4052 -2.8970 6.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3951 -4.2027 6.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2208 -4.7769 3.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0464 -4.0360 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
+ OpenBabel08191913483D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9469 -0.0218 0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4569 1.1713 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9636 1.1569 -2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1377 1.1471 -3.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3641 1.1654 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2379 -0.0764 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4981 0.0391 -1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6254 -1.4109 -1.2056 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1678 -1.5444 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9976 -3.4106 -2.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5172 -0.5319 -3.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7362 -0.7813 -4.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8501 -0.1863 -5.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6131 1.1713 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8136 2.0501 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7488 1.1444 -3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9404 -2.0703 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7220 -0.5722 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4311 -2.3156 -4.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8685 0.1675 -4.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8293 -0.1346 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5497 -1.8432 -4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913483D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0408 -0.0754 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5341 0.9294 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1615 -0.5763 -6.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1513 -1.7606 -6.6608 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6820 0.1505 -8.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0073 1.1003 -9.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2776 2.4034 -9.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1626 2.7540 -7.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6841 -1.0520 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6841 0.1938 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1108 -0.0754 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5359 0.9294 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8908 1.9060 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7134 -1.5418 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3493 -2.1636 -4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5472 -0.8657 -8.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0537 0.8398 -10.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5743 3.1354 -9.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4312 3.7430 -7.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 25 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 5 2 0 0 0 0
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+ 5 28 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 29 1 0 0 0 0
+ 19 20 2 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 31 1 0 0 0 0
+ 21 32 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(C(F)(F)F)C(F)(F)F
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0583 -0.0786 -0.0208 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3883 -0.0786 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8949 -0.2779 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4516 0.7102 -2.2118 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2249 -0.2780 -1.4399 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4516 -1.4406 -1.9097 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8949 1.2501 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4516 1.4246 1.7579 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2249 1.2501 0.5162 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4516 2.2383 -0.2558 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7449 -0.8736 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(CBr)(Br)C
+ OpenBabel08191913483D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9553 -0.0777 -0.0443 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7353 -0.0777 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2420 0.9298 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7353 0.5510 2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3886 -1.2367 2.8250 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2020 0.9298 0.9748 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7353 2.3161 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0920 -1.0536 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0919 0.1889 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0920 1.2602 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6653 0.5510 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0919 2.5828 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6653 2.3161 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0920 3.0254 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)N=Nc1ccc(cc1)N
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3070 0.0006 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9420 1.1014 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2900 1.1019 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0073 2.3071 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3903 2.3065 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0830 1.0978 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3846 -0.1124 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0066 -0.1040 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5530 1.0956 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4787 3.2374 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9269 3.2321 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9168 -1.0405 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4747 -1.0322 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0643 1.9781 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0616 0.2115 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 7 22 1 0 0 0 0
+ 8 9 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 15 2 0 0 0 0
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+ 13 14 2 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Nc1ccccc1)CC(=O)C
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9898 0.0950 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2607 0.0950 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9957 -0.1199 -1.2254 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4657 -0.1199 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1452 0.5772 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5243 0.2691 -2.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2113 -0.3224 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4819 -0.9350 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1171 -0.7882 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0207 0.3173 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6535 1.6751 1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1240 1.7543 3.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9197 2.9383 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4857 -0.2691 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6703 1.2845 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0468 0.5338 -3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2813 -0.3223 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9810 -1.5373 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5743 -1.2164 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7622 -0.4491 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0727 0.2843 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9673 3.0182 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3803 2.8947 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5987 3.7913 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 15 1 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2
+ OpenBabel08191913483D
+
+ 34 39 0 0 0 0 0 0 0 0999 V2000
+ -4.0260 1.4300 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6100 0.1730 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8260 -0.9640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4380 -0.8530 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3700 -1.8770 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0750 -1.1600 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3820 0.2720 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8400 0.4250 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6550 1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6290 1.1640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9210 0.7040 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9880 1.6030 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2710 1.1370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5340 -0.2300 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5170 -1.1350 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1810 -0.6860 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1760 -1.5680 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0155 -4.9123 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3817 -5.3682 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5558 -3.3052 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7273 -3.5012 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8052 -2.5461 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6448 2.3029 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6762 0.0828 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2853 -1.9304 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2127 2.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4264 2.2147 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8008 2.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0851 1.8314 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5474 -0.5735 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5958 -6.4165 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7059 -3.9552 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7123 -3.1625 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8202 -2.8848 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 23 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0322 0.0789 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3031 0.0789 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0631 -1.1786 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7026 -1.9227 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7545 -3.2687 -1.6584 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6788 -2.8106 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1882 -1.6919 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8617 -3.5431 0.1928 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.2420 -4.5450 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5391 -3.1063 1.3006 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.0381 1.2950 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3031 2.5111 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7336 3.7311 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0721 4.9042 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9946 4.8405 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 3.6254 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2459 2.5058 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8223 1.3147 2.1293 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8736 -1.6943 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6164 -1.2523 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0581 1.2950 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5856 3.7680 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4011 5.8435 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4697 5.7367 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2634 3.5740 2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-]
+ OpenBabel08191913483D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9486 -0.0711 -0.0481 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3186 -0.0711 -0.0481 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9317 -0.8894 0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0536 0.9100 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7298 2.2501 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5203 3.1576 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6807 2.7298 -2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0241 1.3594 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2069 0.4411 -1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5707 -0.9233 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6947 -1.3545 -2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5243 -0.4590 -2.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1882 0.9077 -2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0268 1.8650 -3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6569 3.2297 -3.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5380 3.6617 -2.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1893 1.4187 -4.2147 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.5508 0.0020 -4.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7361 -0.9223 -3.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1014 -2.2736 -3.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2343 -2.6852 -4.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0356 -1.7774 -4.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7086 -0.4553 -4.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9826 2.3086 -4.8896 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.8479 2.5952 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2416 4.1902 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9546 -1.6238 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9539 -2.3919 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2706 3.9310 -4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2794 4.6994 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4934 -2.9817 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5099 -3.7187 -4.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9197 -2.1214 -5.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3342 0.2326 -5.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 33 1 0 0 0 0
+ 23 34 1 0 0 0 0
+M CHG 4 1 -1 2 1 17 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3550 -0.0270 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0100 1.1940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4010 1.2020 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0870 -0.0090 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3840 -1.1890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0050 -1.1880 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5562 -0.0250 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3048 1.2400 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5750 1.2261 0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5596 2.5645 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4556 2.8331 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8576 4.4233 0.5504 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1057 4.7187 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9225 3.6424 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2705 5.9873 -1.3205 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.4911 6.9126 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2951 6.1356 -2.2179 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.4580 2.1106 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9372 2.1278 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9123 -2.1194 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4636 -2.1109 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0563 -0.9139 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0230 2.1416 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7525 3.6225 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 15 25 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC/C=C/CCl
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9255 -0.0555 0.0371 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7055 -0.0555 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2122 -1.2850 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9943 -2.1909 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5010 -3.4204 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9076 -4.8869 0.0465 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0622 -0.0715 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0622 0.8261 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9537 -1.4381 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2528 -2.0378 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5710 -3.4204 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1443 -3.4044 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9076 0.0374 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4509 -1.2496 -0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4062 -2.3628 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5174 -2.4139 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4141 -3.4553 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2128 -4.4738 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9647 -5.7020 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3214 -6.4022 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1185 -5.6185 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1022 -4.4233 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2087 -3.3670 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8252 -7.6009 -2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9917 -8.1041 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6402 -7.3984 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1292 -6.2106 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9076 0.0374 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5519 -1.4353 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6688 -1.6302 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2547 -3.4862 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1754 -5.3497 -3.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2205 -6.1929 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3750 -3.3238 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3229 -8.1381 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3970 -9.0302 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5435 -7.7890 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6203 -5.6861 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 11 2 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 18 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 15 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 12 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1Br
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.3630 -2.3580 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0350 -1.0110 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4280 -0.9330 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1150 0.2830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3440 1.4720 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9590 1.3970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3250 0.1700 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5890 0.1470 -0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2556 -2.4590 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2395 -2.4449 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1065 -3.1275 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9929 -1.8417 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1845 0.3157 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8291 2.4255 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3781 2.2955 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 14 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 7 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN=N#N
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0274 0.0699 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5541 -1.0711 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0608 -2.3310 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5308 -2.3310 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1662 -1.3929 -0.6245 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7753 -0.4938 -1.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0274 0.0699 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9108 -1.0441 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5159 -1.0711 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7041 -3.1908 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7041 -2.3580 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 3 11 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)N
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0728 -0.0110 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3378 -1.0100 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8077 -1.2295 2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2965 -2.3062 2.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7761 -2.9227 2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4294 -2.5075 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7659 -1.6412 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3036 -4.0566 3.2956 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5628 0.6822 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0928 -0.0110 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5437 -0.5803 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7895 -2.6194 3.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4237 -2.8430 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1436 -1.4952 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8285 -4.3595 4.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1447 -4.5406 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 11 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O
+ OpenBabel08191913483D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0619 -0.0382 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3519 1.1916 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7482 2.2171 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0658 3.4195 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4732 4.4729 -1.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0254 3.5919 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4251 2.5577 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7221 1.3567 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4766 2.7122 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7941 1.7398 2.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2081 3.8420 1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9113 4.9526 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7756 4.8639 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4588 5.8353 -0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6764 6.1172 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3655 7.2332 0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7240 6.1819 1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0320 5.0834 2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2765 3.9181 2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6196 2.7296 3.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9286 1.6653 3.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7890 2.8141 4.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1231 5.1588 3.7033 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0619 -0.0382 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5808 2.0751 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2557 4.3462 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0168 0.5591 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5981 7.1851 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3105 7.0744 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6214 3.6117 5.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6906 2.9994 4.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8782 1.8908 5.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6685 5.9950 3.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 25 1 0 0 0 0
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+ 9 10 2 0 0 0 0
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+ 16 28 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 29 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 22 30 1 0 0 0 0
+ 22 31 1 0 0 0 0
+ 22 32 1 0 0 0 0
+ 23 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1O)c1ccccc1
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0956 0.0291 0.0029 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4656 0.0291 0.0029 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0787 0.9131 0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2006 -1.0306 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3633 -1.6494 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0370 -2.5736 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5658 -2.9117 -2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4202 -2.3198 -2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7562 -1.3744 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6558 -0.8095 -2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3050 -3.2212 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2365 -3.9373 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4993 -4.2266 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6456 -4.1710 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6324 -3.5083 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4520 -3.0796 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7353 -1.4009 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0883 -3.6366 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0495 -2.5975 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3633 -1.0721 -3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3124 -4.2439 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5274 -4.5100 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5367 -4.6205 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5547 -3.3209 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4570 -2.6275 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(Cc1ccc(cc1)[N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0771 0.0636 0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3032 0.0636 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0132 0.7773 -0.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2782 1.5161 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6454 2.9894 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7948 3.3521 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9004 4.7413 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2089 5.6698 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1242 5.2393 -2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8810 3.8985 -2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5850 7.0897 -1.6127 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.5646 7.4394 -0.9634 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8410 8.0224 -2.2861 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.4832 0.7773 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5367 1.1303 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2262 1.4027 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5356 2.6459 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5885 5.0617 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4551 5.9570 -2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0682 3.5840 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8399 1.1960 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8399 -0.2269 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8399 1.3628 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 2 0 0 0 0
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+ 6 17 1 0 0 0 0
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+ 8 9 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N
+ OpenBabel08191913483D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ 6.9127 -1.7092 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9120 1.6818 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8322 3.4467 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1c(O)cccc1Cl
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9620 -0.0736 0.0560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7420 -0.0736 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3921 1.0686 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6915 2.3023 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7824 1.0377 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3848 -0.1607 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7243 -1.3428 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4334 -1.2883 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5571 -2.7770 -0.4398 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6915 2.3102 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2976 -0.1607 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1C(=O)Cl
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0430 0.0894 0.0123 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4130 0.0894 0.0123 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1480 -1.1809 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2273 -1.4077 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6200 -3.4836 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5075 -3.2242 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7580 -2.0927 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4708 -1.8829 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0922 -2.7520 -2.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4937 -0.4201 -1.4631 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4442 -0.7960 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0042 -2.5897 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1409 -4.4158 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O
+ OpenBabel08191913483D
+
+ 54 54 0 0 0 0 0 0 0 0999 V2000
+ 1.0699 -0.0678 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5633 1.0824 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8372 1.8614 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2508 1.4138 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1730 -0.0399 3.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5955 -1.0780 2.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5782 -0.0699 3.8961 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6410 -2.1614 5.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1sc2c(n1)c(Cl)ccc2
+ OpenBabel08191913483D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0541 -0.0837 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3191 -0.9362 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4398 -2.6358 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3256 -1.5354 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8042 -0.5246 -1.5225 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4767 -1.7091 -3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6134 -0.3609 -3.2553 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7083 -2.9082 -3.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7407 -3.8478 -2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5441 0.5078 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0741 -0.0837 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5793 -3.0356 -4.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0874 -4.8925 -3.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0867 -4.6871 -2.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1cc(N)c(cc1N)[N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0690 -0.0723 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9576 -0.4827 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9190 -1.4642 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3702 1.9818 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9629 4.9458 3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0589 4.4359 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3143 -1.1753 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3143 -0.7716 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3143 0.4988 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ 2.9963 -1.0454 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6091 -2.3519 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5274 -3.4286 1.4287 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4340 -2.1153 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0345 -0.9182 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5151 -2.2688 3.0554 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.2363 2.2477 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8781 3.4898 -3.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7621 4.1046 -2.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3854 3.8063 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1439 2.9023 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6745 2.5498 0.8001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8354 -2.6605 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4675 0.0192 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9913 1.1623 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4573 2.0894 -3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1766 3.7329 -4.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1940 4.8058 -3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4757 4.2674 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCn1c(N)nc2c1ccc1c2ncc(n1)C
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9956 0.0228 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4890 1.4032 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5852 2.1678 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0582 0.8752 -2.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6863 3.7230 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1422 5.7198 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8945 5.8349 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6390 -0.6978 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5810 1.4032 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2323 3.8495 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6179 6.2014 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3875 8.4694 -3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8160 10.2766 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7453 10.5591 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6032 10.4416 -2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)NC(=N)N(N=O)CCCCCC
+ OpenBabel08191913483D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9393 0.0694 0.0387 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -0.9727 -1.5411 -3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0885 -1.2960 -5.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.6318 -2.0409 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(C)(C)C)OP(=O)(Cl)C
+ OpenBabel08191913483D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9787 -0.0699 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4720 0.6833 -3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9480 0.6589 -1.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1346 -2.6974 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=O)C(=C1)C(C)(C)C
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ -1.1887 2.2593 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2333 -3.7086 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2218 -3.7138 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8966 -4.7242 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C
+ OpenBabel08191913483D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9092 0.0070 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1-c1ccccc1C2C
+ OpenBabel08191913483D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0984 -0.0093 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2
+ OpenBabel08191913483D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(CCO)C
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ 0.4769 -1.3015 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9836 -2.4590 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9436 -3.5784 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4369 -3.4254 -2.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9102 -2.2011 -3.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9436 -1.1916 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9502 -0.0772 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8336 -1.4092 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5869 -1.0839 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5869 -0.3768 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C\C=C/C(=O)O
+ OpenBabel08191913483D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0640 0.0620 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5573 0.6726 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2248 -0.0609 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5920 -1.4910 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3741 -2.2245 -2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8808 -1.6140 -3.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6114 -2.2992 -4.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1340 0.0620 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8158 1.6793 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5815 0.3689 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2353 -1.9208 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6326 -3.2313 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8711 0.1238 -5.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2
+ OpenBabel08191913483D
+
+ 34 37 0 0 1 0 0 0 0 0999 V2000
+ 0.9725 -0.0954 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Sc1nc2c([nH]1)cccc2
+ OpenBabel08191913483D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9814 0.0420 -0.0888 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3780 -0.4751 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0591 0.3158 2.4732 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1692 -2.8369 4.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7457 -3.3256 6.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3278 -1.0157 6.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0526 0.7963 5.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1
+ OpenBabel08191913483D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][n+]1cccc2c1C1OC1C=C2
+ OpenBabel08191913483D
+
+ 19 21 0 0 0 0 0 0 0 0999 V2000
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+ 2.6213 2.0561 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5536 -2.2560 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0585 -3.5752 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1530 -4.4267 -0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2546 -2.3839 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1
+ OpenBabel08191913483D
+
+ 49 53 0 0 0 0 0 0 0 0999 V2000
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+ 0.5772 0.4549 1.1321 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0442 -0.4301 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3071 -1.6787 2.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7910 -2.1378 3.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C
+ OpenBabel08191913483D
+
+ 41 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9675 0.0565 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4942 0.7881 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9291 2.1022 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9408 4.2104 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCN[N+](C)(C)C
+ OpenBabel08191913483D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
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+ 0.3428 1.0187 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1772 1.0187 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6839 1.2687 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1939 0.2077 -1.5467 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6672 0.4413 -2.8650 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.1772 1.7440 -3.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1772 -0.6197 -3.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5339 0.0705 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5339 1.7910 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7539 1.2687 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5339 -1.5679 -3.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5339 -0.4437 -4.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1072 -0.6197 -3.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4939 -0.5070 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4939 1.2136 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4939 0.6173 -3.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 7 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2
+ OpenBabel08191913483D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0982 0.0180 -0.0061 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.2032 0.7056 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCCC(Br)Br
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0807 0.0250 -0.0536 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0407 0.0250 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=CC(=O)C(=CC1=O)C
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0610 -0.0720 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5543 1.3509 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4509 1.5874 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9307 2.8547 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1789 3.9460 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7043 -0.4691 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8762 0.7774 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7581 5.9789 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3279 5.2609 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C
+ OpenBabel08191913483D
+
+ 34 35 0 0 1 0 0 0 0 0999 V2000
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+ 17 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCCOC(=O)CC(C(=O)OCCBr)O
+ OpenBabel08191913483D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C
+ OpenBabel08191913483D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
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+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCSC(=O)Cl
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccccc1)CC
+ OpenBabel08191913483D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)C1(O)O
+ OpenBabel08191913483D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(C(=O)N)N=O
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ 0.8321 -3.8386 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0254 -5.3284 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5046 -6.1845 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCC(=CC1)c1ccccc1
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 13 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl
+ OpenBabel08191913483D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 1.0911 2.1985 -1.1657 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2287 -0.4981 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2287 -0.4628 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4487 1.4566 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0221 1.9786 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0414 3.5205 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6760 4.4945 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7881 1.9725 3.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3072 4.7404 5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0007 1.2817 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2772 2.7646 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2376 3.1410 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2573 4.0198 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 20 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 18 31 1 0 0 0 0
+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C
+ OpenBabel08191913483D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1930 -1.0560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 1.0350 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4583 -1.7771 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.4077 -3.2015 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4199 -3.6104 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6136 -2.9229 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8333 -1.8119 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7988 -1.4206 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5756 -2.1141 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4584 -1.6667 -1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.1662 -1.1251 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1205 -5.3982 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0135 -2.8049 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0203 2.1048 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6367 1.6772 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 1.6322 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5198 -3.6217 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8686 -2.1153 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2801 -4.4605 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3938 -3.2553 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9456 -0.5837 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7886 -1.6981 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1745 -0.6664 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6181 -2.3176 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.0251 -0.0991 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.6469 -1.1809 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.7768 -1.6059 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6097 -5.7433 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6180 -5.7599 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1270 -5.7613 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 1 25 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 21 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O
+ OpenBabel08191913483D
+
+ 76 80 0 0 0 0 0 0 0 0999 V2000
+ 1.0696 0.0692 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5963 -1.2052 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9393 -2.3638 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6700 -2.2603 -1.3892 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4327 -3.7279 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1561 -4.5558 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2476 -3.8759 -2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5274 -4.5768 -3.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4006 -5.9805 -3.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0014 -6.6414 -2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2814 -5.9224 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7186 -6.7085 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5661 -5.8741 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2556 -4.5230 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3472 -3.8102 2.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6589 -4.7455 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5824 -5.5200 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0856 -7.0607 -0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8689 -5.8813 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6155 -4.8762 -1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8149 -3.7043 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4880 -4.1601 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7243 -3.9528 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5405 -5.2245 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4439 -4.3035 0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3350 -3.0803 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6977 -4.9827 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1281 -8.0558 -2.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6930 -6.7362 -4.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5819 -8.0022 -4.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1157 -6.0193 -5.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2406 -4.6175 -5.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9508 -3.8620 -4.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0659 -2.5964 -4.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6422 -3.9475 -7.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9121 -4.6729 -8.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7858 -6.0475 -8.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3898 -6.7238 -7.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2638 -8.1381 -7.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7130 0.8171 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7130 0.2816 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1396 0.0692 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4485 -3.5073 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3416 -2.8101 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1161 -7.5887 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0120 -6.3814 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4719 -5.7200 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2344 -5.2380 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8906 -2.1346 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0707 -8.5733 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7416 -2.8821 -7.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2191 -4.1619 -9.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9952 -6.5949 -9.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4607 -8.6454 -7.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 40 41 1 0 0 0 0
+ 41 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 46 47 0 0 1 0 0 0 0 0999 V2000
+ 0.9514 0.0764 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4781 -0.4000 1.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8211 -1.7064 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1517 -2.4658 2.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3621 -3.5568 3.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5739 -4.0596 2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4699 -3.2908 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0346 -1.3900 0.8050 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6354 0.4253 -0.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.9789 0.4906 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5138 -4.1732 4.1075 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.6473 -3.7395 4.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0636 -5.2324 4.8507 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5947 1.0724 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5947 -0.5605 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0214 0.0764 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1970 -2.2473 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3340 2.0435 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6887 4.2830 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3350 3.2514 2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1684 0.9124 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0041 0.2620 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7066 -1.3906 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7542 -1.5347 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2344 -2.3966 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1719 -2.2434 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 26 28 1 0 0 0 0
+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0503 0.0569 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5770 0.7989 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1104 1.9428 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5772 3.1165 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6383 3.1405 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1090 1.9034 2.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 0.7417 1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0567 1.8635 3.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2653 0.4467 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(CC(=O)C)COC(=O)C
+ OpenBabel08191913483D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+ 2.1624 -0.1437 -2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2635 2.4641 -2.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3674 -0.0816 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1105 -0.1342 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7241 -0.9297 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7241 -0.1308 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6477 3.6972 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6477 4.4961 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)/C(=C\C(=O)O)/Br
+ OpenBabel08191913483D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9057 -0.0259 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4323 1.3108 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1563 3.1881 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2297 6.4404 3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0509 7.3523 3.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6352 5.4059 2.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5490 -0.5793 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9757 -0.0259 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2091 3.0685 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1927 5.2056 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5185 3.4333 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7015 1.4914 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4923 7.2365 4.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5670 5.3950 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC[C@H](O[C@@H](CCl)C)C
+ OpenBabel08191913483D
+
+ 21 20 0 0 1 0 0 0 0 0999 V2000
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+ 2.7968 1.9242 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913483D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1469 -4.9980 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3888 -6.8092 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2744 -1.6249 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4321 -5.7942 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2875 -5.8526 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3779 -7.4411 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccc(cc1)C
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9375 0.0417 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCc1ccco1
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9343 0.0753 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4277 -0.3539 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3030 0.4310 2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7726 -2.0329 3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6540 -3.0175 3.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0214 0.7457 3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9040 1.8358 5.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9561 -0.0878 7.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C
+ OpenBabel08191913483D
+
+ 58 58 0 0 0 0 0 0 0 0999 V2000
+ 1.0961 -0.0116 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNS(=O)(=O)c1ccc(cc1)N
+ OpenBabel08191913483D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0627 0.0729 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5727 1.4142 -0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1873 1.4142 -0.3763 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6975 1.0305 1.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7906 0.2164 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4451 -1.1195 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7117 -2.0605 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3583 -1.7061 -3.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6988 -0.3608 -3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4130 0.5932 -2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6338 -2.6362 -4.4727 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7060 -0.6352 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9127 2.0892 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9760 -1.4104 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4208 -3.0779 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1852 -0.0692 -4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6693 1.6182 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0954 -2.3649 -5.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3808 -3.6113 -4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2cccc(c2nc2c1ccc1c2cccc1)C
+ OpenBabel08191913483D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0027 0.0998 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4960 -0.2470 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9652 -2.5430 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9834 -3.8478 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5823 -4.1619 -2.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1588 -3.1946 -3.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1152 -1.8522 -3.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2962 -0.8905 -3.9913 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3275 0.3646 -3.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0864 0.7028 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3857 3.0930 -2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8029 2.7723 -4.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7770 1.4409 -4.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1794 1.1539 -5.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5967 2.1717 -6.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6232 3.4825 -6.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2321 3.7895 -4.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2659 -3.5659 -4.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1639 0.1449 -6.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9027 1.9495 -7.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9511 4.2627 -6.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2558 4.8041 -4.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2860 -3.2812 -5.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1664 -4.6226 -5.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1ccccc1N
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9423 -0.0740 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4356 0.9783 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3246 -0.9355 -4.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9245 -0.6671 -2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5195 -1.6633 -1.9706 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5856 -1.0375 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5856 0.1486 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6344 0.9783 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7923 1.9417 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3559 2.6952 -2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0978 2.1815 -5.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0880 -0.1502 -5.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2914 -1.9405 -4.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2213 -1.4547 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5113 -2.6257 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1
+ OpenBabel08191913483D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ -0.6905 -0.6681 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913483D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ -4.6720 0.1220 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2820 -1.2640 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0280 -1.5460 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0050 -0.4860 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4110 0.8530 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8830 1.1720 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4880 1.8740 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1190 1.5900 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3060 0.2420 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6360 -0.8090 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1860 -2.1470 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1360 -2.4370 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1030 -1.4050 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6790 -0.0570 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1710 2.3350 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8500 2.6220 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9840 0.6750 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4720 -1.6810 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4546 0.2310 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7176 0.2647 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0248 -2.0330 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7616 -2.5370 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0523 2.1351 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2066 1.1739 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8200 2.8912 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0459 0.0883 -0.0100 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 4.4208 -0.9881 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2823 -3.6025 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4280 -8.7531 -4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4749 -9.9879 -3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=C)CCC=C(C)C
+ OpenBabel08191913483D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9614 -0.0278 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2812 -0.9005 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2388 -0.9005 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9190 -1.7731 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9988 0.0746 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6316 -0.1688 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1372 0.0370 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6715 1.8428 3.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4264 0.6586 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0314 -0.0278 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8162 -1.5869 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9890 -1.7731 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3840 -2.4595 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7403 1.0771 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0508 -0.0702 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1666 0.5176 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8901 -1.1713 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5581 -0.5655 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0691 2.1953 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2867 2.3877 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2867 1.2139 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1365 2.5292 4.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(cc(c1)C)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 1.0350 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0171 -3.2049 -0.0084 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.0844 -3.8085 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6124 1.6888 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1109 -1.6057 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1132 -1.5749 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0203 2.1048 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6367 1.6772 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 1.6322 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ 0.3750 -0.8966 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1322 -1.8400 2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0244 -2.4879 2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4917 -2.3344 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7898 -1.5364 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2283 -1.3821 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3445 -1.9671 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7266 -1.7552 -2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8789 -2.3579 -3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6586 -3.1772 -2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2925 -3.3913 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1379 -2.7914 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7270 -3.0106 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4037 -3.7457 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7327 -3.3049 3.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1353 -1.1292 -3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1709 -2.1940 -4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5435 -3.6369 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8898 -4.0181 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3953 -3.4129 4.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCOC(=O)c1cc(O)c(c(c1)O)O
+ OpenBabel08191913483D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9780 -0.0625 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4714 -0.7772 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9780 -0.0588 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6280 5.4479 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1856 4.1383 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1233 5.9776 -0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0248 7.4923 1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6214 0.9463 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5986 -0.7772 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8280 -1.7860 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4001 7.3872 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2470 3.5520 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4479 6.9233 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0047 8.0823 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc2c(c1)cccc2)CCCl
+ OpenBabel08191913483D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9946 -0.0460 0.0886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3350 0.9607 3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O
+ OpenBabel08191913483D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 0.4794 1.2510 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4500 0.6011 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7556 1.1437 0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1045 2.2456 2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5699 2.7539 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8010 3.3880 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7498 2.7625 0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4343 3.5809 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0041 4.8055 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7322 5.4552 2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9235 4.9037 3.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3384 3.6578 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6137 2.9974 3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6933 5.6467 4.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0052 1.3677 0.8076 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7966 0.8460 1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4844 -0.4551 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7238 2.1308 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6020 0.3706 2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8720 2.6761 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7372 4.4361 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1390 3.2416 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8845 5.2459 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1604 6.4111 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4619 3.2102 5.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1870 2.0401 3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5234 5.0527 5.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0541 5.8466 5.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C=Nc1ccc(c(c1)N=C=O)C
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9304 -0.0405 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2013 -0.0405 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2520 -0.5695 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C)C#N
+ OpenBabel08191913483D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cccc(c1)/C=C/c1ccc(cc1)N
+ OpenBabel08191913483D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(N=O)CC
+ OpenBabel08191913483D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2c(c1)nc(n2C)N
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cccc(c1C)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
+ OpenBabel08191913483D
+
+ 50 49 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cnc2c1nc(O)nc2N
+ OpenBabel08191913483D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ 0.9653 0.4392 2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9653 0.4392 2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9653 0.4392 2.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9319 0.0442 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8153 1.9070 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6114 0.9154 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 12 1 0 0 0 0
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+ 15 17 2 0 0 0 0
+ 16 30 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ncnc2c1cccc2
+ OpenBabel08191913483D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0240 -0.0913 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3140 -0.6527 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6505 -1.8214 -1.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0770 -2.3804 -2.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1775 -1.8167 -3.0757 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5843 -0.6557 -2.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8348 -0.0195 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2490 1.1868 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4371 1.6475 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3010 0.9197 -2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7351 -0.0184 -3.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0240 -0.0913 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2332 -3.3221 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5886 1.7596 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7424 2.5959 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3601 1.0575 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1639 -0.2231 -4.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 9 15 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC(=C(Cl)Cl)C(Cl)Cl
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0518 0.0853 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3227 0.0853 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0827 -0.3879 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4431 -0.3879 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3331 -0.9421 2.6607 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3331 0.1663 -0.2162 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3227 -0.8612 2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2993 0.4611 3.0611 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2993 -2.2513 2.0161 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8577 0.4185 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0180 -1.1536 3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1ccc2c(c1)OCO2
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9638 0.0124 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4571 0.4456 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2735 -0.3374 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8002 1.7251 -1.7852 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3269 2.1297 -3.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8335 1.1633 -4.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5568 -0.1808 -3.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7975 -1.1266 -4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3231 -0.6548 -6.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6197 0.6786 -6.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3815 1.6239 -5.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1259 0.8693 -7.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2459 -0.4329 -8.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6035 -1.3630 -7.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6072 -0.9729 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6072 0.6927 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0338 0.0124 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7431 2.1297 -3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6835 3.1150 -3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1617 -0.4964 -2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5788 -2.1650 -4.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6024 2.6586 -5.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7871 -0.4606 -9.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2792 -0.6885 -8.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 16 1 0 0 0 0
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+ 11 22 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl
+ OpenBabel08191913483D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0718 -0.0171 -0.0675 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8518 -0.0171 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3584 -0.7462 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1405 -0.0942 -2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6472 -0.8232 -3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3779 -0.2141 -4.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3042 -2.1849 -3.6481 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5706 1.6128 -1.9390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9912 -2.2038 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2606 -2.8129 -0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4646 -2.8849 -2.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4451 1.6610 -0.0845 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2084 -0.5127 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6375 -2.6646 -4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2230 -3.8438 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9706 -0.0419 0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4972 1.2906 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0039 2.1241 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7612 3.4620 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0630 4.2734 2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7871 5.5791 2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6301 3.7083 3.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8690 2.3105 3.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5411 1.5580 2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4524 1.6861 4.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6505 0.5049 4.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7760 2.5446 5.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4883 3.9269 5.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9202 4.5422 4.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6894 5.7643 4.4843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7725 4.6911 6.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4977 5.9938 6.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3509 4.0784 7.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6259 2.7410 7.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3368 1.9643 6.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9706 -0.0419 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8539 1.7079 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5728 1.2906 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3294 3.8976 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3866 5.9322 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7072 0.5012 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0823 6.4878 6.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5823 4.6639 8.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0708 2.2912 8.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5456 0.9150 6.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 28 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 29 1 0 0 0 0
+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)cns2
+ OpenBabel08191913483D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0685 0.0133 -0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3335 -0.3744 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7429 0.1380 2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0287 -0.1489 3.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1055 -0.9628 3.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5099 -1.4812 2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7789 -1.1809 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6422 -2.2340 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9408 -2.1882 3.7991 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0673 -1.4555 4.4255 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5585 0.2823 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0885 0.0133 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6145 0.7561 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3413 0.2495 4.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0808 -1.5763 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2009 -2.7662 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 16 1 0 0 0 0
+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9343 -0.0739 0.0151 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3043 -0.0739 0.0151 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9174 0.9035 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0393 -1.2456 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0821 -1.6973 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9100 -2.6542 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5708 -3.3448 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4902 -2.8868 -2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7094 -1.8682 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3404 -4.5822 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3564 -5.6196 -0.9648 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0272 -6.8080 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6689 -6.8772 -2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6122 -5.7676 -3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9502 -4.6570 -3.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2700 -5.8071 -4.7502 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2177 -8.1003 -2.6668 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9502 -8.7459 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2362 -7.9848 -0.7337 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2466 -1.3537 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8782 -2.8305 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2491 -3.3280 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8274 -1.5741 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9073 -3.8546 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7690 -6.6462 -5.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2273 -4.9955 -5.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2655 -9.7450 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 25 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 27 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Sc1nc2c(s1)cccc2
+ OpenBabel08191913483D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9674 -0.0879 0.0349 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3641 -1.2217 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1937 -0.9080 2.4618 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3083 -2.0268 3.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2272 -3.0793 2.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6217 -2.5203 1.2580 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2367 -4.3885 2.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2588 -4.6098 4.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7742 -3.6011 4.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8051 -2.3264 4.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3274 -0.0879 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6327 -5.1986 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2453 -5.6029 4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1655 -3.8216 5.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2088 -1.5499 5.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCC[C@](C#N)(CBr)Br
+ OpenBabel08191913483D
+
+ 16 15 0 0 1 0 0 0 0 0999 V2000
+ 3.9787 -0.4731 1.4181 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7640 0.7649 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5051 2.2573 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3701 2.8284 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8634 2.1633 -1.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3701 0.7314 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4411 0.0664 -1.2822 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3701 2.9300 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7168 2.0723 -4.0438 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9034 2.1633 -1.1963 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4733 2.4219 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7458 2.7412 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1879 3.8790 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4019 2.6638 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0134 3.9380 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 7 3 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-]
+ OpenBabel08191913483D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0363 -0.0189 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 1.2610 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1844 6.0800 1.9239 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3858 3.5028 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4045 4.4417 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1870 1.3199 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7621 7.3648 2.9696 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6797 -0.7574 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0789 3.2672 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0631 5.5411 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4833 3.0466 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7019 4.6558 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2291 0.8779 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4349 1.9732 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9263 0.5501 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC
+ OpenBabel08191913483D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9368 0.0447 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4634 -0.0151 -1.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0401 1.3597 -2.1519 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0691 0.3301 -3.7454 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3854 2.2369 -1.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3804 1.6197 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9770 0.8942 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9165 0.3507 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2606 0.5142 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6935 1.2252 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7130 1.7687 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1581 1.3597 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2595 -0.0830 1.6746 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.8972 -0.7148 2.6610 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5953 0.0664 1.4094 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 2.4133 2.2988 -4.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5801 -0.8056 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5801 0.9400 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0068 0.0447 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0654 0.7583 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6098 -0.1894 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0155 2.3160 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4212 2.3963 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3713 0.9051 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7257 0.8738 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2455 1.7358 -3.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8247 1.6833 -4.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7700 3.1491 -4.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 19 1 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+CCOc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0669 0.0045 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5602 1.2807 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0336 2.4043 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4297 2.6220 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9416 3.8946 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2747 4.0500 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1050 3.0517 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5458 1.8091 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2197 1.6020 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5526 3.2651 -0.9286 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.0191 4.3941 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3805 2.2026 -1.1785 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7102 -0.0473 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7103 -0.8421 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1369 0.0045 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5098 1.2807 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9169 1.3325 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3798 4.6882 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6353 5.0456 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1495 0.9860 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8200 0.6097 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 12 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1
+ OpenBabel08191913483D
+
+ 60 61 0 0 1 0 0 0 0 0999 V2000
+ -2.4231 2.0358 -11.1486 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8811 2.5641 -9.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3078 2.1071 -9.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3561 0.5881 -9.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4513 0.0724 -8.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9249 0.6186 -7.1265 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -5.3516 0.1616 -6.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6184 -0.5425 -5.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4227 0.5341 -7.8045 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3565 0.4704 -9.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1373 1.6917 -9.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3677 1.6487 -8.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7927 1.0539 -7.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -8.6729 -0.0795 -6.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.1738 -1.3836 -6.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0500 0.1198 -6.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5400 0.6440 -4.7728 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.0333 -0.2339 -3.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7795 -0.4224 -3.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9087 -0.8314 -2.6951 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0600 0.6440 -4.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5666 1.1860 -3.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0600 2.6059 -3.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9342 2.8314 -2.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7397 4.1892 -2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3148 5.2084 -2.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3794 4.9123 -3.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7118 3.6090 -3.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4555 1.0165 -11.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0302 2.3819 -11.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2442 2.2010 -9.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6412 2.4916 -8.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9447 2.4701 -10.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3603 0.2664 -9.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0227 0.2036 -10.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4853 -0.9969 -8.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4470 0.3941 -8.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8910 1.6879 -7.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7393 -0.4405 -9.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3457 0.5242 -9.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5733 2.5975 -9.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4432 1.6349 -10.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8179 2.6083 -8.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1408 1.0253 -9.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7425 1.7794 -6.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7989 -2.1115 -6.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0824 -0.8995 -6.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1833 1.6435 -4.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5387 -1.4005 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4166 1.2620 -5.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4166 -0.3555 -4.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6366 1.1860 -3.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2100 0.5680 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2718 2.0496 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0809 4.4052 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9664 6.2121 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9620 5.7068 -3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5030 3.4006 -4.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 28 29 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 3.2350 -0.0160 0.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5030 0.1460 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7590 -1.0050 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6290 -0.9900 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3780 -2.1160 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2410 0.3220 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4880 1.4490 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8960 1.4160 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7218 2.6921 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6238 3.6227 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3422 4.7721 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1997 5.9061 2.2904 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2792 5.0770 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3775 4.1257 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6211 2.9828 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7975 1.9039 -2.4200 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0059 6.2175 -0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9610 0.3990 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2652 -1.9473 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9251 -3.0299 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3958 -2.0514 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9812 2.3985 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9566 3.4275 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0674 4.2903 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6630 6.4097 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8969 6.8855 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 25 1 0 0 0 0
+ 17 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(C(=O)NC1CCCCC1)N=O
+ OpenBabel08191913483D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0662 0.0329 -0.0673 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8462 0.0329 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3529 -0.4885 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8629 0.3774 -2.4843 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8182 1.0755 -3.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3945 1.8241 -4.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2634 0.9077 -3.1470 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7534 0.0418 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1964 -1.3758 -2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5989 -2.0315 -3.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1126 -2.0633 -3.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6765 -0.6540 -3.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2760 0.0196 -2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4668 0.5395 -2.6870 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2029 1.0301 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2029 -0.5974 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4229 -0.4885 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9962 -1.4858 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9262 1.3920 -3.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4479 0.4092 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5960 -1.9556 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1287 -1.3365 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1842 -1.4577 -4.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2263 -3.0344 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3505 -2.4759 -4.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5423 -2.6666 -2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2810 -0.0793 -4.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7440 -0.7014 -3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6231 1.0314 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7163 -0.5161 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 15 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913483D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0084 2.4580 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2793 2.4596 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0127 3.7335 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0902 3.8795 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8934 5.0112 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5108 6.0404 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3993 5.8553 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6368 4.7185 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2405 7.3164 0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4312 7.4721 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7797 8.4366 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2964 3.1981 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8794 5.0349 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1194 6.6065 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7318 4.6260 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2694 8.2651 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2774 7.7041 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6135 6.5605 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7834 8.7053 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7914 8.1443 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4287 9.2757 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9438 -0.0810 -0.0168 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3138 -0.0810 -0.0168 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0488 -1.2767 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5898 -2.5705 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5172 -2.6406 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0980 -3.8516 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7223 -5.0258 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7685 -4.9931 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2234 -3.7654 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3436 -3.7071 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7762 -2.4550 1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1246 -1.2191 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5860 0.0200 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6227 0.0776 2.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2934 -1.1391 3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8539 -2.3925 2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4902 -3.5823 3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0332 -4.8229 2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9942 -4.8785 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5611 -3.4994 3.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9802 -2.2696 4.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2392 -4.7238 4.4179 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.8672 -5.8170 4.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0286 -1.7449 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2786 -3.8998 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3779 -5.9660 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2404 -5.9033 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1083 0.9255 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 1.0272 3.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5104 -5.7277 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6648 -5.8283 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8022 -2.2207 5.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7016 -0.1585 4.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 2 0 0 0 0
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+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+M CHG 4 1 -1 2 1 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0276 0.0934 0.0227 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3976 0.0934 0.0227 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1326 -0.4224 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5165 -2.1258 2.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6576 -1.4429 3.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0333 -0.2406 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2558 0.2588 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.6039 -0.8442 6.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0511 0.7703 4.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0594 1.1412 5.7893 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 10.3067 2.1814 5.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8883 -2.1387 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5315 1.1746 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3009 -2.4988 6.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2484 -1.1661 6.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2698 1.6781 3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 20 1 0 0 0 0
+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3
+ OpenBabel08191913483D
+
+ 37 42 0 0 1 0 0 0 0 0999 V2000
+ -0.7105 1.5000 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5226 1.1828 -0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.3357 2.4862 -0.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.2903 3.3776 -1.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5425 2.5486 -1.6367 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.7937 1.3214 -2.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7515 0.4465 -2.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3616 0.7638 -2.1952 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.4670 -0.3860 -2.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9681 -0.6813 -3.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2257 -0.9375 -4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2709 -0.0630 -3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6547 -0.3441 -4.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7076 -0.5111 -3.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5284 -0.6737 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0518 1.0692 -2.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6035 -0.8263 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8178 -0.8259 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0366 -0.6766 -3.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0236 -0.5210 -3.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1923 -0.3648 -5.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0672 -0.6956 -6.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8223 -0.4284 -5.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0263 2.4449 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8793 0.3588 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1731 2.6475 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5840 2.7747 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0940 1.5479 -2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6129 -0.7823 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1618 -1.3560 -3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3933 -1.8104 -4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4807 -0.9523 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6548 -0.9507 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0385 -0.6820 -3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1102 -0.0181 -5.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1806 -1.1367 -7.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9883 -0.2893 -6.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ -2.6780 -1.4650 0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6440 -0.5060 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9780 0.8620 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9800 1.8260 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3790 1.4730 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6930 0.1150 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3030 -0.8690 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3570 -0.4040 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4674 2.5335 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6091 3.4658 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6214 4.4148 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5434 4.4565 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3980 3.5571 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3614 2.6159 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1676 1.5825 -2.5186 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5131 5.4835 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4502 -2.4584 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6525 -1.1641 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0051 1.1582 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2511 2.8602 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0307 -1.9032 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9218 3.4436 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7024 5.1175 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0799 3.5838 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1332 5.5815 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5931 6.1270 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C
+ OpenBabel08191913483D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9508 0.0320 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2408 1.1844 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2792 1.1844 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7861 0.9517 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7891 0.0687 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6137 -0.8037 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1390 -2.1509 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0883 -2.1825 2.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7890 2.5341 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7596 3.1296 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1599 3.4331 2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1647 4.0403 3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5820 -3.4917 3.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9820 -4.1908 3.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O
+ OpenBabel08191913483D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
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+ -0.3917 7.0017 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 27 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@@H](C(=O)O)CC
+ OpenBabel08191913483D
+
+ 26 25 0 0 1 0 0 0 0 0999 V2000
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+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C
+ OpenBabel08191913483D
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC
+ OpenBabel08191913483D
+
+ 68 67 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 18 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccc(cc1)C=O
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O
+ OpenBabel08191913483D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC1=CC(=O)C(C1=O)(Cl)Cl
+ OpenBabel08191913483D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O
+ OpenBabel08191913483D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=Nc1nc2c(n1C)cccc2
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C
+ OpenBabel08191913483D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ -0.0845 0.0013 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6956 2.0837 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6965 -3.3780 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1
+ OpenBabel08191913483D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 1.0345 0.0684 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5278 -1.3127 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0325 -2.8065 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9002 -2.9198 3.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2764 -6.8401 3.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4174 -5.9826 5.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3646 -7.7276 5.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(CC(=O)O)(CC(=O)O)O
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ -2.7457 -1.3835 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3190 -2.3875 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3190 1.2222 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6423 -1.5700 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+ 2.1814 0.0374 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)/C=C/C1C(=CCCC1(C)C)C
+ OpenBabel08191913483D
+
+ 37 37 0 0 0 0 0 0 0 0999 V2000
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+ 15 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)NNc1ccccc1
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8131 0.4658 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6658 2.5827 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.4891 2.7854 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6292 1.0995 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1
+ OpenBabel08191913483D
+
+ 61 63 0 0 0 0 0 0 0 0999 V2000
+ 1.0671 0.0732 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCN(CCC)CCC
+ OpenBabel08191913483D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC(=O)C(=C(Cl)Cl)C1
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)C(C)C
+ OpenBabel08191913483D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCC(=O)OCC=C
+ OpenBabel08191913483D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc(c1)C(F)(F)F
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6767 2.6118 -1.0434 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6469 2.5892 1.1281 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.0004 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1NC(=O)C)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0518 -0.0569 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2777 5.0594 3.0592 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC2([C@H]3[C@]1(C)CC[C@@H](C3)Br)S(=O)(=O)CCS2(=O)=O)C)C
+ OpenBabel08191913483D
+
+ 85 89 0 0 1 0 0 0 0 0999 V2000
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+ 36 85 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNS(=O)(=O)c1ccc(cc1)NC(=O)C
+ OpenBabel08191913483D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9267 0.0069 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4367 1.3357 0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3233 1.3357 0.3260 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8335 0.2891 1.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8335 2.7192 0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9267 0.9374 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3975 1.9443 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0378 1.4728 -3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9096 0.2505 -3.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3747 -0.6837 -2.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8477 -0.3193 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3199 -0.0875 -5.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8907 0.9483 -6.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2455 0.6561 -7.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0567 2.3690 -5.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5700 -0.2286 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5700 -0.7249 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9967 0.0069 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7767 1.5602 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2870 2.9843 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6698 2.1541 -3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3663 -1.7133 -3.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3695 -1.0549 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2085 -1.0408 -5.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7018 2.3660 -4.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1008 2.7621 -5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4845 2.9788 -6.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O
+ OpenBabel08191913483D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
+ 1.0585 -0.0274 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5852 -0.8998 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0919 -2.3081 0.8266 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 0.8485 -4.5553 1.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.0448 -4.5494 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6005 -6.0136 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4848 -0.8998 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1273 -4.9074 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4235 -3.0428 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1417 -5.2611 4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3461 -7.1310 6.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2814 -5.6792 5.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5658 -5.5684 6.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1
+ OpenBabel08191913483D
+
+ 40 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9183 -0.0208 0.0538 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2883 -0.0208 0.0538 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.2389 -2.2815 2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7390 -3.5684 3.4368 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.2135 -1.6813 3.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7165 -0.3913 3.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5518 1.3366 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9330 1.9414 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3422 3.3014 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 7 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(c1ccncc1)C
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0542 -0.0484 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2804 -0.0484 0.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9904 -0.6517 1.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2554 -1.2762 2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1572 -2.1184 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4611 -2.5866 3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7834 -2.2481 4.4135 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8217 -1.4251 4.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5843 -0.9329 3.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4604 -0.6517 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8580 -2.3984 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3673 -3.2448 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0734 -1.1333 5.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4196 -0.2944 3.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8170 -1.1655 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8170 0.3571 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8170 -1.1465 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 10 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC
+ OpenBabel08191913483D
+
+ 47 50 0 0 1 0 0 0 0 0999 V2000
+ 1.0344 -0.0249 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0297 3.0823 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3211 4.2348 2.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.6384 5.4156 1.9694 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.1577 1.5263 0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0238 5.7668 3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0559 6.9016 3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3163 6.4153 3.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2618 7.5205 3.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2291 5.3757 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1447 5.1455 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2913 8.0422 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9529 8.1916 3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)O/N=C\C(SC)(C)C
+ OpenBabel08191913483D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9555 -0.0895 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4655 1.1041 0.7022 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3796 2.0784 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8033 3.1105 0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7227 1.8665 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5103 2.7745 -2.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8281 2.5782 -3.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3215 1.3439 -4.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7292 0.3640 -4.5896 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7348 -0.1419 -3.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4770 1.7688 -5.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4770 0.5076 -3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5988 -0.0801 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5988 -0.9679 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0255 -0.0895 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4433 3.2873 -3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1403 -0.7307 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0915 0.7269 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5670 -0.7212 -3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3552 2.3480 -4.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1203 0.8999 -5.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0715 2.3575 -5.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3552 1.0868 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0715 0.2085 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1204 -0.3613 -3.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1snc2c1cccc2
+ OpenBabel08191913483D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9358 0.0764 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4292 1.4914 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3015 1.7508 -1.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7344 1.5288 1.8524 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3965 2.6394 3.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4026 3.4083 3.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4733 3.6022 5.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4617 2.3307 5.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5792 -0.5600 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5792 -0.2833 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4443 3.5092 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3997 3.8338 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2849 4.1811 5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5082 3.2654 6.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2415 1.9241 5.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C
+ OpenBabel08191913483D
+
+ 66 72 0 0 0 0 0 0 0 0999 V2000
+ 0.9351 -0.0553 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2651 -0.6652 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7321 0.8983 -3.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.0248 2.0313 -3.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.0080 0.8091 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7718 2.1304 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8877 2.6658 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6218 -1.6738 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2444 3.1881 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 36 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0847 -0.0310 0.0432 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4547 -0.0310 0.0432 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0678 0.8411 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1897 -1.0765 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4887 -1.0155 1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5735 -2.7058 2.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6234 -3.2515 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8948 -2.4326 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6274 -3.0808 -0.3338 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3288 -5.0069 1.5763 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4880 -3.4079 3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3264 -2.7351 4.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3997 -4.9146 3.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4151 -5.1779 3.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6083 -5.3978 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1137 -5.2289 4.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 16 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O
+ OpenBabel08191913483D
+
+176182 0 0 0 0 0 0 0 0999 V2000
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+> <Mutagenicity>
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+
+$$$$
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ -3.1955 -4.1060 4.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4922 -1.3085 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7278 -3.3614 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8409 -1.3384 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6876 -0.7571 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8039 -0.8368 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7474 -2.9200 4.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6443 -5.0204 4.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc2c(c1)nc(n2C)N
+ OpenBabel08191913483D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9005 -0.0014 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1615 -0.0014 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3448 1.1848 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6953 1.2430 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4395 0.0616 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7514 -1.1841 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3408 -1.1803 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6905 -2.1290 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8796 -1.5446 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7494 -0.2336 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8506 0.7401 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1643 -2.2591 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7982 -2.1025 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4480 0.5986 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4559 0.5984 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4496 1.7321 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1807 -3.2790 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0393 -1.7350 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C1OC1)NCc1ccccc1
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0183 -0.0708 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2892 -0.0708 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0492 -1.3301 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0707 -2.7465 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0269 -1.6828 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6564 3.4889 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9334 -1.0815 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0750 -1.7503 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0442 1.1471 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5477 2.6473 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2372 2.1779 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9973 2.2359 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4756 4.1895 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8879 6.4173 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6138 6.7957 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cncn1C
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0469 0.0135 -0.0873 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4169 0.0135 -0.0873 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0299 -0.2899 0.9303 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1519 0.3771 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2603 -0.2515 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6639 0.4454 -2.8833 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8101 1.4572 -3.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8871 1.4335 -2.1338 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7957 2.4081 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7279 -1.1181 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8603 2.1613 -3.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8556 1.8974 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9171 2.9079 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8226 3.1262 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=S1(=O)OCCCO1
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9699 0.0921 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5004 0.0921 -0.0246 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0049 0.4337 1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0126 -1.2908 -0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5824 -1.5829 -1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0698 -0.6689 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5599 0.7392 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0132 1.1338 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5155 -1.5014 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9227 -2.5647 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7215 -0.9663 -3.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1398 -0.6714 -2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4913 0.7551 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9582 1.4321 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)Cc1ccc(cc1)Cl
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9146 -0.0444 0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2046 1.1449 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8400 2.2094 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3154 1.1449 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8221 0.7674 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2797 1.7452 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6849 1.3916 -3.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6311 0.0595 -3.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1400 -0.9254 -2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7461 -0.5560 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1554 -0.3734 -5.1748 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9146 -0.0444 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6721 0.4350 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6721 2.1206 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3202 2.7679 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0320 2.1361 -3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0654 -1.9416 -3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3829 -1.2990 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc(c1)N(C)C
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8591 2.5035 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3286 2.5412 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0919 3.7572 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9463 0.0738 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6824 3.0504 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6620 3.0587 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7109 1.5418 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4857 3.7940 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4653 3.8023 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7661 4.5881 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1c2ccccc2cc2c1cccc2
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9386 -0.0372 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2036 -1.2101 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7885 -1.6705 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1520 -1.0205 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1696 -1.5180 -2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8675 -2.6648 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5721 -3.3348 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5258 -2.8744 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2074 -3.5096 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2164 -3.0490 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5187 -1.8457 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6052 -1.3730 2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8862 -2.0807 3.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1630 -3.2173 4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1493 -3.6985 3.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4286 0.7766 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9586 -0.0372 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6301 -0.1412 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4427 -1.0172 -3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6561 -3.0258 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1295 -4.2066 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7455 -4.3866 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6750 -1.7462 4.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3770 -4.5773 3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0789 0.0584 0.0190 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4489 0.0584 0.0190 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0620 -0.5788 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1839 0.8223 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1975 0.2620 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8898 1.1940 -2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4371 2.3939 -2.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3898 2.8632 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1638 3.3649 -4.2267 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1678 5.1723 -4.3887 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4354 -0.7810 -1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8468 0.9067 -2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0670 3.8758 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 13 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1cccc(c1N)CC
+ OpenBabel08191913483D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0645 -0.0638 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5578 0.7271 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0645 2.1575 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1709 3.2034 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6267 4.5183 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9807 4.7824 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8611 3.7350 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2981 1.3851 0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4469 4.8236 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7078 0.3863 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5122 0.7271 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9145 0.2769 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8677 3.0033 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0624 5.3283 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9690 0.4213 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2864 1.5781 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccccc2cc1C
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ 14 23 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O
+ OpenBabel08191913483D
+
+ 58 61 0 0 0 0 0 0 0 0999 V2000
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+ 24 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)NCc1ccccc1
+ OpenBabel08191913483D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC[C@H](Cl)C
+ OpenBabel08191913483D
+
+ 11 10 0 0 1 0 0 0 0 0999 V2000
+ 2.8153 -3.5872 -1.6293 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7398 -1.8100 -1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
+ OpenBabel08191913483D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
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+ 13 14 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=O)C1(Cl)Cl
+ OpenBabel08191913483D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0621 -0.0703 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5561 0.5820 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4772 1.2249 1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9541 -2.2712 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)N(C(=O)NC)O
+ OpenBabel08191913483D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0479 -0.0697 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5717 -3.9830 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC#N
+ OpenBabel08191913483D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0237 0.0886 -0.0399 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9837 0.0886 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4904 1.4483 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9107 2.5764 -0.8677 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3404 -0.1142 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3404 -0.6659 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2
+ OpenBabel08191913483D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=N\O
+ OpenBabel08191913483D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0584 -0.0425 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5518 0.7482 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913483D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O(CC1OC1)CCOCC1OC1
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O
+ OpenBabel08191913483D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+ 25 26 2 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 28 1 0 0 0 0
+ 28 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)Nc1ccccc1
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9967 0.0706 0.0708 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3667 0.0706 0.0708 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9797 0.9470 0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1017 -0.9801 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1083 -1.5948 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9309 -2.4501 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6073 -2.9312 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5603 -2.3251 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7906 -1.3855 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3338 -4.0576 -2.4824 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4541 -4.6800 -1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6934 -4.7100 -2.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6099 -5.6077 -1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4843 -6.1085 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2538 -5.9868 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2650 -5.2341 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2509 -1.4371 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8812 -2.7263 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3370 -2.5863 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9327 -0.9767 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0606 -4.4074 -3.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9357 -4.1088 -3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4642 -5.9013 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3014 -6.5838 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0581 -6.4849 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3342 -5.0930 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 16 26 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2
+ OpenBabel08191913483D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9428 0.0361 -0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2137 0.0361 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0681 1.2729 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2240 1.3222 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6741 0.1499 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1247 -1.0974 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0817 -1.2203 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9439 -2.2224 -0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5382 -2.2040 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5303 -2.1035 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1634 -0.8879 2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6398 0.2777 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0503 1.5541 2.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9862 1.7004 3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6822 0.5794 4.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3778 -0.7191 3.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3012 -1.7353 3.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3498 -1.5227 4.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4983 -0.3079 5.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6729 0.7385 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7391 2.1258 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8253 2.2064 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0835 -3.1540 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8126 -2.9676 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6097 2.4248 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2042 2.6755 4.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1891 -2.6844 3.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0643 -2.3022 5.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2635 -0.1919 6.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7804 1.6713 5.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 18 28 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 29 1 0 0 0 0
+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1
+ OpenBabel08191913483D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0652 -0.0728 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5586 -1.1902 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1721 -2.1111 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9137 -1.2056 -2.3446 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7588 -0.1404 -2.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8949 0.2261 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7235 1.2385 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4203 1.9135 -3.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1174 2.9914 -4.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4032 3.2964 -5.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1566 2.4388 -5.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2803 1.5511 -4.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4471 0.5360 -4.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8459 4.2812 -6.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9973 4.9892 -6.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7036 4.6923 -5.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2767 3.6949 -4.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4570 -2.2127 -3.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8001 -2.2276 -4.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5307 -1.3066 -5.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2934 -3.3449 -5.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1086 -4.1018 -6.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4023 -4.9904 -7.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8503 -5.3648 -6.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5838 -4.6176 -6.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9904 -3.6431 -5.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7086 -0.2266 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7086 0.8675 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1352 -0.0728 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8282 3.4639 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1756 -4.0217 -6.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9191 -5.3866 -7.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2687 -6.2076 -7.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6350 -4.7942 -5.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5681 -3.1198 -4.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 41 1 0 0 0 0
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+ 25 42 1 0 0 0 0
+ 26 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O
+ OpenBabel08191913483D
+
+ 44 45 0 0 1 0 0 0 0 0999 V2000
+ 1.0901 0.0338 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6001 0.5403 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1068 -0.3530 -2.4377 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0016 -1.0647 -3.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7720 -2.0474 -2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1595 -3.0651 -1.7105 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.2479 -2.3514 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1700 -4.5445 -2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5228 -6.1650 -1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0332 -7.6265 -3.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0078 -6.7877 -4.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6881 -0.3237 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2579 -1.4978 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4897 -2.5625 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4037 -3.6892 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7806 -1.7928 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7540 -0.8742 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8413 -5.2720 -4.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6460 -6.8946 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6693 -5.4768 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6242 -6.0009 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8554 -7.3158 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2465 -8.3509 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8376 -5.4736 -6.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 21 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O
+ OpenBabel08191913483D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9119 -0.0153 0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4386 -1.2808 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7178 -1.3035 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5328 -2.0188 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6796 -2.9478 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1960 -2.5533 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6737 -3.6932 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1600 -4.5330 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0825 -5.3013 -0.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1943 -4.3740 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9064 -4.6318 2.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3055 -5.3461 1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4949 -5.1206 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2244 -3.9705 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2370 -4.1331 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1779 -5.4278 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0955 -6.0737 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8482 -7.4311 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6615 -8.0911 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7088 -7.4039 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9889 -6.0805 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2440 -3.1512 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6154 -2.8453 2.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9119 -0.0153 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0277 -0.3004 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4660 -1.7972 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1195 -3.3100 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4921 -4.2601 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6535 -4.0037 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7961 -5.5748 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2101 -3.5164 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2207 -2.9755 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0448 -2.2365 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3832 -3.4628 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)C(=O)CC
+ OpenBabel08191913483D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCSCCCl
+ OpenBabel08191913483D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0738 -0.0475 0.0479 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1
+ OpenBabel08191913483D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC
+ OpenBabel08191913483D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913483D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O
+ OpenBabel08191913483D
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+ 52 52 0 0 1 0 0 0 0 0999 V2000
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+ 24 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0535 0.0334 -0.0776 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4235 0.0334 -0.0776 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0366 0.0782 0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1585 -0.0204 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2365 -0.8811 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0327 -0.6391 -2.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6430 0.0624 -3.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5315 0.8407 -3.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7757 0.7560 -2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3900 0.0074 -4.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4922 -0.7799 -5.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2392 -0.8349 -6.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6351 -2.0619 -6.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5607 -1.9706 -8.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7769 -0.8801 -8.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3014 0.2912 -8.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4986 0.2941 -7.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6542 1.5656 -8.8466 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.3700 1.5731 -9.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1831 2.7450 -8.3327 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.4478 -1.6584 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0192 -1.0532 -2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2461 1.5257 -4.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8705 1.3207 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0489 0.5879 -5.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8333 -1.3604 -4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2737 -2.9943 -6.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1248 -2.8460 -8.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2962 -0.9115 -9.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0787 1.2145 -6.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9415 0.0115 0.0803 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3115 0.0115 0.0803 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9246 -0.6078 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0465 0.7539 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6865 1.9995 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4958 2.3283 -2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2876 1.2553 -2.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0289 0.2598 -1.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3101 1.1671 -3.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0520 0.0377 -3.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0745 -0.0505 -5.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1388 -1.1988 -5.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2988 -1.2837 -6.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0778 -0.2609 -6.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9187 0.8680 -6.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8876 0.9755 -5.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0966 -0.3346 -8.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2159 -1.4015 -8.7428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9150 0.7886 -8.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9468 2.6136 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4463 1.9934 -4.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9158 -0.7886 -3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5632 -2.2435 -7.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6069 1.6794 -6.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7386 1.8942 -4.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5852 0.7401 -9.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2ccccc2c(c1)O
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9506 0.0858 0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2406 -0.3216 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7486 -1.1964 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4020 -1.6517 2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4272 -2.5549 2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1745 -2.7889 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9468 -2.1215 4.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6448 -1.6118 4.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9809 -1.1561 3.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0126 -0.2892 3.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6056 0.1140 2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4462 0.2124 4.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9506 0.0858 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0359 -1.5425 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6181 -3.0761 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9687 -3.5031 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7242 -1.9928 5.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2019 -1.5794 5.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4089 0.8175 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1989 0.8693 4.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C(=C\c1ccccc1)/C
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0468 0.0872 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3177 0.0872 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0777 0.4347 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1159 -0.7076 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7214 -0.2521 -2.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5804 0.5013 -2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8070 0.6248 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3177 0.7823 2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8527 -0.1575 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9731 0.6794 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5331 -1.3468 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1164 -1.0784 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2653 -0.4612 -3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2854 1.0018 -3.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8812 1.1591 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7025 1.6399 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7025 -0.0454 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0130 0.9970 3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C
+ OpenBabel08191913483D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0441 0.0873 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3341 0.9969 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1061 0.9969 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8262 0.0743 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3462 0.0743 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9746 -1.0873 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0542 1.9194 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3789 -1.0963 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0577 0.1477 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2707 1.3171 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9551 1.1999 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4600 0.1575 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1970 1.4857 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1461 -0.9564 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5856 -2.1649 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1865 -2.3067 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9051 -3.6850 0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0328 -4.3380 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0993 -3.4314 0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1691 -5.8504 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0441 0.0873 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6411 1.6823 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2912 -0.6111 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7315 2.2821 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3670 2.0922 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8160 1.5147 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8060 1.5916 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4876 2.2858 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2143 -0.8932 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0899 -3.6738 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7035 -6.2887 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6938 -6.2124 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2058 -6.1147 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0949 -0.0036 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5882 -1.2134 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4734 -2.2571 2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1689 -1.1162 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6402 0.1518 2.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2159 -2.1541 3.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6169 -1.0005 4.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5550 -3.2086 4.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1423 -4.5099 4.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3253 -4.7078 3.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0775 -5.8609 2.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4985 -5.5945 5.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2539 -5.3936 6.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6714 -4.1031 6.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3222 -3.0153 5.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7495 -1.7090 6.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7382 0.8905 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7382 -0.0462 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4223 0.9725 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5227 -7.0515 3.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5271 -6.2248 6.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2631 -3.9521 7.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3019 -1.5706 6.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)ccc(c2)C(C(=O)O)C
+ OpenBabel08191913483D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9021 -0.0097 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0815 3.8019 -2.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2057 2.5404 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8807 4.6003 -3.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5297 5.7856 -4.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5454 -1.0077 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2
+ OpenBabel08191913483D
+
+ 49 53 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C(=C(/C(=O)O)\C)/Cl
+ OpenBabel08191913483D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)C)O
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C
+ OpenBabel08191913483D
+
+ 73 76 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccccc1C(=O)c1c(C)nn(c1N)C
+ OpenBabel08191913483D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1C/C=C/CCC2C(CC/C=C\1)O2
+ OpenBabel08191913483D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 12 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][n+]1cnc2c(c1N)[nH]cn2
+ OpenBabel08191913483D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0059 0.0959 0.0278 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3759 0.0959 0.0278 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0679 1.3072 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2012 -3.1091 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N
+ OpenBabel08191913483D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC
+ OpenBabel08191913483D
+
+ 58 63 0 0 0 0 0 0 0 0999 V2000
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+ 34 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)N
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
+ OpenBabel08191913483D
+
+ 87 86 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=C)C#N
+ OpenBabel08191913483D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9680 -0.0803 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4613 1.3340 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3208 1.9375 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN
+ OpenBabel08191913483D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 0.9033 0.0077 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6067 0.6289 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCc1c[nH]c2c1cccc2
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ -0.2568 2.4664 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=Nc2c(C1(C)C)cccc2
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1
+ OpenBabel08191913483D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC/C=C\CBr
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0946 -0.0212 0.0245 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0546 -0.0212 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913483D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ -1.3934 6.2254 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9255 4.5582 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4510 -1.2030 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7909 -0.5833 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5616 1.6858 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9964 3.3560 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2c(c1)nsc2N
+ OpenBabel08191913483D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9334 0.0665 0.0338 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7134 0.0665 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 1.2527 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7272 1.3108 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4714 0.1295 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7833 -1.1162 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3727 -1.1124 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7224 -2.0611 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9115 -1.4768 0.0540 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7813 -0.1658 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8825 0.8080 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8157 2.1638 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2239 2.2585 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8301 -2.0346 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8497 0.4841 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6794 1.8076 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 11 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2
+ OpenBabel08191913483D
+
+ 53 57 0 0 0 0 0 0 0 0999 V2000
+ 1.0458 0.0815 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5725 -1.2177 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9035 -1.7881 -1.5597 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4649 -2.9918 -1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8321 -3.6246 -3.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0002 -4.3321 -3.9136 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3840 -4.2007 -4.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4089 -3.7496 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7160 -3.2204 0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8990 -5.0944 -1.2079 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5438 -5.7065 -2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7308 -5.0736 -3.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4330 -4.1997 -2.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2477 -7.1813 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3872 -7.9859 -3.6000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5681 -7.4579 -4.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2328 -6.2097 -5.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2056 -5.4518 -5.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4058 -5.7046 -5.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7765 -4.3554 -5.5367 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.9972 -3.3319 -5.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6803 -2.2153 -5.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9451 -2.6461 -4.7201 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9884 -4.0133 -5.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1675 -4.7334 -4.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2592 -4.1050 -4.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2167 -2.7521 -3.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0706 -2.0218 -4.1933 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6892 0.3599 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6892 0.7819 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7236 -4.8135 -6.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4205 -3.7887 -4.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4854 -5.6030 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3675 -5.5585 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3315 -7.7103 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8190 -8.2052 -5.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3874 -7.2587 -3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4067 -3.3615 -7.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1283 -5.6719 -7.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2394 -6.3639 -5.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9842 -3.3329 -5.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2945 -1.2227 -4.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2121 -5.7762 -5.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1576 -4.6601 -4.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0811 -2.2744 -3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 27 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H](ON=O)CC
+ OpenBabel08191913483D
+
+ 16 15 0 0 1 0 0 0 0 0999 V2000
+ 0.9246 0.0524 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4179 1.3033 -0.6596 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.8913 1.3219 -1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2382 1.3254 -2.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6469 1.3414 -3.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1021 1.3033 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6087 1.2834 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5679 -0.8142 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5679 0.0384 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9946 0.0524 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7746 2.1699 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4587 2.1839 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4587 0.4367 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2521 2.1500 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6787 1.2834 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2521 0.4028 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(=O)Nc1ccccc1)C
+ OpenBabel08191913483D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9356 0.0699 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4289 -1.0007 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9356 -0.7109 2.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1097 -0.5155 3.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3808 -0.6565 2.5881 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3361 -0.8825 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4160 -1.7243 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4035 -1.6516 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2087 -1.1406 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0880 -0.3740 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1409 -0.2906 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0911 -1.0007 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5789 1.0275 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5789 -0.1341 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0056 0.0699 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7856 -1.9583 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7208 -0.4621 3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4962 -2.3709 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3758 -2.0375 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8912 -1.3169 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9464 0.1687 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2378 0.2564 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4477 -1.2047 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4477 -1.7543 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4477 -0.0430 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(C)cc(c2c1nsn2)C
+ OpenBabel08191913483D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9967 0.0151 0.0988 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3667 0.0151 0.0988 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9798 1.0730 0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1017 -1.2532 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7333 -2.1847 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5519 -1.9038 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3938 -3.3669 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4581 -3.6634 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8931 -2.7448 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2023 -1.5073 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8185 -0.8355 1.8052 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8191 -1.5740 2.2623 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8786 -2.7208 1.6166 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1785 -4.9915 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6738 -1.7451 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7522 -1.0296 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3979 -2.7392 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0630 -4.0813 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2007 -4.8127 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1353 -5.5378 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7067 -5.5589 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 14 21 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)N)Cl
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 3.2350 -0.0160 0.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5030 0.1460 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8960 1.4160 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4880 1.4490 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2410 0.3220 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6290 -0.9900 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7590 -1.0050 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3780 -2.1160 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9610 0.3990 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4773 2.3143 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9812 2.3985 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2652 -1.9473 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9251 -3.0299 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3958 -2.0514 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1/C=C/c1ccccn1
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0195 0.0940 0.0280 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3895 0.0940 0.0280 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0026 0.0424 -1.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1245 0.1559 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2047 1.0147 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0022 0.7771 2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6126 0.0822 3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4990 -0.6944 3.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7415 -0.6141 2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4535 -1.4139 2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0553 -2.2047 3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2327 -3.0045 3.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4871 -3.6951 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6764 -4.4172 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5477 -4.4180 2.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2047 -3.7223 4.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0784 -3.0124 4.1707 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4167 1.7878 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9897 1.1889 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1400 0.1247 4.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2133 -1.3745 4.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8599 -1.3549 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6489 -2.2636 4.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2209 -3.6773 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9078 -4.9508 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4734 -4.9524 2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8753 -3.7513 4.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C
+ OpenBabel08191913483D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
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+ -6.3285 -2.3894 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.8144 -3.5854 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5403 2.1394 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9976 1.1304 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3792 -0.8266 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0961 -4.2344 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0991 -4.0268 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3078 -2.6427 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3392 -6.3562 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3416 -6.1479 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8236 -5.9546 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccccc1OCC1CNCCO1
+ OpenBabel08191913483D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0947 0.0249 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5880 1.4324 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1009 2.1478 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O
+ OpenBabel08191913483D
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
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+ -0.8583 -4.7373 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7961 -4.5301 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.4011 -8.0279 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3
+ OpenBabel08191913483D
+
+ 37 41 0 0 1 0 0 0 0 0999 V2000
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+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2
+ OpenBabel08191913483D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ -4.7640 0.0240 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 17 1 19 -1 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN([N+](=O)[O-])CCO[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 4 1 6 -1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(Cl)c(c(c1)Cl)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
+ OpenBabel08191913483D
+
+ 55 57 0 0 1 0 0 0 0 0999 V2000
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+ 35 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(cc(c1O)Cl)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913483D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2CCCc2c2c1c1ccccc1cc2
+ OpenBabel08191913483D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0399 0.0815 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9944 -0.9793 -4.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0831 -3.0017 -5.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5305 -2.7213 -6.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1234 -4.4738 -3.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6552 -1.4834 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7276 -5.4835 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CON(C(=O)Nc1ccc(cc1)Br)C
+ OpenBabel08191913483D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9892 0.0992 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7653 2.1458 -1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1782 0.8310 -2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2969 4.4907 -0.4587 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6174 -3.0888 1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6325 1.0953 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6325 -0.2606 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9801 -2.8375 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4466 -3.1973 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C
+ OpenBabel08191913483D
+
+ 88 89 0 0 0 0 0 0 0 0999 V2000
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+ 42 88 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)Cl)N
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9902 0.0510 0.0854 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3602 0.0510 0.0854 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3
+ OpenBabel08191913483D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9575 0.0377 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2871 3.4275 -4.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0294 -3.0151 -3.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cnc2c(c1)cccc2
+ OpenBabel08191913483D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0659 -0.0744 -0.0111 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8459 -0.0744 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4899 -1.2238 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5325 -0.1872 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4529 0.9594 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4900 -1.0430 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC
+ OpenBabel08191913483D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9332 0.0409 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4221 -0.9507 2.6987 S 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCC2C(C1)CC1(CC2)CO1
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+ -1.3325 -2.3427 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6943 -2.2696 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7794 -3.5375 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4216 0.0965 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4598 1.2420 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1
+ OpenBabel08191913483D
+
+ 72 76 0 0 0 0 0 0 0 0999 V2000
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+ 36 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1nnc(c(n1)O)C
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0610 0.0176 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3510 -0.8569 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6265 -1.6436 0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2532 -2.5702 0.9196 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9663 -2.7813 2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7093 -3.8621 2.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7568 -3.6437 2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5426 -4.8102 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3516 -3.8932 3.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2
+ OpenBabel08191913483D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0519 -0.0899 -5.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2593 0.8849 -7.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6475 0.3927 -7.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 32 1 0 0 0 0
+ 22 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C(C(C(C=O)O)O)O)O
+ OpenBabel08191913483D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0532 0.0144 -0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5799 1.3524 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0865 2.1100 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6065 2.1100 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1132 2.7847 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6065 4.2170 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1132 4.9746 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8439 6.0034 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 4.8472 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5332 2.7847 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 2.8178 2.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6132 3.4481 1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0532 0.0144 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9365 1.8274 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4901 1.3524 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7299 1.6351 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9632 1.1018 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7565 2.2514 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5365 4.2170 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8547 4.6417 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0799 4.8472 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8665 3.2831 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7465 3.7601 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9465 3.8919 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2ccccc2c2c1cccc2
+ OpenBabel08191913483D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ -1.6480 2.7890 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8150 1.7020 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5270 1.9160 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4320 0.7940 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8320 0.9940 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6980 -0.0700 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2090 -1.3700 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8560 -1.5950 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9300 -0.5320 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5070 -0.7440 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3720 0.3710 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7680 0.1610 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2960 -1.1000 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4470 -2.2100 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0830 -2.0320 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2647 3.7124 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9109 2.9144 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2217 1.9904 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7540 0.1023 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8883 -2.1966 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4945 -2.6020 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4241 1.0035 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3569 -1.2376 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8583 -3.1960 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4439 -2.8898 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCC1(C)CC(N)CC(C1)(C)C
+ OpenBabel08191913483D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0416 0.0673 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5516 -0.9315 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7349 -2.7179 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4830 -3.7450 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6027 -2.7851 -2.6047 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5948 -3.3218 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9567 -1.8789 -2.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2678 -1.7978 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7907 -0.9615 -3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1764 -1.4463 -3.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7016 -0.1635 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5184 -0.9315 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3263 -2.7283 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1382 -4.0812 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4278 -3.0611 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3059 -1.8538 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3364 -3.3768 -4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4328 -3.9585 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4747 -0.7837 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1223 -2.4025 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0463 0.0459 -2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5750 -1.0216 -4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0701 -1.2631 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0003 -2.0884 -3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9594 -1.5084 -4.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4283 -0.4375 -3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCCCCCCCC(=O)O
+ OpenBabel08191913483D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9553 -0.0349 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2453 -1.2640 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8807 -2.3640 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2747 -1.2640 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7814 -0.5892 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2747 0.8431 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7814 1.6005 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3014 1.6005 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8081 2.2754 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3014 3.7076 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8081 4.4651 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3281 4.4651 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9635 5.5651 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0381 3.2360 0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6314 -0.7308 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6314 -2.2723 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8514 -0.5892 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4247 -1.1224 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6314 1.3181 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2047 0.8431 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4248 2.6088 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4247 1.1255 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6581 2.1338 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6581 0.5923 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8781 2.2754 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4514 1.7422 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6581 4.1827 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2314 3.7076 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4514 5.4733 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4514 3.9901 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0381 3.2360 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)N)O
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9373 0.0774 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2023 1.1047 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4913 2.4071 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3645 3.3032 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3010 2.7906 2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5748 1.5192 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9443 0.6603 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5469 0.9825 3.3185 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9492 3.6609 3.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4273 -0.6354 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9573 0.0774 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3516 2.7715 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2953 4.3577 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3269 -0.3255 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0063 1.6071 3.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7621 -0.0145 3.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7389 4.6385 3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O
+ OpenBabel08191913483D
+
+ 37 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9758 -0.0803 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2019 -0.0803 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1769 -1.6435 1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5441 -3.1105 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0736 -3.7373 2.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5441 -1.1720 3.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3819 -0.8484 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8886 -1.3701 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8106 -4.0462 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7208 -1.7140 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9007 -0.5693 -1.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3359 -2.4016 0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0678 -5.0785 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1249 -1.5213 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1346 -0.9254 4.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7386 0.1490 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0150 -0.6950 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1361 -2.9693 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4562 -3.2456 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4994 -4.5108 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1983 -4.4045 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1116 -3.1274 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0998 -2.0306 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5441 -0.2697 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0688 -2.1360 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7053 -4.7439 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1
+ OpenBabel08191913483D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0641 0.0243 0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5908 -0.7436 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3654 1.4889 4.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3820 0.1118 4.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2470 -4.1730 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3491 -5.1782 0.7261 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1430 -4.8553 3.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0779 -4.0693 4.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0942 -2.7393 4.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9885 -4.7177 6.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9575 -6.0762 6.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0140 -6.8447 5.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4558 -0.9636 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 1.9311 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0945 3.2203 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5493 2.0498 5.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5715 -0.3982 5.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4521 -1.7685 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0050 -3.0646 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0411 -2.1673 5.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9450 -4.1435 7.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8886 -6.5638 7.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9838 -7.9120 5.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -6.8475 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 31 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 32 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 33 1 0 0 0 0
+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C
+ OpenBabel08191913483D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0676 -0.0582 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5776 -1.3398 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8924 -1.3398 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3991 -1.1494 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9091 -2.2470 -1.7845 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8643 -3.1318 -2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4407 -4.0807 -3.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2007 -3.9896 -2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5732 -3.7822 -1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1332 -2.5099 -1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2756 -1.4243 -2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8935 -1.6288 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8438 -0.1495 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.0044 -1.1153 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.3765 -0.9477 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9742 0.3122 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1944 1.4372 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8201 1.2962 -2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0676 -2.4374 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7109 0.7407 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7109 0.0759 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1376 -0.0582 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2491 -2.2728 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2491 -0.5409 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4691 -1.1494 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0424 -0.2165 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0937 -2.3946 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7982 -4.9789 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0081 0.8547 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9888 -1.8056 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.0319 0.4113 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6476 2.4047 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2150 2.1591 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7109 -2.3034 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1376 -2.4374 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7109 -3.3703 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
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+ 23 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)nc([nH]2)N
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0703 -0.0669 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5636 1.3651 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4691 2.4232 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0267 3.7265 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3310 3.9957 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2477 2.9332 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7884 1.6134 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5715 3.5405 0.3809 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4215 4.8327 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0683 5.1599 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5164 5.8078 0.4723 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7136 -0.5369 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1403 -0.0669 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7277 4.5319 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4807 0.8003 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6879 6.1057 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3130 6.8072 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4797 5.4851 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ncc(cc1N)c1ccncc1
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ 0.2042 0.6672 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8009 0.0729 1.7099 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3545 0.7049 2.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9660 1.9174 3.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6323 1.9414 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6959 2.6083 0.5524 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6281 2.5987 4.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4958 2.1341 5.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5631 3.1035 6.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4407 4.1656 6.3959 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7701 4.4678 5.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2483 3.7424 4.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9142 -0.0167 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1351 0.2232 3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3443 3.5531 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0020 3.5452 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1278 2.1342 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3505 1.0961 5.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9731 3.0265 7.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4446 5.2775 4.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3550 4.1222 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl
+ OpenBabel08191913483D
+
+ 26 29 0 0 1 0 0 0 0 0999 V2000
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+ 8.8374 1.7227 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4422 -0.2999 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)OCCN([N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0800 0.0414 0.0434 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4500 0.0414 0.0434 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.5717 -1.2884 0.8251 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9117 1.0117 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6836 -1.4823 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6836 -0.7962 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9601 -2.5075 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C
+ OpenBabel08191913483D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c2c1ccc1c2cccc1)C
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1
+ OpenBabel08191913483D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C
+ OpenBabel08191913483D
+
+ 70 73 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)N(c1nc2c(s1)cccc2)C
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=CC=CC=CC1
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -0.9198 2.5054 3.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0247 5.9976 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0859 2.2477 1.8451 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1151 -0.0297 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5549 0.9213 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5549 -0.8246 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9816 0.0280 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7616 -0.9230 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6933 4.9237 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5187 6.9387 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9151 6.7743 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0465 4.6118 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9736 2.0797 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4717 -0.8823 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4717 -0.0703 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4717 0.8636 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccccc1)CN=N#N
+ OpenBabel08191913483D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9314 -0.0727 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4247 -1.0313 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9313 -2.4332 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0953 -1.0313 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5853 0.3244 -1.3515 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2783 1.2878 -0.5816 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9840 2.2112 0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7814 -0.7193 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1574 -3.3557 -2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8313 -4.0486 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3107 -1.7956 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4520 -1.7061 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4520 -1.3433 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(P(=O)(O)N)CCCl
+ OpenBabel08191913483D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+ 0.8962 1.1398 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0062 -0.0008 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0664 3.2480 -4.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1738 1.1398 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1
+ OpenBabel08191913483D
+
+ 29 33 0 0 0 0 0 0 0 0999 V2000
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+ 1.2436 0.9691 -2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6517 1.8298 -3.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4576 1.7639 -4.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1786 0.8699 -6.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0580 0.0627 -5.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8368 0.8079 -6.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0372 -0.0724 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1cccc2c1[nH]c1c2CCOC1(C)CC
+ OpenBabel08191913483D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ 18 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccccc1C
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 5.0604 -0.4266 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0058 -4.6592 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5502 -4.6401 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5613 -2.9993 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5446 -3.0072 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5597 -1.4901 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)oc(=O)cc2C
+ OpenBabel08191913483D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 3.7690 -0.9450 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5230 -0.4050 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4360 0.9770 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2110 1.5830 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0160 0.8450 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1570 -0.5340 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3840 -1.1710 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9380 -1.3580 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2250 -0.8620 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0860 -1.6980 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4040 0.5730 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3190 1.4140 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4400 2.9100 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5721 -0.3494 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3267 1.5691 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4446 -2.2389 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3917 0.9830 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9562 3.2208 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9866 3.2288 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4634 3.3469 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CS(=O)(=O)C
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9138 0.0436 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3105 1.3647 1.1061 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8206 2.7142 0.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2200 1.3647 1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9138 1.0897 2.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5571 0.2061 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5572 -0.8999 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9838 0.0436 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5572 0.1462 3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9838 1.0897 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5571 1.8707 3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)Oc1cccc2c1cccc2)C
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9211 0.0173 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8572 0.9825 -0.7030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1222 1.9817 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0078 2.9470 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4589 3.1462 -3.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2084 4.0339 -4.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3208 4.7007 -3.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8717 4.4733 -2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1854 3.5843 -1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7427 3.3831 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8962 3.9984 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5774 4.8733 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0576 5.0831 -2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3325 2.6267 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7876 5.4120 -4.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2450 2.7386 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2983 3.8110 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4745 5.3649 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5783 5.7310 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6839 1.1280 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6839 0.0453 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6839 1.7743 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0126 0.0700 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2835 0.0700 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0576 -1.1877 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4585 -1.1204 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5486 -3.5192 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9422 -2.4896 0.0563 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.4630 -4.9380 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 9 1 11 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2
+ OpenBabel08191913483D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0853 -0.0406 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5787 1.2673 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1053 6.3140 1.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7287 -0.1437 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4913 1.2673 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3752 7.2278 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)c1ccc(cc1C)N
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1491 -0.4963 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5321 -0.4437 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2156 0.2138 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4682 0.7729 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0735 0.7147 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3353 1.2665 -2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6229 0.1814 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6396 -0.9944 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0803 -0.8989 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9825 1.2713 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6445 0.7439 -3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5567 2.3079 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2822 1.1383 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1298 0.5791 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1357 -0.2397 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2
+ OpenBabel08191913483D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4756 -0.8812 3.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7786 -1.2908 3.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2201 -1.7992 5.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3688 -1.9089 6.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0285 -1.4990 6.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5650 -0.9679 4.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2857 -0.5266 4.6720 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4630 -0.6293 5.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8127 -1.1488 6.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2393 -2.1069 5.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7256 -2.3088 7.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4563 -0.2934 5.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0954 -1.2008 7.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1c2ccccc2c(c2c1cccc2)C
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9551 -0.0883 0.0136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5625 4.6326 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7385 5.4326 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0918 -0.5827 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0918 -0.6027 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4633 2.2912 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9953 3.1418 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1147 5.4610 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C
+ OpenBabel08191913483D
+
+ 53 56 0 0 1 0 0 0 0 0999 V2000
+ 1.0983 0.0171 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3883 -1.0650 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1317 -1.0650 -0.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.3738 -1.4215 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0594 -0.9720 -1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8071 -2.5624 -3.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7638 0.9687 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1
+ OpenBabel08191913483D
+
+ 38 43 0 0 0 0 0 0 0 0999 V2000
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-]
+ OpenBabel08191913483D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 13 1 25 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)/C=C/c1ccc(cc1)N
+ OpenBabel08191913483D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0850 -0.0178 0.0496 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 4.6584 1.3753 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0292 3.7801 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6881 3.8953 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4378 4.9521 2.3708 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7662 4.3489 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1146 3.4792 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8228 2.2368 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 17 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9308 0.0153 -0.0706 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 4.1504 1.6733 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC#N
+ OpenBabel08191913483D
+
+ 3 2 0 0 0 0 0 0 0 0999 V2000
+ 1.0682 0.0704 -0.0195 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8482 0.0704 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
+ 2 3 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3
+ OpenBabel08191913483D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0406 -0.0589 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCSP(=S)(OCC(C)C)OCC(C)C
+ OpenBabel08191913483D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
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+ 15 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913483D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0948 0.0316 -0.0034 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4648 0.0316 -0.0034 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(P(=O)(N(C)C)N(C)C)C
+ OpenBabel08191913483D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9290 0.0420 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6110 1.0811 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5724 0.7220 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5295 -2.1897 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0339 -3.0574 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0428 -1.7893 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5494 -1.6396 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5494 -0.8389 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0449 -2.5073 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2543 -1.4780 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6810 -0.9221 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2543 -1.3733 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2543 0.5253 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2543 2.0881 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6810 1.0811 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5724 2.4951 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9990 1.8150 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5724 2.1202 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 2 11 1 0 0 0 0
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+ 10 24 1 0 0 0 0
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+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0384 0.0595 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5651 0.1625 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0717 1.4550 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1877 2.3876 2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6944 3.6801 3.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0525 4.2900 4.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0717 -1.0198 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5984 -0.9168 3.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4197 5.4618 4.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2291 6.0701 5.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1644 7.2506 6.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2543 7.9705 5.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8990 7.3559 4.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5100 6.1888 4.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1599 5.5802 2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6746 4.2607 2.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1312 6.2168 2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5725 7.5382 2.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9910 8.0755 3.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3833 9.3895 4.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7587 9.8656 5.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6687 9.1459 6.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0215 9.7607 7.2385 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.1093 9.1760 7.8124 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4376 10.9870 7.6857 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0384 0.0595 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5049 0.1625 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1237 1.6313 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8643 2.2113 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7151 -1.9297 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9318 -0.0665 3.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0226 5.5530 6.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3104 7.6862 7.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1153 3.7792 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6047 5.7795 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3663 8.0567 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1679 9.9511 3.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0582 10.8172 5.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 25 1 0 0 0 0
+M CHG 2 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3
+ OpenBabel08191913483D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9337 -0.0740 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2237 0.0888 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6194 1.0714 2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0536 1.2567 3.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1600 0.4509 3.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5621 -0.5474 2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8481 -0.7121 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7157 -1.3949 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1387 -2.3968 2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2092 -3.1824 2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9254 -3.0142 3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5195 -2.0159 4.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4095 -1.2030 4.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9974 -0.1733 5.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8903 0.6402 4.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7191 -0.0090 6.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7850 -0.7922 6.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2205 -1.8287 5.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3211 -2.6423 5.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7069 -3.6203 5.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0314 -3.8134 3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9337 -0.0740 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4625 1.6894 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2618 2.0157 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1425 -1.4644 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6082 -2.5419 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5131 -3.9360 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5821 1.3967 5.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4178 0.7458 7.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3147 -0.6494 7.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8676 -2.5089 6.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5477 -4.2407 5.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3528 -4.5744 3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 23 1 0 0 0 0
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+ 16 29 1 0 0 0 0
+ 17 18 1 0 0 0 0
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+ 19 31 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)/C=C/c1ccco1
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0535 -0.0687 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5468 1.2778 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1838 1.9946 -0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9140 1.7670 1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6961 0.9998 2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0634 1.4890 4.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1640 2.0361 4.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8582 2.2393 6.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1270 1.7964 5.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2729 1.3103 4.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6968 -0.2436 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6968 -0.8417 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1235 -0.0687 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5574 2.7149 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0528 0.0519 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1415 2.2693 4.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4571 2.6625 7.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9001 1.8219 6.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=S)N(C)C
+ OpenBabel08191913483D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0422 -0.0906 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5522 -0.6383 -1.2696 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2929 -1.8411 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8329 -2.4447 -2.6784 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6481 -2.4961 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1581 -1.9484 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4932 -3.6989 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6855 -0.6938 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6855 0.9113 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1122 -0.0906 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7986 -0.1838 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9903 -1.6826 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4364 -2.6844 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4364 -1.0794 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4383 -3.4685 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0116 -4.4704 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6448 -4.0332 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
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+ 5 7 1 0 0 0 0
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+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl
+ OpenBabel08191913483D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8266 0.0112 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5319 1.2435 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1925 2.0373 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7959 2.2917 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8774 1.2090 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3353 -0.0719 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7811 -0.3353 -1.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6897 0.2819 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8862 -0.2815 -0.6918 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6770 -1.1770 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4266 -1.2060 -1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3520 -1.2308 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3824 1.4813 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4939 0.7783 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8519 1.0530 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3558 2.0420 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4957 2.7461 -2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1462 2.4356 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9163 3.3093 -3.1938 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0980 2.4065 -1.3130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2499 1.8050 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5843 1.0518 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7240 2.9659 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4745 1.4758 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5009 1.0558 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4312 -1.7933 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9829 -1.8466 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7153 -1.1750 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7584 -1.1777 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8902 -2.1555 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1155 0.0221 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5169 0.5005 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8704 3.5144 -2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 22 23 1 0 0 0 0
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+ 23 24 2 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C
+ OpenBabel08191913483D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9470 -0.0577 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4737 -0.6618 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0315 -0.6399 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6856 0.4660 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9360 1.6741 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3393 1.4985 2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9547 0.1224 2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3697 0.2359 2.3174 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0363 2.5669 2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5116 3.8158 2.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7656 4.0940 2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4661 3.0312 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5833 3.3616 0.9375 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1466 4.6397 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3095 4.9891 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8472 6.2303 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1021 6.5904 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2771 7.1786 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1476 6.9135 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5241 5.6541 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3316 5.3609 2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6517 6.4199 3.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9470 -0.0577 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8434 -1.6633 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5732 -1.5104 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7555 0.4759 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6616 -0.3914 3.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0731 4.5994 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7679 4.2800 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9078 6.5059 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8937 5.9234 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3883 7.5955 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7389 8.1392 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7331 7.6573 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4074 7.2651 2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3125 6.7247 4.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1
+ OpenBabel08191913483D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+ 2.1800 -0.0369 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9400 -0.6671 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0794 -0.0240 1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5759 -1.9909 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4056 -2.5412 2.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5781 -1.8503 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2364 -2.4458 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8843 -3.5778 1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8772 -2.2935 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0721 -2.6757 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2939 -3.9368 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6960 -5.1048 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4970 -4.7368 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2650 -3.4707 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8900 0.5517 -1.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3100 0.5517 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8159 -0.5927 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4209 -1.9427 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4368 -0.9837 -3.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2921 1.0037 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9473 -0.5259 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5404 -1.4667 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1125 -2.8623 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7297 -1.8730 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7469 -3.7411 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4875 -4.1956 -2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7259 -5.3409 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5451 -4.5586 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8445 -5.5422 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0222 -3.2102 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3129 -3.6588 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6721 1.4797 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8838 -0.5408 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3948 -0.4968 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3526 -1.9967 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8270 -2.7180 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5939 -3.0475 -2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0127 -2.1031 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3694 -1.0433 -3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8644 -1.0840 -4.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3665 1.1322 -3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1
+ OpenBabel08191913483D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0831 0.0331 -0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3540 0.0331 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1140 0.5012 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7960 3.0832 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9572 3.4573 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9053 4.7547 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7927 5.4294 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6658 4.9693 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6714 3.7749 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1140 -0.4349 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1414 -1.3467 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9260 -1.5594 -2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5532 -1.2407 -3.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4887 -0.3898 -3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7529 -0.0319 -2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2690 -1.7903 -4.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0528 -3.6139 -5.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5787 -2.8398 -6.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5467 -1.4938 -6.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8519 -0.9817 -5.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3770 0.0473 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8336 2.4709 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8155 2.8228 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8321 5.2215 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7740 6.2898 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3251 -1.8449 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8883 -2.0099 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8811 0.5769 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5800 -3.8097 -4.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0703 -0.8297 -7.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7798 0.0783 -5.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9395 0.0663 0.0441 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3095 0.0663 0.0441 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.9896 1.2252 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8299 2.6590 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.7813 -0.7079 -4.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1cnc2c1nc(O)nc2N
+ OpenBabel08191913483D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9473 0.0560 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4740 -1.0317 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9806 -0.8903 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9806 -0.8903 -2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9806 -0.8903 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9806 -0.8903 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9806 -0.8903 -2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9806 -0.8903 -2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9806 -0.8903 -2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9473 0.0560 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8306 -1.9509 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5960 -1.0317 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)nccc2
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9728 -0.0784 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4662 -1.1201 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0158 -0.7738 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2682 -1.6663 -3.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1044 -2.9536 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3715 -3.3698 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6580 -2.3937 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5373 -4.7031 -1.4076 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4901 -5.5791 -2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2789 -5.1727 -3.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3813 -3.9362 -3.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6162 -0.3117 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6162 0.8882 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0428 -0.0784 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1249 0.2644 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6321 -1.3436 -4.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0244 -2.6623 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6162 -6.6188 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6014 -5.7687 -4.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0480 -3.7691 -4.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 13 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)Cc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0619 -0.0387 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3519 0.7148 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1681 0.7148 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6747 -0.7050 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0297 -0.9319 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4042 -2.2908 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5658 -3.3085 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2362 -3.0106 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8032 -1.7068 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0368 -4.6872 -1.5591 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.2373 -4.9169 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1345 -5.7155 -1.6321 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0619 -0.0387 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5247 1.0962 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5247 1.3330 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7297 -0.1504 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4385 -2.5092 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5226 -3.8044 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
+ OpenBabel08191913483D
+
+ 76 79 0 0 0 0 0 0 0 0999 V2000
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+ 0.6024 -0.6360 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0850 -1.9738 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7428 -1.6883 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3174 -0.0173 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 41 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2
+ OpenBabel08191913483D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0061 -0.0794 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4994 0.7079 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2313 1.7327 1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3850 -1.8326 4.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2840 -3.2944 5.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5803 -2.1555 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9732 -0.4091 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1341 -4.3872 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2532 -6.7813 4.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0420 -11.6658 5.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0186 -9.9481 5.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C
+ OpenBabel08191913483D
+
+ 48 48 0 0 1 0 0 0 0 0999 V2000
+ 0.9532 0.0532 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4799 -1.0487 0.6898 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9866 -2.3433 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4066 -2.3433 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1166 -1.3312 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1511 -1.5975 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8433 -0.4434 -1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3785 0.7891 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3120 0.9750 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6648 -0.0954 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6991 -1.0420 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6711 0.2999 -3.6224 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9866 -0.9335 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4966 0.3186 2.7125 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9866 0.4300 4.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5066 0.4300 4.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4799 1.7246 4.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4799 -0.7495 4.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9532 0.0532 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5901 -1.0487 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6299 -3.1736 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1474 -0.6886 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5945 2.8430 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2568 -0.4719 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4665 0.1301 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5901 1.7246 4.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8366 1.8057 5.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8366 2.5549 4.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5901 -0.7495 4.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8366 -1.6609 4.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8366 -0.6684 5.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O
+ OpenBabel08191913483D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0753 -0.0130 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2765 1.6560 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3910 1.8356 -1.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6860 2.9591 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0625 2.7435 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C
+ OpenBabel08191913483D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCc1cc(O)c(cc1O)O
+ OpenBabel08191913483D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)COc1ccccc1
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCC=C
+ OpenBabel08191913483D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1Br
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCSC(=O)N1CCCCCC1
+ OpenBabel08191913483D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O
+ OpenBabel08191913483D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+ 25 43 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0230 -0.0349 -0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5497 0.1176 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0563 1.4322 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0563 1.4322 -1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0563 1.4322 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0563 1.4322 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0563 1.4322 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0563 1.4322 -1.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 3 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0230 -0.0349 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9063 -0.6929 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5203 0.1176 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 29 1 0 0 0 0
+ 2 30 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 5 9 1 0 0 0 0
+ 5 32 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 7 35 1 0 0 0 0
+ 8 36 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 37 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 17 2 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 22 1 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 25 1 0 0 0 0
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+ 24 43 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 27 1 0 0 0 0
+M CHG 2 25 1 27 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccc(cc1)C#N
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9295 0.0677 0.0212 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7095 0.0677 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2162 1.4627 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4939 1.7395 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9079 3.0234 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0757 4.1076 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7976 3.8615 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3842 2.5806 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5385 5.4603 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9121 6.5459 -1.1067 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0662 -0.2235 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0662 -0.6232 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1524 0.9255 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8836 3.1908 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1311 4.6809 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4047 2.4272 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 9 10 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCOP(OCCCl)OCCCl
+ OpenBabel08191913483D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9386 0.0639 0.0463 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7186 0.0639 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2252 0.5513 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7519 -0.3113 2.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0219 -0.3113 2.4177 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4452 -0.8661 0.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9186 -0.0034 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4119 1.4074 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0052 1.9781 1.6900 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4453 -1.3623 3.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9747 -1.3623 3.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4814 0.0485 3.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8881 1.1298 2.6334 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0752 -0.9292 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0752 0.7139 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2952 0.5513 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8686 1.5444 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9886 -0.0034 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5619 -0.3465 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7686 2.0574 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6581 1.4074 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3314 -1.7054 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3314 -2.0123 4.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5514 0.0485 3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1247 0.3916 4.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C
+ OpenBabel08191913483D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0246 -0.0969 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5346 -0.4881 1.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3105 0.4339 2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0678 0.5110 3.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1306 1.0806 4.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1038 1.8044 3.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2488 1.7387 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3220 1.0890 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0137 2.6644 4.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8482 2.7002 5.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1215 3.4816 3.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0613 4.8583 4.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2423 5.5273 3.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1808 4.9981 2.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1454 3.6400 2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0894 2.9020 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2082 5.8248 2.2277 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2091 7.2822 2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2348 5.1942 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8898 -1.8012 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6680 0.8836 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6680 -0.7927 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0946 -0.0969 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8409 0.1707 3.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1468 0.9133 5.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0963 2.1997 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4162 1.1112 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2000 5.3695 4.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3848 6.5318 3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9518 3.1448 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0465 1.8507 3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0999 7.7673 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1324 7.5819 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3954 7.5581 3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7639 4.6814 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7964 4.4960 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8913 5.9462 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5271 -2.5729 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9538 -1.8771 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4469 -1.9095 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 18 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 20 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1
+ OpenBabel08191913483D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0873 -1.0322 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5064 -0.9900 -0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1488 -0.1124 -0.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5104 -0.0505 -1.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2722 -0.8747 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6254 -1.7741 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2165 -1.8065 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5375 -2.6928 1.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5420 -2.4560 1.4145 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7901 -2.1068 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6979 -1.0691 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.8826 -0.5325 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.0706 -0.9872 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.1428 -1.9431 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.0572 -2.5029 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9032 1.0293 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5378 -2.7163 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.8498 0.2239 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.9766 -0.5792 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.1079 -2.2643 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.1649 -3.2554 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 31 1 0 0 0 0
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+ 21 32 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 33 1 0 0 0 0
+ 23 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c2cc(N)c(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913483D
+
+ 67 71 0 0 0 0 0 0 0 0999 V2000
+ 0.9764 -0.0961 0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2664 -0.9341 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8782 -0.4019 -1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2286 0.9397 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2342 1.5076 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4220 2.9653 -2.0817 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0313 0.7041 -2.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8670 -0.6514 -2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7080 -1.2050 -2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3784 -2.5319 -2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2277 -3.0561 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2384 -6.2822 3.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.8871 -8.3689 5.3712 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6869 0.9024 -3.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2927 3.1396 -3.6744 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7429 1.5214 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 48 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCS(=O)CCSP(=O)(OC)OC
+ OpenBabel08191913483D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0767 0.0635 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5701 0.7389 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1734 -0.1624 -2.7220 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9834 -0.1624 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4901 1.2699 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8867 2.1712 -1.3200 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7667 2.1712 -1.3200 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7667 2.4488 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1055 3.8509 -2.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9633 2.1712 -1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4366 1.7890 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7201 -0.9448 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7201 0.5963 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1467 0.0635 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4999 0.7389 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9267 1.7471 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3401 -0.6379 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3401 -0.6952 -3.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5601 1.2699 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6099 3.0136 -3.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1055 4.6666 -3.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0799 0.8077 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0799 2.4823 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5066 1.7890 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=S)(SCC(=O)N(C=O)C)OC
+ OpenBabel08191913483D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0918 -0.0362 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6184 -1.2637 -0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1951 -1.4476 -2.1388 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4166 0.2188 -2.6049 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1885 -1.5225 -1.4210 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1870 -1.3625 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5575 -0.0351 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5179 -0.0154 1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3534 1.2028 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8666 2.2928 -0.9457 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5423 2.5093 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7718 -1.6315 -3.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1909 -1.6818 -3.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7351 0.0775 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7351 0.7750 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1618 -0.0362 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6231 -2.1644 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1930 -1.4003 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7965 0.2684 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5362 2.5471 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5413 2.6039 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1061 3.3113 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5783 -0.7752 -3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5161 -2.5126 -3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5476 -1.7955 -4.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0786 1.3553 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3219 2.5806 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9243 3.6996 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8029 2.5354 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0700 3.3596 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1030 -1.0575 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3059 3.3035 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9828 2.4217 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2900 1.5932 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0812 1.6611 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7043 0.8451 -1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4006 2.3615 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1479 1.3871 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8490 3.9485 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8214 0.8980 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1674 0.2350 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8954 1.7205 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)C(=O)O)C
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9311 -0.0208 -0.0694 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3011 -0.0208 -0.0694 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9141 1.0206 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0361 -1.2693 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6712 -2.1358 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3857 -3.2966 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4505 -3.5992 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8342 -2.7609 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0921 -1.5895 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9750 -3.1315 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2911 -2.3722 2.1705 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7007 -4.3304 0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2225 -4.8881 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8336 -1.8996 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1201 -3.9529 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3591 -0.9266 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4606 -4.5773 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5603 -5.7229 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6438 -4.8806 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0068 -4.9683 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0302 -0.0702 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5569 0.5430 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1753 1.7712 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7037 2.8484 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4932 0.2990 2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6456 2.1268 4.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3133 3.4741 4.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3357 3.7464 3.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9658 4.5162 4.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9093 4.2198 5.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2409 2.8968 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6252 1.8641 5.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5864 5.3090 6.4388 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.4372 5.0508 7.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2669 6.6128 6.1648 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0302 -0.0702 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3262 0.1768 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5779 1.8903 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3863 3.8281 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2646 -0.2658 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0737 0.2983 3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3031 0.1133 3.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0630 4.7516 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7222 5.5357 4.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9930 2.6897 6.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8854 0.8545 5.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=S)(Oc1ccc(c(c1)C)N)OC
+ OpenBabel08191913483D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9558 -0.0861 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4825 0.7855 1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4361 2.2883 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6183 2.4752 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3106 3.7429 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1014 4.4947 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0547 -0.2439 4.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5991 0.2486 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5991 -1.0777 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0258 -0.0861 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5064 2.0043 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6163 3.3932 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3634 2.7256 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2940 5.5463 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1138 4.2140 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7366 4.2589 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5322 4.8914 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7936 5.1925 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4455 -0.8760 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3763 0.7627 3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4114 -0.5786 5.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)[CH-]C
+ OpenBabel08191913483D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9310 0.0279 -0.0668 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3010 0.0279 -0.0668 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9140 -0.5677 0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0360 0.7420 -1.1207 C 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6688 2.2165 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0880 0.6323 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9273 2.6251 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2038 2.7363 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6168 2.3262 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 5 9 1 0 0 0 0
+M CHG 3 1 -1 2 1 4 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9396 -0.0764 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2105 -0.0764 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9205 -0.4165 1.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3405 -0.4165 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8471 -1.4110 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8471 0.9744 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8471 -0.8127 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9705 0.2876 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2903 0.6134 -2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0503 0.9774 -3.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1040 0.2797 -4.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5602 0.9860 -5.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7446 2.0584 -5.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7822 2.0645 -4.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8718 3.0653 -6.4487 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0810 4.0006 -6.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8740 2.9586 -7.3767 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.4905 -1.1320 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9171 -1.4110 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4905 -2.3901 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4905 1.6745 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9171 0.9744 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4905 1.2533 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4904 -0.1126 3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4904 -1.7918 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9171 -0.8127 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0405 0.2876 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2203 0.6134 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5127 -0.6178 -3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3917 0.7229 -5.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 8 1 0 0 0 0
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+ 4 6 1 0 0 0 0
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+ 15 17 1 0 0 0 0
+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)C=O
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0494 -0.0869 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5760 0.5240 -1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9191 1.8707 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0305 2.7794 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5169 3.9838 -2.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7481 4.4010 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6212 3.4729 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1849 2.2297 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1719 5.8357 -2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3319 6.6704 -2.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6927 -1.0945 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6927 0.4603 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1194 -0.0869 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0825 2.5880 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1104 4.5995 -3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6592 3.7182 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8713 1.5446 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1774 6.1428 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 17 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(n1)ccc4ccc3
+ OpenBabel08191913483D
+
+ 25 28 0 0 0 0 0 0 0 0999 V2000
+ 3.4590 -0.0470 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7140 1.2190 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4020 1.2540 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6600 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6600 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4020 1.2540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6530 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6520 -0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3950 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8670 -1.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7390 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7390 -2.4250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 -1.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8670 -1.2220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4590 -0.0460 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7140 1.2190 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5284 -0.0121 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2575 2.1407 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1929 3.4538 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1929 3.4538 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2738 -3.3518 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2740 -3.3517 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4489 -2.1200 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5284 -0.0108 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2573 2.1408 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 2 0 0 0 0
+ 1 17 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 23 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC
+ OpenBabel08191913483D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0416 0.0408 0.0813 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8216 0.0408 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5018 0.7625 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0218 0.7625 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7203 0.6103 2.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1207 0.6409 2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0312 0.5193 3.6356 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7834 0.7903 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0935 0.9192 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7117 0.9129 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8082 1.1398 -1.6409 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5192 0.8610 0.9067 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7918 1.5160 1.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6568 2.4339 3.1685 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9374 2.3435 2.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5568 3.7513 2.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5865 3.4014 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5218 3.3518 4.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7584 4.6610 3.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3566 -0.5270 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2004 0.4744 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6106 1.0211 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0748 3.1874 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0473 2.5370 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9062 4.2162 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3367 4.6028 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8235 5.1380 3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2934 5.2287 4.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 19 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cnc2c(c1)cccc2
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -3.5610 -0.7440 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1350 -0.2620 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8300 1.1370 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5900 1.6170 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4500 0.7160 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2550 -0.6730 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0960 -1.1620 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3710 -1.5230 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6380 -0.9960 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8280 0.3850 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7670 1.2370 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6431 -1.3196 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8296 -1.3516 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2182 0.0986 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6428 1.8329 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2922 -2.2095 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2364 -2.5835 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4803 -1.6489 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8212 0.7812 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9273 2.2948 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(N=Nc2ccccc2)ccc1N
+ OpenBabel08191913483D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0849 -0.0526 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6116 -1.1394 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9546 -1.2273 -2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2514 -0.9993 -2.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6155 -1.1068 -3.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8904 -0.9023 -4.3065 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7796 -0.6210 -3.4431 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0566 -0.4151 -3.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0504 -0.1323 -2.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3598 0.0817 -3.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7023 0.0048 -4.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7254 -0.2768 -5.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4184 -0.4654 -5.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6212 -1.4181 -4.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3129 -1.6249 -4.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0233 -1.5356 -3.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4111 -1.7665 -2.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7283 -0.1533 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7283 0.8670 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1549 -0.0526 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9923 -0.7360 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7927 -0.0816 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1078 0.3057 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7166 0.1619 -4.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9905 -0.3456 -6.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6675 -0.6532 -5.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8776 -1.4965 -5.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4391 -1.8528 -5.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1262 -1.9916 -3.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6590 -1.7015 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c(C)ccc2c1cccc2
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9321 0.0524 0.0514 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3021 0.0524 0.0514 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9152 0.3555 1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0371 -0.3110 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6453 0.2092 -2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5389 1.2271 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3237 -0.2189 -3.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3490 -1.1339 -3.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7647 -1.6709 -2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1009 -1.2398 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5179 -1.7405 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5390 -2.6555 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1893 -3.0984 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8229 -2.6093 -2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6375 0.8066 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8077 2.0924 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3852 1.5056 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0284 0.1829 -4.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8332 -1.4420 -4.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0279 -1.3997 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8371 -3.0273 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9744 -3.8222 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3475 -2.9419 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 23 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC([N+](=O)[O-])(CO)Br
+ OpenBabel08191913483D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0929 -0.0038 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6196 0.9985 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1263 2.3577 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5963 2.3577 -0.4702 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.2093 3.1527 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2813 1.4695 0.3164 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6196 3.4306 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8004 3.4306 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4729 2.7269 1.3405 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4504 0.9985 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1337 2.5364 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 4 1 6 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ -1.1854 0.6131 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8656 0.0968 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3856 0.0968 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1293 1.1513 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4728 0.7213 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3306 -0.3092 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7827 2.1115 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1ccccc1O
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(=O)Nc1c(CC)cccc1CC
+ OpenBabel08191913483D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+ -0.1484 -1.4828 -2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8475 -0.9734 -3.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7379 0.3273 -3.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5249 -1.1844 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5572 -3.8227 -3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0062 -3.9745 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7097 -2.9644 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3825 -4.5446 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1586 -3.1161 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4645 -1.3018 -4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4136 1.0257 -3.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4992 1.7773 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c(OCC1CO1)ns2
+ OpenBabel08191913483D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ -2.5930 0.4650 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3760 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.4230 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0410 -0.5280 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5530 1.3510 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0509 3.7407 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8428 3.4283 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2153 3.6643 -2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4481 2.2363 -2.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5961 0.8355 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2146 -1.5705 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9424 -2.4801 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7348 2.4047 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6466 3.5181 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2128 4.7777 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7420 3.7452 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4939 4.2146 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7802 4.0493 -2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 23 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCN=C(N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CO)CO
+ OpenBabel08191913483D
+
+417420 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCO1
+ OpenBabel08191913483D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC
+ OpenBabel08191913483D
+
+ 58 61 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(=C)Cl
+ OpenBabel08191913483D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9920 0.0902 -0.0424 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C
+ OpenBabel08191913483D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9459 -0.0565 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9459 -1.6821 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4393 -0.6601 -2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9460 -1.0192 -4.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4560 -2.3548 -4.4781 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9460 -2.7020 -5.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9460 -3.3431 -3.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3213 -3.2038 -3.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8150 -4.1348 -2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2118 -5.0899 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6055 -6.3364 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5669 -6.4846 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6339 -4.7259 -4.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8474 -7.0262 -2.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0159 -1.6821 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5893 -2.6542 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6307 -0.6601 -2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5893 -0.2998 -4.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0160 -1.0192 -4.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0160 -2.7020 -5.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5893 -3.6742 -6.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5893 -1.9826 -6.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4415 -3.1868 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6875 1.1415 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9191 -7.1449 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4219 -4.8497 -4.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0991 -4.8251 -5.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0747 -7.5643 -3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5693 -9.3967 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4205 -8.8958 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8554 -9.4769 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 23 1 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CC[C@@H](N(C)C)C)C
+ OpenBabel08191913483D
+
+ 30 29 0 0 1 0 0 0 0 0999 V2000
+ 1.0348 -0.0877 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5448 -0.3487 1.3279 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9252 -0.3487 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4319 -1.4326 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9252 -2.7864 0.8604 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.4153 -3.0475 2.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9253 -4.3568 2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9253 -1.9992 3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4319 -3.8703 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0348 -1.6580 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6781 0.8653 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6781 -0.8507 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1048 -0.0877 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2819 -0.5387 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2819 0.6043 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5019 -1.4326 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0752 -1.2426 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1448 -2.7864 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1447 -4.3568 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2819 -4.5468 3.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2819 -5.1198 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1447 -1.9992 3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2819 -1.0462 2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2819 -2.1892 4.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0752 -3.6803 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0752 -4.8234 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5019 -3.8703 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6781 -2.4210 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1048 -1.6580 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6781 -1.8480 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 28 1 0 0 0 0
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+ 10 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O
+ OpenBabel08191913483D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+ 2.3116 0.0833 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0466 1.3088 0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5166 1.3088 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1979 0.7261 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5758 0.7148 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4025 -0.0045 -1.9848 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3076 1.2960 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1924 1.8868 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3978 2.6110 2.7567 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0716 -1.1839 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7044 -2.2873 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2100 -2.5547 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7864 -3.7081 0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6547 2.3421 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8131 -1.4873 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1236 -0.9956 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2394 -3.1793 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9629 -1.9838 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6959 -1.6916 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(/C=N/c1ccc(cc1C)Cl)C
+ OpenBabel08191913483D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0679 -0.0312 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2672 1.7984 -1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7058 3.0382 -1.2700 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5509 3.4826 -2.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4678 4.7469 -2.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3990 5.2247 -3.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4195 4.4042 -4.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5367 3.1422 -3.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6031 2.6538 -2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7119 1.2254 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5943 4.9854 -5.3718 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9330 2.2947 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7112 -0.5639 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7113 -0.5068 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1379 -0.0312 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5257 1.1137 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6601 5.3829 -2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3161 6.2133 -4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3580 2.5249 -4.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6520 1.0827 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6441 0.5658 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9168 1.0145 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5704 1.9227 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9970 2.3982 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4902 3.2479 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1cccc(c1C)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9758 0.0652 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2019 0.0652 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9369 -0.6024 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4857 -1.8725 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4119 -2.5918 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6623 -3.8089 3.0439 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1920 -4.3532 4.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6630 -4.4490 2.3594 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.2523 1.0135 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3302 -0.1036 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5568 -2.3178 4.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5158 -2.0071 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7315 -2.7408 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2230 -3.5403 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913483D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0816 0.0450 0.0363 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4516 0.0450 0.0363 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1256 -1.1224 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5280 -1.1415 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2186 -2.3398 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5176 -3.5438 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1204 -3.5436 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4392 -2.3457 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9697 -2.3499 -0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7385 -2.3431 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4255 -2.9491 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4430 -1.7446 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5330 -1.1695 2.0528 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.9323 -0.6281 2.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9029 -1.1842 2.0430 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 10.9866 -2.4360 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0696 -0.2188 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0509 -4.4714 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5822 -4.4683 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4623 -3.2347 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4573 -1.4681 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8815 -3.4051 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3501 -3.4199 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9121 -1.2721 1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4835 -2.8959 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5091 -2.0110 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 20 30 1 0 0 0 0
+M CHG 4 1 -1 2 1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O
+ OpenBabel08191913483D
+
+111117 0 0 0 0 0 0 0 0999 V2000
+ 1.0109 -0.0506 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5376 1.2722 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8806 1.9721 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6113 1.4145 2.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3740 3.3880 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4025 3.8190 2.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3852 2.8107 3.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4026 3.1349 5.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4383 4.4900 5.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4545 5.4805 4.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4391 5.1384 3.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4673 6.2661 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0169 5.7794 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8263 4.5271 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6144 4.1790 -0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3077 4.7954 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5529 5.1833 2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7970 6.7541 2.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2373 4.0643 2.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2726 3.1756 1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4491 3.9837 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1[nH]nc(n1)N
+ OpenBabel08191913483D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)nc1c(c2)cccc1
+ OpenBabel08191913483D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1
+ OpenBabel08191913483D
+
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+ 28 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCC
+ OpenBabel08191913483D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9924 -0.0386 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1843 4.4761 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4177 3.5218 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2110 4.7671 5.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6377 4.0067 5.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
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+ -0.8869 0.8785 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0936 6.3338 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C
+ OpenBabel08191913483D
+
+ 40 41 0 0 1 0 0 0 0 0999 V2000
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+ -1.0824 -3.3782 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1
+ OpenBabel08191913483D
+
+ 64 67 0 0 0 0 0 0 0 0999 V2000
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+ 32 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC1C(Cl)C(Br)C(C(C1Br)Br)Br
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9427 -0.0713 0.0405 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9027 -0.0713 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCNCCNCCNCCNCCN
+ OpenBabel08191913483D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCCCCO1
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc(c1)Cl
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3
+ OpenBabel08191913483D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1cc2OCOc2cc1O
+ OpenBabel08191913483D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=S)Nc1ccccc1
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCc1cccc(c1)CN
+ OpenBabel08191913483D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9780 0.0397 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4880 -0.5199 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCc1ccc(cc1)CN
+ OpenBabel08191913483D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC/C(=C/c1ccccc1)/C=O
+ OpenBabel08191913483D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(CC(=O)O)N=O
+ OpenBabel08191913483D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3
+ OpenBabel08191913483D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C
+ OpenBabel08191913483D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913483D
+
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+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(=O)OC(C)C
+ OpenBabel08191913483D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9973 -0.0529 0.0848 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7773 -0.0529 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2840 -0.4531 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0146 0.3460 -1.9566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9409 -1.7200 -1.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4143 -2.0939 -3.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9076 -1.1023 -4.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9343 -2.0939 -3.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1340 0.9268 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1340 -0.7509 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0576 -3.0736 -3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2643 -0.1225 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2643 -1.3840 -5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8376 -1.1023 -4.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2909 -2.7919 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2909 -2.3756 -4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2909 -1.1141 -2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)nc([nH]2)C
+ OpenBabel08191913483D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0859 0.0295 0.0418 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8659 0.0295 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5531 1.2271 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7544 -0.3665 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.0174 2.1676 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccccc1
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9463 0.0738 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@H]([N+](=O)[O-])[C@H](O)C
+ OpenBabel08191913483D
+
+ 20 19 0 0 1 0 0 0 0 0999 V2000
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+ -0.7247 2.0548 5.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 4 1 6 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(CBr)(CBr)CO
+ OpenBabel08191913483D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ -3.0870 0.6440 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7900 0.4300 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0240 -0.0969 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O
+ OpenBabel08191913483D
+
+ 86 88 0 0 0 0 0 0 0 0999 V2000
+ 0.9844 0.0702 0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 39 86 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9089 0.0339 0.0234 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 16 1 18 -1 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C
+ OpenBabel08191913483D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(cc1)C#N
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccc(nc1)C
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2
+ OpenBabel08191913483D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0765 -0.0640 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0233 -1.0791 3.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4231 -0.6189 3.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7364 0.2149 2.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7474 -0.8203 3.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4710 -2.3620 5.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1307 -2.7625 5.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1034 -2.1977 4.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6787 -2.6209 5.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2586 -2.8209 6.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9036 -3.5004 6.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 30 1 0 0 0 0
+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)/C=C/c1ccccc1
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9065 -0.0352 0.0053 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2765 -0.0352 0.0053 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0115 0.6334 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3313 1.2521 -2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0913 1.9434 -3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8049 3.2435 -3.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4912 3.6628 -4.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5615 3.0673 -5.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0815 0.6334 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2613 1.2521 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1263 3.8735 -3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1170 4.5222 -5.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1857 3.5424 -5.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6050 1.2323 -5.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3893 0.3262 -3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)[C@@H]1CC=C(C(=O)C1)C
+ OpenBabel08191913483D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ -1.0089 -1.6647 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7469 -2.4388 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7212 -1.4899 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5301 -0.0749 3.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O
+ OpenBabel08191913483D
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
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+ 28 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3
+ OpenBabel08191913483D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cnc2c(c1)ccc1c2cccc1
+ OpenBabel08191913483D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9099 0.0396 0.0178 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3763 2.1675 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1
+ OpenBabel08191913483D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(CCl)O
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F
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+ 44 47 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+ 0.6196 -0.7279 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6196 -0.3515 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.0472 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6005 1.3523 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8262 2.0330 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6195 2.7697 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0462 1.7846 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O
+ OpenBabel08191913483D
+
+ 50 54 0 0 0 0 0 0 0 0999 V2000
+ 0.9553 0.0470 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4820 -0.5777 1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8250 -1.9277 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1710 -2.7978 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5551 -2.3116 2.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6003 -3.2275 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8594 -1.0291 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9266 -5.0714 2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6733 -3.7422 3.4427 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0589 -7.3504 5.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4853 -7.3651 2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1767 -4.1958 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4518 -6.9496 3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9770 -4.5604 4.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3548 -3.7816 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7731 -2.3538 3.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2156 -3.7722 3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3475 -6.7347 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6132 -6.8051 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5965 -8.1918 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5504 -2.8551 3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC
+ OpenBabel08191913483D
+
+ 43 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0400 -0.0614 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9866 -2.7472 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4933 -3.8519 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5366 -0.2995 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3433 -1.8018 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1366 -2.2076 -3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5633 -3.8519 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1366 -4.7972 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3433 -2.6684 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3433 -4.3914 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0834 -3.6138 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nnc(s1)S
+ OpenBabel08191913483D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9827 0.0468 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2477 -0.9564 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2749 -0.6602 -1.5781 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6113 -2.2874 -2.0728 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5676 -2.9911 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4038 -2.3273 -0.8509 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4615 -4.7817 -1.7993 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4727 0.7429 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0027 0.0468 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6615 -5.2551 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1
+ OpenBabel08191913483D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 0.3515 2.4200 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4785 1.3639 3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9284 2.2579 3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6020 0.5351 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3553 -0.9539 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2279 -0.5211 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3751 5.1245 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4221 5.9750 3.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8686 5.2748 5.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1c(C)n(n(c1=O)c1ccccc1)C
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -1.0608 -1.3974 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8225 -2.3063 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1375 0.3192 4.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3582 2.0925 6.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2537 1.6208 5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7454 -3.3192 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4064 -2.2240 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3836 -0.7290 8.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5237 3.1363 6.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2660 2.3087 4.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2463 -1.4570 3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1392 -2.7600 4.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1177 -1.3039 5.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(C(Cl)(Cl)Cl)O
+ OpenBabel08191913483D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9505 -0.0628 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2405 -0.8780 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6077 -0.4772 -2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3578 -0.6928 -2.6438 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2823 -1.4991 -3.5544 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1777 1.2297 -2.6649 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5836 -2.2397 -0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9505 -0.0628 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8115 -0.7484 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1711 -2.9529 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 6 1 0 0 0 0
+ 7 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2
+ OpenBabel08191913483D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+ -0.0380 2.1538 2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5460 3.0588 4.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0334 3.3644 4.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7642 2.5726 5.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2485 2.9487 7.3063 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1540 3.5233 8.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7081 3.8484 9.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6235 3.7286 7.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2617 3.2688 6.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7330 -0.1231 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0407 2.2281 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1905 4.4106 5.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4088 3.0906 3.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8113 2.7876 5.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6071 1.5263 5.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2623 2.8109 7.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7125 4.3902 7.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0699 2.7866 7.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1228 4.1534 8.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0437 3.7074 6.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(CC(=O)C)CC(=O)C
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9946 0.0894 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2207 0.0894 -0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9307 -0.2291 1.1434 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1957 -0.5588 2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5629 -1.9640 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0925 -2.1491 3.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2968 -3.1478 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4007 -0.2291 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9074 -1.2422 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6381 -0.8619 -0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5402 -2.7101 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4542 0.1397 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1437 -0.5082 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2492 -3.2086 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8362 -3.0193 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6177 -4.0488 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7574 0.7454 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7574 -0.4904 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9029 -3.0783 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4762 -2.8170 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9830 -3.2685 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913483D
+
+ 41 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9726 -0.0891 0.0363 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3426 -0.0891 0.0363 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0776 -1.0128 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2260 -0.5222 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1077 -1.5288 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7678 -2.7899 2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5885 -3.1958 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7348 -2.2908 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6408 -3.7391 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9620 -3.8472 2.3360 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1937 -3.2647 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8356 -2.6024 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3683 -6.4325 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0927 -6.7457 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1149 -5.7830 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3819 -4.5441 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6753 -4.2816 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6635 -5.2181 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1059 -4.8579 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7095 -3.8119 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9302 -3.3848 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6431 -4.0930 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0112 -5.1548 -2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7636 -5.5520 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4279 0.5233 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1202 -1.2489 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3267 -4.2331 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7850 -2.6188 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7534 -3.3630 3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3935 -2.7754 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8932 -2.6659 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0877 -6.0795 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(=O)Nc1snc2c1cc(Cl)cc2
+ OpenBabel08191913483D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0885 -0.0180 0.0430 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8685 -0.0180 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3751 -0.0341 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1058 0.9143 -1.8163 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0200 -1.1468 -2.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1749 -2.2438 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0635 -2.1655 -1.0724 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6179 -3.3701 -0.7791 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4558 -4.2731 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4732 -3.5289 -1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5046 -4.2282 -2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5019 -5.5788 -2.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8105 -6.4569 -3.4523 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5240 -6.2834 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5138 -5.6678 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2251 0.8613 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2251 -0.8859 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3600 -1.1576 -3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2816 -3.6936 -3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5545 -7.3527 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7615 -6.2471 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1ccnc1S
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9244 0.0401 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4344 -1.2582 -0.5366 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9718 -2.4387 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3261 -3.3962 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5384 -2.7940 -1.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4712 -1.5232 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4792 -0.2896 -2.2975 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5677 0.2069 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5677 0.8183 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9944 0.0401 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7474 -2.5850 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4941 -4.4512 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1464 0.9537 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 9 1 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0448 0.0299 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5715 1.3470 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0781 1.8297 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5981 1.8297 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3947 2.9095 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7634 2.5182 1.5128 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7799 1.1097 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4502 0.6746 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1684 -0.6881 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1922 -1.5741 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5055 -1.1441 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8333 0.2069 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5839 -2.1405 1.3835 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.7545 -1.7764 1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2809 -3.4759 1.3401 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0448 0.0299 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9281 1.9997 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4985 1.3470 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7215 2.8222 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7215 1.1769 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0504 3.9203 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5739 3.1374 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1555 -1.0320 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9807 -2.6227 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8515 0.5356 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 15 1 0 0 0 0
+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC#CCO
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9402 0.0343 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4669 -1.2326 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9736 -2.3119 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4082 -3.2378 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9148 -4.3171 -2.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1091 -5.5238 -1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9402 0.0343 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8236 -1.4274 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6031 -1.2326 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1967 -4.4781 -3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8433 -4.0065 -2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7803 -5.3733 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 3 0 0 0 0
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+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCc1ccccc1
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0506 -0.0727 -0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3406 -1.2434 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9761 -2.2911 0.6672 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1794 -1.2434 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6860 -0.1812 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1794 1.1830 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0307 1.3529 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4415 2.7029 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3573 3.7430 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5666 3.4978 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9822 2.2127 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0506 -0.0727 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5360 -1.0307 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5360 -2.2037 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7560 -0.1812 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3294 -0.3939 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6028 0.5373 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4708 2.8945 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0733 4.7246 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1985 4.3186 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9615 2.0401 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913483D
+
+ 27 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9346 -0.0150 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1608 -0.0150 -0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8958 0.6901 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4472 1.9573 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9872 2.6725 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9996 2.0528 -3.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C
+ OpenBabel08191913483D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(N=O)CC
+ OpenBabel08191913483D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0401 0.0841 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(COC(=O)CCCCC(=O)OCC(C)C)C
+ OpenBabel08191913483D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1nc(O)nc(c1)C(=O)O
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ 11 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C(COC[C@@H]1OC1)CCOC[C@@H]1OC1
+ OpenBabel08191913483D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1nsc2c1cc(OCC1CO1)cc2
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN=[N+](CC)[O-]
+ OpenBabel08191913483D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0032 0.0011 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4965 -1.2309 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9865 -1.2135 2.0179 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2360 -1.2106 2.2501 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1912 -1.2246 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0651 0.0174 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6926 -1.1944 3.5417 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6465 0.8810 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6465 -0.0116 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0732 0.0011 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5735 -1.2309 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8532 -2.1108 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8064 -2.0975 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6562 -1.2362 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6001 0.0290 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7604 0.0072 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4500 0.8903 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 4 1 7 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(=O)Nc1snc2c1cc(Cl)cc2
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9973 0.0248 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4907 -1.6063 2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2400 -2.2902 3.2369 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8458 -0.2227 2.8005 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6909 0.5684 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6025 0.6819 0.5773 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4613 1.5765 0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8253 3.0560 5.2781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6233 3.2914 2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1517 3.0180 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6407 0.4561 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6407 0.5989 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0673 0.0248 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5793 -1.4035 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8473 -1.8349 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6407 -3.2245 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0673 -2.2191 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5058 0.1885 3.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8012 1.2463 4.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3926 4.0263 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5522 3.5266 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc(c1)C(F)(F)F
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4707 2.5271 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2258 2.6101 1.0820 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2446 2.5866 -1.0896 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6055 3.5370 -0.0280 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4767 0.0099 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913483D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0460 0.0424 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3110 0.8270 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6910 0.2959 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2347 1.0077 2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3406 0.3908 3.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5112 0.0201 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8159 -0.8575 4.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8389 2.2425 2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1591 2.8372 2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7466 2.1220 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5929 4.2102 2.4948 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.4682 2.9909 4.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5360 -0.5020 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0321 -0.7022 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6645 1.0963 4.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1874 -0.6853 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2898 -0.4141 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8806 0.8989 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9918 -0.5966 4.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5944 -1.2918 4.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4920 -1.5630 3.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5186 2.5595 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2056 2.5576 4.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1676 3.9436 4.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=O)c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0378 -0.0226 0.0898 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8178 -0.0226 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4532 -0.7481 -0.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5778 0.8452 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7384 1.5119 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5396 1.8967 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1132 1.9685 3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9261 1.3478 3.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1496 0.8314 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4740 1.2312 4.7395 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.1600 1.6890 5.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2861 0.6112 5.0248 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.0048 1.7173 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5621 2.1468 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6669 2.4848 3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1912 0.4144 2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCc1cc(OC)c2c(c1)OCO2
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9460 -0.0819 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2658 0.4649 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2542 0.4649 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7608 -0.3020 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3150 0.3615 3.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6567 -0.3590 4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2451 0.2780 5.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5759 -0.4812 6.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3949 -1.6988 4.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8172 -2.3374 3.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4909 -1.6719 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6773 -3.6751 3.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0938 -3.8489 5.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6721 -2.6126 5.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4110 -0.5119 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8008 0.8949 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6108 1.4728 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6108 -0.0033 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4817 1.4175 3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2802 -1.2423 6.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6908 -0.9353 7.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0060 0.1621 7.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0532 -2.1723 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8088 -4.6417 5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2510 -4.0973 5.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccccc1SCSc1ccccc1N
+ OpenBabel08191913483D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9167 2.4518 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3787 1.5341 1.4161 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9577 2.5106 2.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5806 1.9015 4.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4387 2.6637 5.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1885 3.8930 2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.0004 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1655 1.8746 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4475 3.3805 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3983 0.8474 4.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1551 2.1922 6.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5660 4.6257 6.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1637 5.7051 3.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6646 3.9321 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7181 5.4944 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(c1ccccn1)C
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9443 -0.0751 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1705 -0.0751 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8805 -0.6626 -1.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1455 -1.2709 -2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0795 -0.5539 -2.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2619 -1.1338 -3.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5801 -2.4165 -4.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6753 -3.0504 -3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4484 -2.5090 -2.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3505 -0.6626 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8814 0.4377 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5795 -0.6086 -4.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0185 -2.9052 -4.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9213 -4.0289 -3.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7072 0.3459 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7072 -1.1891 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7072 -1.1446 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(-c3ccccc3C2)c1
+ OpenBabel08191913483D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0671 -0.0324 0.0667 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0974 -1.9573 -2.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9441 -1.2001 -3.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3565 -0.0520 -2.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4858 0.5713 -3.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2324 1.7207 -3.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2499 2.0938 -4.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5335 1.3338 -5.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7978 0.1941 -5.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7784 -0.1871 -4.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8207 -1.3527 -4.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5571 0.2529 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0156 2.3122 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCNCCCCN(N(N=O)O)CCCN
+ OpenBabel08191913483D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
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+ -3.2816 -2.6187 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1149 -3.0751 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC=C(C)C
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913483D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOCOCC
+ OpenBabel08191913483D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ 7 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O
+ OpenBabel08191913483D
+
+133141 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C
+ OpenBabel08191913483D
+
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+$$$$
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+> <Mutagenicity>
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C
+ OpenBabel08191913483D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(C(C)(C)C)CCO
+ OpenBabel08191913483D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC1=C(Br)C(=O)OC1O
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913483D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C
+ OpenBabel08191913483D
+
+ 66 67 0 0 0 0 0 0 0 0999 V2000
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+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O
+ OpenBabel08191913483D
+
+ 41 45 0 0 0 0 0 0 0 0999 V2000
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC1(C(=O)NCNC1=O)c1ccccc1
+ OpenBabel08191913483D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9787 -0.0554 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4720 1.3309 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5980 1.3309 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0239 3.4177 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6410 -0.3294 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2444 1.0371 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2
+ OpenBabel08191913483D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0429 -0.0695 -0.0577 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4129 -0.0695 -0.0577 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 19 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1
+ OpenBabel08191913483D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9375 0.0062 -0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2275 -0.6207 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8629 -1.1818 1.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2925 -0.6207 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7604 -1.2428 -0.2498 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2977 -1.2340 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9861 -0.4132 -1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8461 -2.3607 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2361 -1.9072 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2082 -0.9436 2.5114 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4151 -0.9575 4.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4284 0.4540 1.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7884 -1.3632 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7225 -2.8655 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9100 -1.0038 3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9546 0.4488 3.6461 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0583 1.1847 3.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6243 2.4570 4.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3312 2.4546 3.9188 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0662 1.2620 3.6478 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6838 0.3747 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0782 -3.0999 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7143 -2.7554 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0855 -2.1782 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7109 -3.1529 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0724 -3.3709 2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3379 -3.1303 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2669 -1.5083 4.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0978 -1.3037 3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0665 0.8331 3.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2300 3.3066 4.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCC[C@@H](C1)C
+ OpenBabel08191913483D
+
+ 21 21 0 0 1 0 0 0 0 0999 V2000
+ 0.9643 0.0827 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1904 0.0827 -0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9004 -0.7101 -0.9834 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5991 -0.8117 -2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2479 -2.2369 -2.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3995 -3.1561 -2.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7651 -3.0247 -0.9699 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0555 -1.5600 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7482 -3.5838 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4682 -0.5159 -2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7697 -0.1742 -2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0669 -2.2810 -3.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3687 -2.5470 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2494 -2.8827 -3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1150 -4.1678 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6319 -3.6310 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2756 -1.4636 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8862 -1.2448 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5692 -4.6140 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1212 -3.4984 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8338 -3.0352 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 10 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N
+ OpenBabel08191913483D
+
+ 78 80 0 0 0 0 0 0 0 0999 V2000
+ 0.9251 0.0584 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3218 -1.2174 -1.1647 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9251 -0.8739 -2.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4185 0.4860 -3.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9252 1.5574 -2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4452 1.5574 -2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0806 2.6019 -2.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1802 0.3494 -1.9350 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3419 -3.0605 -1.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5550 -1.8975 -3.9030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9425 -0.6784 -4.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8861 -0.0471 -5.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5154 0.1062 -6.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2274 0.3859 -5.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6317 -1.0327 -5.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3119 -1.6640 -4.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1127 -0.8780 -3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6369 -1.5615 -2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(C)(C)C
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ 7 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO
+ OpenBabel08191913483D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)Cc1ccccc1
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O
+ OpenBabel08191913483D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC(=O)c1ccccc1
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 1.0942 1.5646 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -3.5720 -0.7800 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1660 -0.2420 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9240 1.1540 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6520 1.6760 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4730 0.7970 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2440 -0.6060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0880 -1.0870 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3470 -1.4920 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6410 -1.0270 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8720 0.3660 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8240 1.2410 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1042 -2.9416 0.0354 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0502 -3.7215 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1791 -3.4213 0.0377 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.7395 -1.3807 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7101 -1.3763 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2655 0.0348 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7583 1.8238 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5059 2.7360 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2575 -2.1432 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4628 -1.7122 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8750 0.7382 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0251 2.2918 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 12 14 1 0 0 0 0
+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccccc1C
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0668 -0.0742 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6102 0.3325 1.2305 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5654 0.6843 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3657 0.1803 3.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2731 0.4852 4.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3775 1.2707 4.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5561 1.7707 3.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6683 1.4903 1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8734 2.0720 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0668 -0.0742 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3926 0.3912 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5201 -0.4433 3.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1124 0.1086 5.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0852 1.4897 5.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4039 2.3919 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9506 1.2806 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0427 2.6987 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7729 2.6513 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(/C=C/C(=O)O)ccc1O
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0235 -0.0025 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5502 -0.1604 1.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2088 0.9245 2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2442 0.8082 3.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5980 1.9847 4.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1102 1.9077 5.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2214 0.7012 6.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7335 0.6242 7.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8374 -0.5029 8.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0958 1.8116 8.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4897 3.2120 3.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0178 3.2993 2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3407 2.1571 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8459 2.2566 0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6669 0.9246 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6669 -0.8105 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0935 -0.0025 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3146 -0.1453 3.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3832 2.8024 6.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9483 -0.1935 5.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4327 1.7610 9.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7738 4.0998 4.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0723 4.2560 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1055 1.4301 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C
+ OpenBabel08191913483D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ -1.2230 -0.3320 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0010 -0.9430 0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2110 -0.3350 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1870 1.1520 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0060 1.7530 0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1870 1.1560 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0354 1.5272 1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0459 0.0333 2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2363 -0.5722 1.4534 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7930 0.3982 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9325 0.5927 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9569 1.5953 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1406 -1.6937 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5250 -2.6185 -0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0762 -0.2002 3.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0027 -1.9344 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1903 1.3458 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0418 1.5884 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9158 1.9737 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8311 1.9679 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8346 -0.4133 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7444 0.0334 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8881 1.3350 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5453 -0.3274 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0144 -2.1905 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6400 -2.5571 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7903 0.2405 4.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0836 -1.2518 3.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9567 0.2463 3.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1
+ OpenBabel08191913483D
+
+ 41 45 0 0 0 0 0 0 0 0999 V2000
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+ 0.3524 1.0283 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6710 2.3233 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1000 3.3797 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0084 4.3444 2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2010 3.1670 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5910 1.8465 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7820 0.7354 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1222 -0.5216 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4239 -1.4853 1.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1944 -0.7607 2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0047 0.3477 2.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6657 1.6034 2.5681 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4749 2.7164 3.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1404 0.0521 3.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4756 -1.2351 3.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7366 -2.3158 3.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6060 -2.1309 2.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2465 4.2938 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6623 5.5816 -2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2771 3.2706 -2.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8702 2.8128 -1.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0192 4.3234 3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5634 5.2582 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4743 2.6342 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4893 2.6803 4.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0500 3.6449 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7418 0.8492 4.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3422 -1.4255 4.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0473 -3.3098 3.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0451 -2.9693 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2166 5.8427 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3838 6.3671 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4086 5.4414 -3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 3.1671 -3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1
+ OpenBabel08191913483D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0661 0.0474 0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3370 0.0474 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0970 0.0017 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4168 -0.0393 2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0075 -0.0876 3.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3130 -0.1022 4.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0970 0.0932 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9547 -0.1206 4.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6641 -0.0960 4.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9170 -0.0471 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0677 -0.0176 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3343 -0.0339 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4084 -0.0031 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6868 -0.0197 1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9475 -0.0681 3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9329 -0.0991 4.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5987 -0.0832 3.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5828 -0.1168 4.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1670 0.0017 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2227 0.0334 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5025 0.0047 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9610 -0.0811 3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1490 -0.1354 5.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7766 -0.1604 5.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 31 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
+ OpenBabel08191913483D
+
+ 46 49 0 0 0 0 0 0 0 0999 V2000
+ 1.0684 -0.0360 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2355 -0.0360 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7555 -0.0360 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1520 -0.1519 -1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3040 -1.1883 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7288 -0.6909 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5568 0.8274 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3020 1.2433 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6644 2.2723 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7870 -1.5824 2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4482 -1.0226 3.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1695 0.4672 3.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4125 1.1589 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2111 2.6747 2.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2622 3.0625 4.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8286 1.0048 4.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6185 0.6971 6.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9692 2.6496 6.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9617 4.0847 4.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5838 -0.6714 5.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3572 3.5793 6.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1269 3.2521 8.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(C)(C)C
+ OpenBabel08191913483D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0616 0.0606 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5550 -0.8406 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5550 -1.2274 3.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7050 1.0570 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7050 -0.3015 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5150 -0.8406 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9116 -1.8371 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5150 1.0893 2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9116 -2.2239 3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9116 -0.8653 4.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5150 -1.2274 3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9383 -1.3227 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9383 0.3081 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9383 0.0359 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1
+ OpenBabel08191913483D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ -5.0270 1.5950 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6960 0.3680 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9720 -0.7790 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5600 -0.7700 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8820 0.4690 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6530 1.6540 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4320 0.4720 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6800 1.6800 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4580 -1.9700 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8060 -1.9720 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5650 -0.7700 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6420 1.6460 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0180 1.6040 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5946 2.4989 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7645 0.3366 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4841 -1.7142 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1635 2.6020 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9315 -2.9015 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3222 -2.9080 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5743 2.5116 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9114 -0.0429 -0.0177 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2814 -0.0429 -0.0177 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0164 -1.1752 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4966 -4.1568 -4.5484 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 18 1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H](CN(C[C@H](O)C)N=O)O
+ OpenBabel08191913483D
+
+ 26 25 0 0 1 0 0 0 0 0999 V2000
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+ 4.7473 -1.5455 2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6567 -0.8001 4.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0137 0.2000 2.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.1751 0.6482 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.0228 2.8178 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2925 2.7133 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9501 3.6285 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8507 -3.2511 4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(COC(=O)c1ccccc1N)C
+ OpenBabel08191913483D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0067 0.0666 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3698 3.3976 1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1779 4.1619 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6643 5.4373 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5903 5.9498 2.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0216 5.1915 3.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4532 3.8963 3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9894 3.1533 4.2737 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0199 -0.8619 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6501 1.0588 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0767 0.0666 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8567 -1.8542 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6501 -1.0344 3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0767 -0.3808 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2280 3.7746 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0959 6.0262 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9729 6.9255 2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3405 2.2165 4.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3766 -1.2006 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3766 -1.5155 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3766 0.1304 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913483D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 0.9390 0.0623 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C
+ OpenBabel08191913483D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0803 -0.0322 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5736 1.3743 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0016 2.6238 -3.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7733 0.7639 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1274 5.5272 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8929 6.3907 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7236 -0.3598 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0259 3.9957 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1472 3.8121 -5.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9540 0.2551 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1375 0.6074 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9129 1.4753 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9040 2.1658 -4.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8002 3.7584 -4.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0405 3.4384 -5.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5723 6.7084 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8157 6.7521 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2
+ OpenBabel08191913483D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0212 0.0970 -0.0120 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.1262 -1.1496 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8814 -2.3509 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4917 -3.5440 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2
+ OpenBabel08191913483D
+
+ 41 45 0 0 0 0 0 0 0 0999 V2000
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+ -0.9382 0.9513 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3104 1.4271 -1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6889 5.4173 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6149 7.9616 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0087 0.0702 0.0707 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3787 0.0702 0.0707 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C(Cc1ccc(cc1)Cl)N
+ OpenBabel08191913483D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0617 -0.0785 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5884 1.2426 0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9315 1.9331 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9314 4.2552 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0753 4.6262 -1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4445 4.1485 -3.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3128 2.7957 -3.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7927 2.2071 -4.8498 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0452 3.3473 1.6359 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7051 -0.4348 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7051 -0.7177 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1317 -0.0785 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7814 3.7036 2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5748 5.2507 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0014 4.2552 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1759 5.6668 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8238 4.8148 -3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3561 0.8775 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9740 1.7393 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3852 4.2962 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3852 3.0076 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1
+ OpenBabel08191913483D
+
+ 38 43 0 0 1 0 0 0 0 0999 V2000
+ 4.6030 -0.0820 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1160 1.2160 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7520 1.4570 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8660 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4030 0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4260 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0830 -1.7980 -0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.4010 -2.0500 -0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.7400 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3081 -2.2742 -1.3356 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8270 -0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6980 -1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0460 -1.2630 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5790 0.0220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7560 1.1260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3590 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4880 2.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1410 1.8690 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4137 5.1396 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9879 4.9366 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4509 3.6003 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0251 3.3973 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6596 -0.2507 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7999 2.0389 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3813 2.4607 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3088 -2.2765 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1256 -2.1571 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1548 -1.7090 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3036 -2.4567 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7038 -2.1069 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6408 0.1540 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1751 2.1105 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0740 4.2977 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3277 5.7786 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1112 2.7583 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3648 4.2393 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913483D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0534 -0.0477 0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5003 -3.5104 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4731 -3.3406 2.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8475 -2.0349 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8627 -4.7717 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1448 -6.4875 -1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2218 -7.9557 -3.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9368 -0.8083 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4899 -1.0309 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2502 -1.4983 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5864 -2.1033 3.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3918 -5.6198 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4497 -2.1501 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7933 -8.5951 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5048 -4.8482 -3.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C
+ OpenBabel08191913483D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0763 0.0175 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3663 -0.6214 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0739 -0.6214 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7940 0.0265 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3140 0.0265 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0026 -0.2614 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0864 -1.2693 2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3963 -0.2684 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0474 0.0396 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3245 0.3093 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9845 0.3075 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4406 0.0575 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2174 -0.2051 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6465 -0.5081 -2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2318 -0.5553 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0892 -0.8844 -3.6806 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.3663 -1.0171 -4.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2620 -0.7899 -3.3062 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6674 -1.3708 -5.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4436 0.5257 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9009 0.2825 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2825 -0.1810 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2552 -0.1520 -4.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2573 -1.8494 -3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0158 -1.3105 -5.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2425 -0.6295 -6.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2449 -2.3268 -5.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7269 -1.4050 -5.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)ccc(c2)CCC(=O)C
+ OpenBabel08191913483D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0037 -0.0999 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5304 1.1432 0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8734 1.5596 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1982 1.4401 2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4779 1.7401 3.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4829 2.2399 4.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1372 2.3462 3.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1293 1.9804 2.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8538 2.8317 4.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5235 3.1998 6.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6995 2.2884 8.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0683 1.7996 8.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8949 1.3652 6.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6470 -0.2439 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1324 2.0330 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8712 2.9068 4.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2873 3.5783 6.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(COS(=O)(=O)C)C
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9464 0.0429 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4397 1.3618 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9464 2.5068 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4730 2.3444 -1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0430 0.8607 -2.3335 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5735 0.8607 -2.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5329 -0.2922 -1.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4397 0.6537 -4.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0803 1.3618 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5897 -0.0794 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5897 -0.7631 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0164 0.0429 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7964 1.4841 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5897 3.4351 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0164 2.5068 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6303 0.6537 -4.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7964 1.4597 -4.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7964 -0.2747 -4.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4370 0.5557 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4370 2.2901 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4370 1.2394 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0793 0.0360 0.0492 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4493 0.0360 0.0492 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1843 -0.1581 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1897 -1.8753 -3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl
+ OpenBabel08191913483D
+
+ 27 26 0 0 1 0 0 0 0 0999 V2000
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+ -1.1647 2.5005 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0386 1.8247 -2.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4547 1.0964 -3.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2797 0.3793 -4.6380 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913483D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ -1.2146 0.6488 6.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9364 -1.4795 6.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2082 2.6254 6.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3266 3.8112 5.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9217 0.4804 7.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8602 -3.2411 5.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN([N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0220 0.0488 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5320 0.7009 1.3074 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2844 1.8592 1.2161 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.6931 2.4031 2.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6154 2.3690 -0.0117 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 3 1 5 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N
+ OpenBabel08191913483D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O
+ OpenBabel08191913483D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
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+ -0.7403 10.2566 2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CC(OCc1ccccc1)CO)N=O
+ OpenBabel08191913483D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
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+ -2.6488 -1.7622 4.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3548 -3.6453 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2
+ OpenBabel08191913483D
+
+ 34 37 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1=C(O)C(=O)C1=O
+ OpenBabel08191913483D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)CCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2)CCCl
+ OpenBabel08191913483D
+
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+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=[N+]([O-])[O-])C
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+
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+ 22 39 1 0 0 0 0
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+ 23 40 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 25 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cc[n+](c2c1cccc2)[O-]
+ OpenBabel08191913483D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9535 0.0592 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4969 -0.2734 -1.3140 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4521 -0.5610 -2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5154 -1.3499 -2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4358 -1.6372 -3.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2826 -1.1413 -4.3942 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.1813 -0.3460 -4.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2548 -0.0397 -3.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1439 0.7680 -4.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0271 1.2062 -5.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8895 0.8803 -6.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9925 0.1259 -6.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1458 -1.4005 -5.3367 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9535 0.0592 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5060 -0.3214 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6532 -1.7658 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2774 -2.2596 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5643 1.0332 -3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8764 1.8133 -5.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7206 1.2274 -7.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7009 -0.1044 -6.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+M CHG 2 6 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2
+ OpenBabel08191913483D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0814 0.0493 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5747 -1.3757 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9034 -2.1010 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7772 -1.4863 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0843 -2.1639 -3.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2839 -0.0612 -2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2991 -1.9904 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6062 -1.3128 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6618 2.1067 -3.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1974 2.5374 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2617 1.6479 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8113 0.3693 -0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8325 2.1046 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5746 3.9283 -2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2207 4.2263 -3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4735 5.5079 -3.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0220 6.4234 -3.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3520 6.1610 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1457 4.9425 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7247 0.4587 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7247 0.6431 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1514 0.0493 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5467 -3.1042 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8609 -0.2781 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8462 2.4193 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2525 2.9216 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8008 1.2943 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2297 5.7627 -4.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2074 7.4035 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7878 6.9370 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4145 4.7579 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9247 -0.0657 0.0047 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2947 -0.0657 0.0047 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0297 0.5820 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6640 0.3920 2.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2888 1.1300 3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2779 2.0854 3.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6982 2.5056 -0.9613 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.1197 2.6306 -2.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9070 -0.3190 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3020 1.5930 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1720 4.5271 4.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5766 2.7949 5.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5445 5.7159 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3212 5.9651 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4974 4.4353 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O
+ OpenBabel08191913483D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9458 -0.0444 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4392 0.6790 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9125 0.0160 -2.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3086 -0.1125 -2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3086 -2.2552 -3.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9420 -2.5041 -3.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2104 -3.3051 -3.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8033 -6.4836 -3.7297 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3086 -0.0988 -5.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5735 1.2629 -5.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2459 2.1417 -8.7783 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2352 -0.8222 -3.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5892 -1.0532 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0158 -0.0444 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6308 0.6790 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7958 1.6878 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2498 -1.6890 -3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5731 -4.0191 -3.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4476 -5.4405 -3.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N
+ OpenBabel08191913483D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9417 -0.0551 -0.0597 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3117 -0.0551 -0.0597 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0467 0.9767 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5935 1.2297 -3.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2523 1.4264 -5.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0716 0.9649 -6.7921 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8234 2.4559 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.1381 0.5171 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O
+ OpenBabel08191913483D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9404 0.0477 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2304 0.4546 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2896 0.4546 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7796 1.3579 0.1741 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6247 0.8352 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0483 1.6162 -1.8179 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9919 -0.6394 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8086 -1.4202 -1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9270 -1.2613 -2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4119 -2.3861 -2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4656 -2.1826 -3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7831 -0.8924 -4.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2584 0.2127 -3.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5874 0.0057 -2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7962 -0.9537 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2896 -1.8878 2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1154 -2.5174 2.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5331 2.3475 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6071 -0.8347 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6801 -3.3739 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8662 -0.9537 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4396 -1.2875 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4399 -2.6714 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 22 1 0 0 0 0
+ 22 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC
+ OpenBabel08191913483D
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
+ 1.0542 -0.0806 -0.0237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8342 -0.0806 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3408 0.8076 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8508 2.1790 -0.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3409 3.0381 -2.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8342 2.5083 -3.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1c(Cl)cccc1Cl
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0502 0.0493 -0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3112 0.0493 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3
+ OpenBabel08191913483D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCC[C@@H](C1)Cl
+ OpenBabel08191913483D
+
+ 18 18 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1c(N)nc2c1cc1ccccc1c2
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9208 -0.0314 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O
+ OpenBabel08191913483D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9595 -0.0600 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(OC(=O)CC(=O)OC(C)C)C
+ OpenBabel08191913483D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ncnc(c1)O
+ OpenBabel08191913483D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9782 0.0828 -0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2682 0.1801 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6324 1.0684 2.1007 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1090 1.1391 3.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9969 0.1010 3.6391 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3442 -0.7666 2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8418 -0.6611 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2335 -1.8220 3.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9782 0.0828 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0087 1.9754 3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2942 -1.2130 0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5009 -2.4894 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1N=Nc1ccc(c(c1N)C)N
+ OpenBabel08191913483D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4038 6.1148 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0812 3.9091 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4741 2.8147 -1.7353 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9668 5.3100 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913483D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+ 3.3723 0.6826 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc(cc1)C(F)(F)F
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -0.5335 -1.2261 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2359 -3.7262 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(Cl)c(c(c1)Cl)Cl
+ OpenBabel08191913483D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Sc1[nH]cnc2-c1ncn2
+ OpenBabel08191913483D
+
+ 14 15 0 0 0 0 0 0 0 0999 V2000
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+ -0.0558 0.5030 2.4547 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3513 1.2804 3.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2528 -0.4970 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7941 0.8296 4.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C
+ OpenBabel08191913483D
+
+ 41 45 0 0 0 0 0 0 0 0999 V2000
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Ic1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -1.2600 -0.0000 -0.0030 I 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccc(cc1)C(=O)OC
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ -0.7379 4.2461 4.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2638 5.3186 5.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5138 5.7866 6.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNc1nncc2c1cccn2
+ OpenBabel08191913483D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0503 0.0138 0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5770 0.7997 -0.9985 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2681 0.1895 -2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2535 -0.5984 -1.6392 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0139 -1.2544 -2.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8292 -1.1559 -3.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8058 -0.3373 -4.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0152 0.3423 -3.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0099 1.1527 -3.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4705 0.8502 -5.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 0.3981 -6.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5515 -0.1775 -5.6036 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7103 -0.9427 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8234 1.7877 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4532 -1.6938 -4.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4227 1.9508 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4999 0.9686 -5.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7239 0.5199 -7.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913483D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ -2.3350 -1.3430 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5560 -0.4310 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0850 -0.4600 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8260 -1.4900 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5720 0.1300 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6530 1.1890 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3190 0.8610 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7840 1.7970 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 1.0780 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2815 1.6552 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7585 2.4807 -1.1232 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0712 2.8119 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4073 2.1779 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2133 1.4524 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0921 0.6658 1.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6913 2.3309 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6188 3.1056 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2815 3.7275 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0184 3.5873 -1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2800 3.3151 0.9049 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9571 1.9481 1.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1816 3.9626 2.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2027 4.3168 -0.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4039 -2.5081 -0.0171 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4985 -2.5086 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9769 2.2088 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2233 2.7883 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8705 0.5710 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9538 1.8504 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0103 4.3183 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7659 4.0748 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.1205 4.4326 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2931 -4.7557 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9987 -0.0968 0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5253 -1.3534 0.4868 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3198 -1.4245 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0602 -2.3911 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0988 -2.5532 3.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0574 -1.6716 3.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2190 -0.7010 2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3190 -0.5621 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4634 0.5515 0.8839 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.3840 1.3511 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5695 0.6959 -0.1442 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6587 0.6418 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0187 -0.0968 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7717 -2.2068 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8436 -2.9634 2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1081 -3.4527 4.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6744 -1.7144 4.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0585 -0.0402 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c(N)cccc1Cl
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ -0.0360 2.1550 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3060 0.6880 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6480 0.2830 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6760 1.2420 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9840 -1.0810 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9620 -2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3810 -1.6750 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6640 -0.3140 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3510 0.1770 -0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5828 2.3816 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6331 2.3937 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8651 2.7316 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6481 0.9429 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4488 2.2360 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0085 -1.3878 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2218 -3.0650 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1567 -2.4119 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(=O)C
+ OpenBabel08191913483D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9769 0.0751 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4703 0.8372 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9769 2.2693 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4702 2.9393 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2604 3.9762 0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8374 2.3691 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6203 0.5467 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6203 -0.9330 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0469 0.0751 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5997 0.8372 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8269 0.3655 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6202 2.8057 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0469 2.2693 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9014 2.3734 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4748 1.3653 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3946 2.9672 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1
+ OpenBabel08191913483D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+ 2.1665 -6.4541 -7.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9941 -0.0330 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8774 -2.0490 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5492 -1.3159 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6485 -5.2539 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1061 -2.0253 -8.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8033 -2.5898 -10.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7558 -4.9126 -11.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)C1CCC2(C(C1)O2)C
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9630 0.0911 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0107 -4.7117 -2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3628 -1.9062 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1530 -6.8261 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7322 -6.0477 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4756 -6.2571 -3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1
+ OpenBabel08191913483D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ 5.4701 0.5471 -2.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1094 1.0212 -3.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6789 -1.6836 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0709 -1.5296 4.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3779 -1.8761 5.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6978 -0.2893 3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1673 -0.3897 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8481 0.6729 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0642 1.8215 2.2292 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5941 1.9196 3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9281 0.9014 4.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5111 2.0624 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8477 1.9454 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8477 0.2471 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3614 -0.4934 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7425 0.3418 -4.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2771 2.4919 -5.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4325 4.2061 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4373 3.5431 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7876 -2.0541 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0981 -1.0816 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2139 -2.5726 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9374 -0.8987 2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7236 -1.0938 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3113 -3.1607 3.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0009 -1.2826 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2176 0.5769 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7435 2.8389 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5920 1.0252 5.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1
+ OpenBabel08191913483D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0667 0.0512 -0.0541 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4367 0.0512 -0.0541 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0498 0.0824 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1717 0.0139 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7795 0.8281 -2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4851 0.7806 -3.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0827 1.6469 -4.6640 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.7028 1.6117 -5.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0148 2.4936 -4.5242 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.5646 -0.0704 -3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9947 -0.9176 -2.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2604 -0.8505 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6138 -1.6875 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8866 -1.6111 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2349 -2.4051 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3055 -3.2802 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0316 -3.3709 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6969 -2.5708 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4645 -2.6500 -1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1363 -1.8500 -2.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9338 -2.0217 -3.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6569 -1.2512 -5.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2692 -0.0813 -4.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9918 -2.9223 -3.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2998 -3.6879 -2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5321 -3.5495 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9436 1.4868 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0596 -0.9368 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6756 -2.3456 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5700 -3.8895 2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8520 -4.0545 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2634 -1.3752 -5.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9548 0.5617 -5.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5842 -3.0240 -4.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1193 -4.3754 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7539 -4.1361 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 36 1 0 0 0 0
+M CHG 4 1 -1 2 1 7 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/c1ccc2c(c1)OCO2
+ OpenBabel08191913483D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9665 0.0841 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4598 -0.8016 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3223 -0.2746 2.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8290 -1.1604 3.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0084 -2.0611 3.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5258 -2.9639 4.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8742 -2.9122 5.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6960 -2.0319 4.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2080 -1.1313 3.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9948 -2.1926 4.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9852 -3.3038 5.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6160 -3.6506 5.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6098 1.0827 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6098 -0.2909 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0365 0.0841 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7183 -1.8397 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5808 0.7635 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0566 -2.0685 3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0959 -3.6568 5.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8466 -0.4427 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4846 -3.0523 6.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4924 -4.1337 5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1
+ OpenBabel08191913483D
+
+ 40 46 0 0 0 0 0 0 0 0999 V2000
+ 2.8390 1.5560 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5340 0.4710 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8550 -0.6130 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7240 0.5160 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 1.6300 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7740 1.6450 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5005 2.8614 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9171 2.9216 -1.6774 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5149 3.8569 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0638 4.1603 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2604 4.5437 1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5000 0.5570 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8500 -0.5550 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 -0.5890 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8080 -1.7210 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7070 -1.7690 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0940 -2.5890 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8347 4.8695 3.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1640 4.5030 3.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9418 4.1236 2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4586 4.0899 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4590 1.5750 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3785 2.3868 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6040 0.4751 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 -1.4480 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8401 2.4738 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4865 2.9623 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5703 2.1574 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3963 4.9046 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4166 -1.3920 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1694 -1.8329 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0651 -1.9131 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5358 -3.1979 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2592 5.3888 3.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5370 4.5360 4.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9519 3.8369 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1394 4.0115 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 2.4169 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=CC[C@H]2C[C@@H]1C2(C)C
+ OpenBabel08191913483D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ 1.0581 0.0794 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5515 -0.2698 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2961 0.6783 -2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2418 0.2785 -3.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3114 -1.2514 -3.7804 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9410 -1.9472 -3.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3029 -1.7082 -1.8322 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.0452 -1.8487 -2.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3926 -2.5469 -2.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2321 -1.8972 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7015 -0.6451 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7015 1.0496 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1281 0.0794 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4732 1.7092 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7372 0.7173 -4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2113 1.2381 -3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6313 -1.3822 -4.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5001 -2.5351 -3.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9933 -2.0330 -3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 -2.2709 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4805 -3.0799 -3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5111 -3.2275 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1507 -1.7935 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3773 -2.9019 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0434 -1.2617 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1108 -1.5623 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
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+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)c1cccnc1cc2
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9619 0.0245 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4886 -0.4424 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9953 -1.8555 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6179 -4.2881 -1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0730 -4.9930 -2.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9953 0.4708 -2.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5220 0.0038 -3.7030 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4979 -6.2665 -3.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1193 -6.9518 -4.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5722 -8.1879 -4.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3623 -8.7648 -3.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7498 -8.1518 -2.5435 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3471 -6.9209 -2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7258 -6.2251 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6403 -4.8150 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9619 0.0245 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5814 -0.4424 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0473 -2.0483 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9407 -2.6823 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6386 1.4655 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8553 -0.9259 -3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5217 -6.4941 -5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2889 -8.7273 -5.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7017 -9.7627 -3.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0593 -6.7218 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3439 -4.1829 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.1920 2.1890 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9490 0.9840 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 -0.3490 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3610 -1.3070 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8280 -2.9800 -0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9780 -0.9800 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3320 0.3500 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3730 1.3610 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7612 2.7782 -0.0557 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.9472 3.0893 -0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2
+ OpenBabel08191913483D
+
+ 62 64 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCN=N1
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCCCN
+ OpenBabel08191913483D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(n1)cccc2
+ OpenBabel08191913483D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=CC2=C(C1O)c1cccc3c1c2ccc3
+ OpenBabel08191913483D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=O)Nc1snc2c1cccc2
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=CC[C@H](CC1)C(=C)C
+ OpenBabel08191913483D
+
+ 26 26 0 0 1 0 0 0 0 0999 V2000
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+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(=O)c1ccccc1)c1ccccc1
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ 3.3714 3.1049 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1823 -3.7961 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2-c3c4c(-c12)cccc4ccc3
+ OpenBabel08191913483D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.0398 1.4391 -3.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6223 2.1850 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7954 2.8379 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6725 2.5364 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6172 1.8276 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9399 1.5977 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3830 1.4580 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2403 1.8582 2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8222 4.0330 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0651 1.5869 3.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5229 4.1669 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6430 4.6123 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9491 3.7935 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl
+ OpenBabel08191913483D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ -0.8533 -0.6378 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2540 0.0036 5.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6075 2.1005 4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9669 2.9820 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1125 1.3347 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2020 -0.9002 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9616 -4.4711 3.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)COc1ccc2c(c1)cccc2
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ -2.2614 -2.4535 2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8284 -4.1467 4.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4125 -5.1100 5.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0717 -5.5221 5.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5469 -0.2343 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5469 -1.9687 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8631 -3.8759 4.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1278 -5.5689 5.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7667 -6.2976 5.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=COC(=O)C=C
+ OpenBabel08191913483D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+ -1.8864 0.0073 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2509 -0.8733 -0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4064 0.0073 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0866 0.9499 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3888 -0.6928 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9414 -0.7341 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1566 0.9499 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5516 1.6913 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCc2c(C1)cccc2
+ OpenBabel08191913483D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+ -3.3458 -1.3514 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
+ OpenBabel08191913483D
+
+ 96 97 0 0 0 0 0 0 0 0999 V2000
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+ -1.8890 -1.0573 -4.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCN1CC(C)OC(C1)C
+ OpenBabel08191913483D
+
+ 60 60 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)nccc2
+ OpenBabel08191913483D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C(=N/O)/N
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913483D
+
+ 34 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3
+ OpenBabel08191913483D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCBr
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+ 3 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NCCN1c1ncc(s1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2
+ OpenBabel08191913483D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC
+ OpenBabel08191913483D
+
+ 66 66 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCO
+ OpenBabel08191913483D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCN
+ OpenBabel08191913483D
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+ 52 51 0 0 0 0 0 0 0 0999 V2000
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+ -0.0434 4.6980 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2634 6.6286 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2634 5.3101 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4967 6.3004 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4967 4.6482 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7167 6.1047 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2901 5.4427 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4967 7.8396 3.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0701 7.5114 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2901 9.4420 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2901 8.1235 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5234 9.1137 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5234 7.4615 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7434 8.9181 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3167 8.2561 3.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5234 10.6530 4.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0968 10.3247 3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3168 12.2554 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3168 10.9369 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4834 11.8962 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4834 10.3212 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccccc1c1ccccc1
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0593 -0.0494 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6026 1.0491 -0.7429 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5579 1.9994 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4246 3.3679 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2809 4.1324 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3538 3.6595 -2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4613 2.2983 -2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5843 1.4834 -1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7910 -0.0224 -2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9399 -0.5930 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0978 -1.9617 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1266 -2.7471 -2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9910 -2.1253 -2.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8189 -0.7716 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0593 -0.0494 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4002 1.2076 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7365 3.8071 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0425 5.1657 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0989 4.3066 -3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2396 1.8615 -3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6440 -0.0483 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0720 -2.3901 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2232 -3.8127 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2253 -2.7011 -3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8933 -0.3171 -2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2nc3cc(N)ccc3nc2cc1N
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9839 0.0703 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5105 -1.1448 -0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8536 -1.4914 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1389 -1.8826 -2.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1581 -2.1385 -4.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7902 -2.5239 -5.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4759 -2.7559 -6.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4896 -3.1824 -7.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0985 -3.4084 -8.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1004 -3.8343 -9.5444 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2231 -3.2403 -8.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2005 -2.8486 -8.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9053 -2.5918 -6.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8530 -2.2069 -5.8939 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5411 -1.9735 -4.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5212 -1.5635 -3.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1690 -1.3391 -2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2009 -0.9249 -1.4419 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6272 0.1615 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6272 0.8949 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0539 0.0703 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1392 -1.9956 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5089 -3.3160 -6.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0726 -3.9606 -9.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8234 -4.0035 -10.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4797 -3.4271 -9.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2031 -2.7335 -8.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5360 -1.4301 -4.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1668 -0.8095 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9509 -0.7529 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1
+ OpenBabel08191913483D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9754 -0.0112 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4688 1.4172 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8531 1.6501 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3263 2.9633 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6724 3.2407 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1079 4.5223 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2352 5.6061 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8871 5.3616 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4309 4.0344 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9211 3.7817 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3533 2.4586 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8293 4.9019 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3929 6.1785 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0464 6.4626 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4044 7.7886 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8020 8.0569 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7032 6.9880 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0364 7.2674 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4528 8.5624 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5678 9.6141 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2636 9.3760 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6188 -0.5844 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5176 0.8266 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3556 2.4333 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1312 4.7111 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3715 2.2496 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8530 4.7122 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0767 6.9848 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7270 6.4672 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4725 8.7715 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9152 10.6225 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5930 10.1943 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ncnc2c1ncn2Cc1ccccc1
+ OpenBabel08191913483D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0706 0.0305 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6140 -0.7757 -1.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5692 -1.4730 -1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6524 -2.1193 -1.4628 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5705 -2.6858 -2.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4385 -2.6409 -3.6339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3415 -1.9893 -4.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3794 -1.3884 -3.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4567 -0.8469 -4.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7931 -1.0785 -5.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9191 -1.7599 -5.4547 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5974 -2.1951 -6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6730 -3.1032 -7.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1444 -4.3590 -7.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4284 -5.1740 -8.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2413 -4.8234 -9.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2922 -3.5819 -8.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4339 -2.7001 -7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0706 0.0305 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3889 -0.8920 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4194 -3.1800 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2293 -0.7570 -6.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8501 -1.3391 -7.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4893 -2.7287 -6.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0990 -4.6769 -7.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8197 -6.1400 -8.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3124 -5.5093 -9.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2531 -3.3040 -9.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0469 -1.7306 -7.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc2c(s1)ccc1c2cccn1
+ OpenBabel08191913483D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0434 0.0775 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3084 -0.7032 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7465 -0.2731 -1.9748 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9829 -1.3526 -2.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1458 -2.3801 -2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6258 -1.9838 -1.3926 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1695 -3.5839 -3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9912 -3.8226 -4.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9178 -2.7811 -4.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9133 -1.5373 -3.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7824 -0.5282 -4.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6381 -0.7536 -5.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6421 -1.9752 -6.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7942 -2.9895 -5.6673 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5334 0.6193 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0634 0.0775 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4980 -4.3594 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9728 -4.7737 -4.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7857 0.4162 -3.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3058 0.0208 -5.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3104 -2.1312 -6.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913483D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 1.0252 -0.0826 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2961 -0.0826 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0561 0.4305 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0869 -0.3100 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8238 0.3840 -2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4033 1.4698 -3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3380 2.1184 -2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6481 1.5662 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0678 1.9714 -4.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5290 2.2823 -4.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9749 0.9018 -5.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3640 3.2317 -5.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0061 -0.5620 1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3761 -0.5620 1.1829 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1111 -0.0657 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3820 -0.0657 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3511 0.4474 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7274 -0.0287 -2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1150 0.6477 -3.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0335 1.3987 -3.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6750 1.7798 -2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3124 1.2625 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0611 -1.0245 2.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4572 -0.9233 2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8244 -1.7555 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3
+ OpenBabel08191913483D
+
+ 40 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C
+ OpenBabel08191913483D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
+ OpenBabel08191913483D
+
+ 54 54 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913483D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ 18 32 1 0 0 0 0
+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2nccc1
+ OpenBabel08191913483D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl
+ OpenBabel08191913483D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0671 -0.0714 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5938 1.2672 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1004 1.9628 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8826 3.0708 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2498 3.6132 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0368 1.4313 2.8151 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4762 1.2672 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0180 3.3203 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CN1c1nc(nc(n1)N1CC1)N1CC1
+ OpenBabel08191913483D
+
+ 27 30 0 0 0 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0573 1.7562 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0490 1.5004 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCC(=O)O
+ OpenBabel08191913483D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0745 -0.0621 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9522 -1.2971 -2.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9522 -1.1035 -5.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3089 -2.3029 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3089 -0.8624 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5289 -0.4860 -3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1022 0.5198 -3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+ -1.9259 3.6723 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1702 -1.2663 -6.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5784 1.6083 -4.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9949 -1.0763 -4.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1
+ OpenBabel08191913483D
+
+ 42 47 0 0 0 0 0 0 0 0999 V2000
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+ -0.1586 -0.0236 3.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1c2ccccc2Oc2c1cccc2
+ OpenBabel08191913483D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ -0.0030 -2.6000 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -1.3520 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2370 -0.5460 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4710 -1.1410 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5930 -0.3800 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5110 0.9960 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3050 1.6200 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1830 0.8360 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5980 -0.3830 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5150 0.9930 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8234 -3.1128 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5498 -2.2081 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5300 -0.8587 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3908 1.5815 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2324 2.6875 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5375 -0.8636 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3956 1.5795 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc(c(c1)O)N=O)CC
+ OpenBabel08191913483D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.7201 5.0274 -1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6399 4.5389 -2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6705 5.9333 -2.5946 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5214 1.2782 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1793 3.5548 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7634 5.0383 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9466 1.9522 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nsc2c1cccc2[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0262 -0.0868 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5528 0.9866 0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8959 1.0512 2.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0116 1.3247 3.1360 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7146 1.2947 4.6582 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3014 0.9337 4.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2447 0.8113 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4769 0.7038 4.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5162 0.8337 6.2454 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.6695 -1.0133 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0962 -0.0868 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3781 0.2649 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4368 -0.1065 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5188 0.2002 4.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCC=C2C1CCc1c2nc(s1)N
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0746 -0.0641 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5846 0.3330 -1.3458 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0746 1.6815 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5021 2.6652 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@]1(N)CC[C@H](CC1)C(N)(C)C
+ OpenBabel08191913483D
+
+ 34 34 0 0 1 0 0 0 0 0999 V2000
+ 1.4788 -0.5128 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4605 0.0898 1.3440 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -2.0216 1.5021 0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.9099 0.0195 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8767 -0.6452 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6035 -0.0794 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8607 -0.4537 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7554 -1.6714 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2104 -0.5928 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9796 2.0030 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2475 0.5586 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1519 4.1170 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8026 4.1332 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4609 3.7500 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5464 2.5089 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4292 1.0099 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1971 2.5251 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2
+ OpenBabel08191913483D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0349 0.0744 -0.0570 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4049 0.0744 -0.0570 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1399 0.5038 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6313 1.4185 -3.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0497 -0.7043 -4.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4319 -1.8440 -4.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3964 -3.9590 -2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 36 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCCCCCOC(=O)C(=C)C)C
+ OpenBabel08191913483D
+
+ 42 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0820 -0.0373 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5753 -0.7909 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1
+ OpenBabel08191913483D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)N)O
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C
+ OpenBabel08191913483D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC=O
+ OpenBabel08191913483D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC
+ OpenBabel08191913483D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1(N)CCCC1
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -1.8285 1.3909 -2.0518 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9578 1.8802 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2113 1.1664 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0700 -0.2301 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6632 -0.3845 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9745 0.0622 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5370 0.7822 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8437 1.3570 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3499 2.1396 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2063 2.7874 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0761 1.6079 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3231 1.2316 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8147 -0.4972 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1890 -0.8723 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6448 -1.0392 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9981 -0.8071 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4
+ OpenBabel08191913483D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ 4.9590 -0.7680 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0110 0.6150 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8380 1.3620 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6190 0.7290 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5510 -0.6780 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7450 -1.4220 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3680 -1.3040 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2160 -0.6700 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1790 -1.1670 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8410 -2.3850 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2350 -2.4100 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0050 -1.2770 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3680 -0.0250 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9740 -0.0270 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1580 1.1780 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1720 0.7540 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4070 1.4790 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8630 2.3970 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2480 2.3840 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0090 1.2270 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8672 -1.3338 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9585 1.1120 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8851 2.4310 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7113 -2.4915 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3592 -2.3740 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2859 -3.2997 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7272 -3.3601 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0729 -1.3445 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4195 2.5489 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3327 3.3263 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7602 3.3234 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0774 1.2851 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 29 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 30 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1c2cccc3c2c2c1cccc2cc3
+ OpenBabel08191913483D
+
+ 24 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0575 -0.0142 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3284 -0.0142 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0737 -1.1226 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7293 -2.4893 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7041 -3.4378 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0516 -3.0839 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4254 -1.7725 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4511 -0.7710 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4863 0.6827 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0753 1.0965 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7986 2.4583 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8013 3.3446 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1037 2.9758 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4780 1.6731 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2153 -0.0350 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8219 -1.4205 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6998 -2.7810 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4316 -4.4725 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8003 -3.8484 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7840 2.7982 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5636 4.3878 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8588 3.7339 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4700 0.7327 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5672 -2.1882 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)NCC2
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9878 -0.0831 -0.0543 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3578 -0.0831 -0.0543 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0928 0.5489 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7280 1.8014 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5213 2.4346 -2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6576 1.7906 -3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9936 0.5281 -2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2252 -0.1004 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1453 0.0438 -3.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5658 0.9878 -4.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7258 2.2760 -4.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8349 2.2748 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2593 3.4050 -2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5016 -1.0592 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6219 -0.8296 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6205 1.1679 -4.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3297 0.5944 -5.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3168 2.7215 -4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3343 3.0303 -3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 20 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1
+ OpenBabel08191913483D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0074 0.0484 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5341 -0.5876 1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8771 -1.9401 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1078 -2.7948 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3911 -4.0036 2.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9695 -5.9190 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0665 -6.7312 2.9634 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4080 -8.0776 3.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5672 -9.1117 2.8981 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0134 -10.6797 3.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9018 -9.6959 4.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4835 -7.3295 4.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9279 -9.0888 5.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9994 -8.4980 6.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6507 1.0568 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0774 0.0484 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1513 -2.5620 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2596 -4.5731 2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4447 -6.4142 6.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2181 -10.4665 6.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCCO1
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.3140 -1.1840 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1060 -0.7200 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0900 0.7460 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 1.1670 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1550 -0.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3695 -1.6020 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6292 -1.9443 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3673 -0.8669 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8336 -1.2703 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8351 1.3369 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2907 0.8553 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4062 1.5730 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6766 1.9221 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O
+ OpenBabel08191913483D
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0431 -0.0608 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3629 0.6052 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6530 2.7918 2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4599 5.2485 3.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8787 6.5607 2.6652 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7847 6.3534 3.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4254 6.1857 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3210 5.4414 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4736 4.9178 1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1432 3.9186 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6779 2.5472 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6108 1.9895 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1633 0.6723 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7866 -0.4405 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4475 2.9369 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8404 1.6382 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3434 2.6240 2.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7503 4.5846 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6044 6.1064 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8732 1.8722 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4646 0.5561 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4546 -1.3882 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6948 3.9088 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2509 2.9973 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6187 0.6365 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7257 1.9744 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9951 1.6638 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0288 1.7293 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO
+ OpenBabel08191913483D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+ 0.9414 -2.3485 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8879 -0.3425 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3142 0.1768 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0376 -1.4969 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8831 -1.2942 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC(=O)c1ccc(cc1)Br
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9185 -0.0023 -0.0579 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8785 -0.0023 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913483D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCCCCCC/C=C/C=C/C
+ OpenBabel08191913483D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br
+ OpenBabel08191913483D
+
+ 53 52 0 0 0 0 0 0 0 0999 V2000
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+ 25 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C/C(=O)CC(=O)C
+ OpenBabel08191913483D
+
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+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C
+ OpenBabel08191913483D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 0.9348 0.0634 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4281 1.4297 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3465 2.4386 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3727 2.0973 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1580 3.0344 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2286 2.5975 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5857 3.0921 2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0463 4.9764 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3307 6.4508 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0489 4.0477 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9285 1.6947 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3422 1.8486 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3164 4.5064 0.9645 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9428 4.3568 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9681 4.7499 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1774 3.8056 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1474 4.2220 -0.9512 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5781 -0.6811 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5781 -0.1539 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5862 1.5828 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0149 3.0098 3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2405 1.5295 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1224 6.6944 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6215 6.7103 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4508 6.9971 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4387 1.1707 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7700 1.8866 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5766 0.6982 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.0702 3.8403 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4860 5.5065 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5401 5.0961 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0223 5.2170 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4332 3.5303 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9089 6.4247 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7520 6.4994 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4439 6.8044 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+ 21 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C
+ OpenBabel08191913483D
+
+ 48 49 0 0 1 0 0 0 0 0999 V2000
+ 0.9300 0.0191 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2498 0.1961 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2702 0.1961 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7769 1.5307 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6578 1.7186 -2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4526 0.6836 -3.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7589 3.1896 -2.9392 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.8690 3.8962 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2024 2.7862 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3734 2.8793 -0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3380 3.4667 -4.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0207 3.1326 -4.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2183 2.5855 -3.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5702 3.4291 -6.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.2527 2.2808 -7.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2853 0.8433 -6.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7322 2.4818 -8.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5526 4.1259 -7.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1497 5.4252 -7.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7659 6.4194 -8.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0834 5.8828 -6.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3950 -0.1201 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7848 0.3353 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6269 -0.5919 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6269 0.0445 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4956 0.8854 -3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2109 0.7002 -4.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2238 -0.2805 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7722 3.5263 -2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4449 4.5303 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1370 4.5157 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2148 4.2831 -6.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7969 2.9768 -6.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2658 0.6056 -6.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0368 0.1989 -7.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7959 2.5972 -8.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2767 3.3591 -8.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4635 1.6313 -9.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3033 3.8038 -8.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9998 6.8307 -9.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2401 7.2063 -7.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4916 5.9211 -9.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8188 5.3337 -6.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4216 5.7094 -5.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1032 6.9274 -6.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 47 1 0 0 0 0
+ 22 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccccc1Cl
+ OpenBabel08191913483D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.3590 1.5630 0.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1290 0.7110 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3600 1.3890 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5460 0.6790 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5200 -0.6980 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -1.3940 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1320 -0.6850 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3530 -1.5630 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3793 2.4583 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4818 1.1969 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4412 -1.2400 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3074 -2.4636 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 7 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2
+ OpenBabel08191913483D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0922 0.0359 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3631 0.0359 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0981 -0.6996 1.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4866 -1.0719 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9227 -3.0102 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7850 -2.0547 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1231 0.7963 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4429 1.4769 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2029 2.2374 -3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5227 2.9180 -4.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2827 3.6784 -5.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3714 3.1108 -5.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9512 3.7700 -6.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4068 4.9703 -7.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0006 6.7304 -7.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9718 6.9643 -8.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7637 5.7742 -8.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0930 -0.2516 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3189 -0.7189 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6994 -1.0086 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1458 -2.6166 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0542 -3.0476 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6823 -3.9822 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9053 -2.3887 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9170 5.3481 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4912 7.2004 -9.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(=O)Nc1snc2c1cccc2
+ OpenBabel08191913483D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9492 0.0852 -0.0124 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7292 0.0852 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2358 1.5161 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9665 1.8789 1.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8807 2.4803 -0.9851 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0356 2.0607 -2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9278 1.3376 -2.0391 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3859 1.2017 -3.2322 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1544 1.8498 -4.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2330 2.4104 -3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2116 3.1583 -4.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1022 3.3222 -5.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0664 2.7890 -6.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1024 2.0592 -5.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0858 -0.4663 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0858 -0.3706 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2207 3.4405 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0327 3.5917 -3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8489 3.8852 -5.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0125 2.9510 -7.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3025 1.6435 -6.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(C)C
+ OpenBabel08191913483D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0602 0.0516 0.0610 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8402 0.0516 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3468 0.7011 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8568 2.0851 -1.2901 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3468 2.7133 -2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3868 2.0851 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1968 0.6017 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1968 -0.9558 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4168 0.7011 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9902 0.1510 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9902 2.1631 -3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9902 3.7207 -2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4168 2.7133 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0302 1.5350 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0302 1.6279 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0302 3.0925 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CCC#N
+ OpenBabel08191913483D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ -2.0940 0.5550 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1920 -0.1390 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0020 -1.0230 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 -0.1220 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0990 0.5460 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0100 -1.6192 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0224 -1.6941 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ 3.6490 3.3186 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8268 3.6205 -2.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9730 4.5310 -4.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9569 4.9799 -3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 26 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913483D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 1.5917 1.4023 -1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8088 0.9088 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3207 0.7742 -2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6935 0.5472 -2.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9251 1.4786 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5989 1.1758 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9975 0.9125 -2.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCOCCO
+ OpenBabel08191913483D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
+ OpenBabel08191913483D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccccc1
+ OpenBabel08191913483D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC12CCC(C2(C)C)CC1(C)O
+ OpenBabel08191913483D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ 20 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC(=O)OCCOCCOC(=O)C=C
+ OpenBabel08191913483D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.5045 -1.0636 2.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9778 -1.9516 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3739 -2.1237 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1998 -1.4830 2.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8806 -3.0741 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9965 -3.7599 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7545 0.8945 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7545 -0.7629 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9745 -0.5475 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6545 0.6598 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6545 1.0095 3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4345 -1.0636 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8612 -1.3830 3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9326 -3.2038 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3532 -4.4289 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9446 -3.6302 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCCc1ccccc1
+ OpenBabel08191913483D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9348 -0.0586 0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4615 -1.2476 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9682 -1.3136 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3969 -4.7638 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9348 -0.0586 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8181 -2.0971 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6085 -1.2476 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6115 -2.2095 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6115 -0.4641 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8448 -1.3600 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8448 -0.4177 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6920 -3.8997 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5037 -5.7861 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6389 -5.6382 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8711 -3.3814 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc2-c3c(-c4c2c1ccc4)cccc3
+ OpenBabel08191913483D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9125 -0.0299 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6309 -1.0869 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3283 -2.9434 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(C1NC(=O)C(=C1O)C(=O)C)C
+ OpenBabel08191913483D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0802 0.0536 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5495 3.6447 2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7049 4.8844 2.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3122 0.6873 0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3745 3.6541 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3267 4.9196 -0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8641 2.8116 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4965 -0.7241 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6492 0.9072 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7247 2.2515 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1228 3.4511 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9302 -1.8556 3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9302 -0.3879 4.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4965 -0.8480 3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3
+ OpenBabel08191913483D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9252 -0.0488 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0794 1.6346 3.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1500 2.9223 3.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5844 3.0997 5.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9533 2.0262 5.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9016 0.7275 5.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4583 0.5316 4.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2058 -4.7095 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2712 -3.4155 2.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7280 -3.2061 3.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7893 -1.9049 4.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2277 -1.6777 5.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2884 -0.4250 6.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6371 4.0893 5.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2792 2.1916 6.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4907 -5.5516 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0149 -4.0423 4.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5156 -2.5085 6.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6241 -0.2783 7.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCN(C(=O)SCC)CCC
+ OpenBabel08191913483D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0741 -0.0339 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2610 0.3463 -3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6847 -0.6597 -4.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6983 2.0194 -4.4999 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7389 1.9282 -5.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5026 1.2419 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)N)C
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9361 -0.0468 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1623 -0.0468 0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1373 1.4496 2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7727 2.1076 2.9495 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6673 1.4496 2.0673 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3423 0.6884 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1573 0.9214 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1573 1.9777 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 -0.3135 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6990 1.0872 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6989 1.2916 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1
+ OpenBabel08191913483D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ 1.0836 -0.0416 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7521 1.9928 0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8516 -0.1263 -0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1166 -1.2629 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4838 -2.5336 0.0968 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1289 -3.9394 -0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5492 -3.3993 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8283 -0.0458 1.3522 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -4.9738 0.9047 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3751 -1.3702 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8323 -0.1976 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1105 1.6927 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1CNC[C@H](O1)C
+ OpenBabel08191913483D
+
+ 21 21 0 0 1 0 0 0 0 0999 V2000
+ 1.0748 -0.0390 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1ccccc1
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2887 2.1378 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2
+ OpenBabel08191913483D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -6.8015 0.6469 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9504 1.7371 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6118 0.2599 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8629 -1.0916 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9379 -0.0573 0.0535 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 18 1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)O
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.8820 0.0360 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2693 2.1136 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2953 -2.1267 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccc(cc1)Cl
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1
+ OpenBabel08191913483D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+ -0.0375 -3.3202 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5319 -3.0439 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0684 -2.1688 -1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6984 -3.4612 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3704 -3.6557 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0922 -0.8301 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4273 0.9140 -2.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7945 -0.1337 -3.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2058 -1.3839 -2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3964 -2.3923 -3.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1812 -2.1194 -5.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5780 0.0470 -4.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9448 -4.3103 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@@H](NCCN[C@@H](CO)CC)CO
+ OpenBabel08191913483D
+
+ 38 37 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913483D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
+ OpenBabel08191913483D
+
+ 78 78 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][n+]1cccc(c1)C1CCC(=O)N1C
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)C(N=NC(C(=N)N)(C)C)(C)C
+ OpenBabel08191913483D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+ 14 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9132 -0.0379 0.0320 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6932 -0.0379 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3917 1.1528 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7155 1.1606 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7817 -1.1894 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5359 -2.7934 0.0211 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5683 -1.4574 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2791 -2.5740 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1791 -3.4692 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3267 -3.2634 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.6704 -0.7570 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9510 -2.7568 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7652 -4.3633 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 22 1 0 0 0 0
+ 17 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c2c1cccc2)C
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCc1ccc(c(c1)OC)OC
+ OpenBabel08191913483D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913483D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O
+ OpenBabel08191913483D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1nc(Cl)nc(n1)Cl
+ OpenBabel08191913483D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9580 -0.0823 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2480 -1.0318 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7345 -1.7543 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3702 -2.7368 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6359 -3.6362 -0.1549 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0878 -3.0662 1.9647 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1161 -2.3858 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5657 -1.3465 2.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2563 -2.8369 4.3539 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9580 -0.0823 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O
+ OpenBabel08191913483D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9532 0.0691 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2730 1.1059 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7019 1.4507 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2452 0.9405 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5909 -0.4304 0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6733 3.2348 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6408 2.4391 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1520 3.0106 -2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4384 4.5026 -1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5048 7.1592 -2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7146 1.4950 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4432 4.1601 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4986 1.9622 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4145 2.8776 -2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4906 4.6196 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0614 6.8444 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7629 8.1956 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5926 7.0430 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5812 3.6611 -3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4330 4.9606 -3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8084 3.8972 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8299 5.7178 -5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1COC(=C(C1=O)O)C
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9379 -0.0160 0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4646 0.7829 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0230 1.9023 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9381 1.8120 0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0971 4.3054 -0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9881 4.5906 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3641 0.4284 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0435 0.3419 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)N)C
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9616 -0.0871 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4550 -0.9302 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5018 -2.9992 2.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4246 -2.5117 3.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7796 -1.2607 3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2308 -0.3949 2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7578 -0.7545 4.2358 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0125 -3.4463 4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3294 0.6644 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1576 -1.3842 4.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0366 0.2264 4.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7679 -3.0873 5.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0761 -3.4817 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6074 -4.4279 4.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N
+ OpenBabel08191913483D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0958 0.0065 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3608 -0.7656 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8938 -2.4410 2.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2728 -2.4787 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6149 -1.6133 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2201 -3.3083 0.9808 O 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.8458 -4.1353 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5136 -4.1540 3.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5278 -3.2941 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1566 -3.2869 5.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3023 -2.1041 5.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6856 -2.0270 7.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2249 -3.1036 7.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3522 -4.3433 7.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6884 -4.3894 5.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5186 -5.6745 4.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0717 -6.7190 5.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4740 -5.8561 2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8437 -5.0123 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5142 -6.7686 1.7319 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8764 -1.2811 5.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5948 -1.0823 7.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7475 -6.5535 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9632 -5.0699 5.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6615 -6.5384 4.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1091 -5.0215 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7607 -6.7708 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9893 -7.3997 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 8 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCNCCCNc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913483D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0147 -0.0779 0.0610 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7947 -0.0779 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4932 1.1129 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8170 1.1207 0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5166 -0.0016 0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8832 -1.2294 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.7543 -2.0373 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9874 -4.1261 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1873 -3.7671 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9824 -1.3680 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8760 -3.5682 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4003 -5.1123 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9794 -4.4682 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSCC(C(=O)O)NC(=O)C(SC)(C)C
+ OpenBabel08191913483D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.4016 5.4654 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8388 4.8189 -0.8783 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4016 6.0351 -2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7688 4.4441 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1616 6.7571 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7081 -0.9687 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7081 3.4811 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5119 3.2817 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9366 6.9443 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3496 6.2269 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6601 5.6529 -3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5103 4.8263 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8208 4.2523 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2338 3.5349 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9031 7.1393 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9031 7.4761 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2135 6.5653 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C
+ OpenBabel08191913483D
+
+ 41 45 0 0 1 0 0 0 0 0999 V2000
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+ -0.4917 -4.7474 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5613 -3.7386 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8567 -4.0933 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6134 -6.8808 -2.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4104 -5.6910 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5803 0.7652 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0269 -1.6496 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5017 0.6775 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7354 -1.1643 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5262 -9.6423 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0986 -8.5939 -3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2421 -8.0608 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6042 -7.1485 -2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2353 -5.0359 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5468 -9.6437 -3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2696 -8.8595 -4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9418 -9.6168 -3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO
+ OpenBabel08191913483D
+
+ 71 75 0 0 0 0 0 0 0 0999 V2000
+ 0.9381 0.0295 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4647 1.3314 -0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4388 1.9581 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0720 2.8299 1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7597 3.9894 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 40 71 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
+ OpenBabel08191913483D
+
+113119 0 0 1 0 0 0 0 0999 V2000
+ -6.8856 11.1799 5.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5806 10.3823 6.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0353 10.9746 7.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7219 8.9753 6.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3038 8.1625 5.5996 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -7.6394 5.5007 4.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0618 5.4379 5.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -5.2310 4.5931 6.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1397 5.1659 3.8618 C 0 0 2 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C
+ OpenBabel08191913483D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(OS(=O)(=O)C)C
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClSC(Cl)(Cl)Cl
+ OpenBabel08191913483D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
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+ 3.1112 0.0708 -0.0574 S 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+n1ccc(cc1)c1ccccn1
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)OOC(=O)c1ccccc1
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 16 26 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 27 1 0 0 0 0
+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9874 0.0965 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2583 0.0965 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0183 -0.8183 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1680 -0.3050 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0484 -1.2931 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7067 -2.5443 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5261 -2.9713 1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6734 -2.0899 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1640 -4.3936 1.7898 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.7933 0.7405 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3718 0.7436 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0616 -1.0067 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3206 -3.1893 2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7227 -2.4314 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)C(C)(C)C
+ OpenBabel08191913483D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8010 -0.7008 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8531 -0.7019 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4470 -1.7105 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8707 -0.6981 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4248 -0.1970 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5136 -0.1988 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9229 -0.6991 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4991 -1.7116 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4820 1.9514 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4453 1.9521 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8913 1.4510 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C
+ OpenBabel08191913483D
+
+ 63 65 0 0 1 0 0 0 0 0999 V2000
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+ 31 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC
+ OpenBabel08191913483D
+
+ 54 56 0 0 1 0 0 0 0 0999 V2000
+ 1.0550 -0.0062 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5817 0.2288 1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4
+ OpenBabel08191913483D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+ 23 24 2 0 0 0 0
+ 23 38 1 0 0 0 0
+ 24 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3
+ OpenBabel08191913483D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9658 -0.0588 -0.0733 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9258 -0.0588 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4325 0.9502 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9525 0.9502 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4425 -0.3899 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9125 -0.3899 -1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9525 -1.3658 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4351 -1.2433 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9258 2.3360 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9761 0.1495 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4556 -1.0481 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3692 1.3128 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5162 2.3954 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2825 0.2063 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2825 -1.0344 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0758 0.6851 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3091 1.6606 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3091 1.2154 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2691 -0.1248 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9592 -1.9342 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2825 3.0464 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8558 2.3360 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2475 0.3413 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7755 2.6439 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1656 3.7718 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0818 -1.7654 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5248 -1.0815 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2248 1.2736 2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6156 3.2708 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1
+ OpenBabel08191913483D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9251 0.0662 0.0015 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2951 0.0662 0.0015 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0301 1.0673 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1
+ OpenBabel08191913483D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0332 -0.0797 -0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O
+ OpenBabel08191913483D
+
+ 33 36 0 0 1 0 0 0 0 0999 V2000
+ 1.0280 0.2658 -2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5213 0.8851 -1.1233 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 2.9513 0.2249 5.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9927 -1.7449 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6837 -3.9834 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5394 -5.2537 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3818 -5.4302 4.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9512 -4.3828 6.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6205 -1.9992 6.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2320 -0.0549 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 20 1 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO
+ OpenBabel08191913483D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9977 0.0200 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5244 -1.1536 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0311 -1.1845 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)CCl
+ OpenBabel08191913483D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0349 0.0113 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5283 1.3848 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2024 1.5115 -1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8955 2.6070 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2922 2.4031 2.1723 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6783 -0.7213 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6783 -0.2231 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1049 0.0113 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9595 2.7188 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4526 3.4781 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 7.4947 -1.0486 -1.6046 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2112 -2.8603 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9108 -2.3213 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3236 -4.3459 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3462 -4.8386 3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5558 -2.7929 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8341 2.4847 0.0146 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.0602 2.4942 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1399 3.6657 0.0294 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCC=C1c2ccccc2CCc2c1cccc2)C
+ OpenBabel08191913483D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9330 0.0367 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4430 -1.1974 -0.6954 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0270 -1.1974 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5337 0.0055 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0270 -0.0676 -2.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7081 -0.7937 -3.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1916 -0.8532 -5.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8181 -2.9622 -3.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2896 -1.7578 -3.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1655 -3.1429 -3.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6037 0.0055 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1770 0.9038 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1349 0.4526 -3.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2451 1.2702 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4074 1.2836 -7.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1247 -2.9466 -7.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0132 -3.8589 -5.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7192 -3.9721 -5.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7459 -3.0419 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5038 -4.6202 -3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2532 0.1002 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2348 -1.3025 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0300 -3.7461 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8537 -4.8339 -3.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5763 -2.1663 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9721 0.0921 -0.0274 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3421 0.0921 -0.0274 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 6.6537 2.4437 6.8844 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.7600 -0.3975 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC1=C(Br)C(=O)OC1
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9205 0.0220 0.0565 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8805 0.0220 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5392 3.1072 2.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4728 4.2536 2.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0345 2.2006 2.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9661 0.8732 2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2372 -0.9392 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2372 0.2375 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9214 0.3927 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cnc2c(c1)nc1n2cccc1
+ OpenBabel08191913483D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9439 -0.0065 0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4425 -2.3611 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5341 -2.1268 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4485 -3.1096 1.6649 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2589 -3.5715 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2992 -6.5306 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0478 -5.6073 1.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6212 -7.3409 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9235 -8.1817 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7972 -7.8181 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9439 -0.0065 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5156 -1.4512 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5151 -7.6930 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1scc(n1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 2.1260 0.0590 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8100 -0.1810 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3370 1.1300 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6050 -0.0270 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1070 -1.2770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2760 -1.3730 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0031 -2.5047 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9891 -3.4449 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9530 -4.4009 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4800 -3.9643 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9048 -2.7686 -0.9917 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5139 -4.6669 -1.4087 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.9256 -4.1871 -2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0175 -5.8577 -0.9558 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -2.6476 0.2127 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3807 -3.4684 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2158 -5.2984 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C#N)C=C
+ OpenBabel08191913483D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0733 -0.0380 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5666 -1.2643 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0733 -1.2352 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4936 -1.2111 3.4193 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9534 -1.2643 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6336 -2.2963 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7166 0.8457 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7167 -0.0585 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1433 -0.0380 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9233 -2.1480 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4884 -0.4526 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7036 -2.2963 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0986 -3.1081 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 3 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1ccc(c2O)O
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ 2.8560 3.6805 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N
+ OpenBabel08191913483D
+
+ 41 40 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1c1ccccc1cc2
+ OpenBabel08191913483D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O
+ OpenBabel08191913483D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C
+ OpenBabel08191913483D
+
+ 62 63 0 0 1 0 0 0 0 0999 V2000
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+ 18 47 1 6 0 0 0
+ 19 20 1 0 0 0 0
+ 19 48 1 0 0 0 0
+ 19 49 1 0 0 0 0
+ 20 50 1 0 0 0 0
+ 20 51 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 24 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 27 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 52 1 0 0 0 0
+ 26 53 1 0 0 0 0
+ 26 54 1 0 0 0 0
+ 26 55 1 0 0 0 0
+ 27 56 1 0 0 0 0
+ 27 57 1 0 0 0 0
+ 27 58 1 0 0 0 0
+ 28 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+ 29 62 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0630 -0.0577 -0.0519 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4330 -0.0577 -0.0519 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0461 -1.0691 0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1680 1.1548 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7085 2.3286 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4394 3.5184 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5991 3.4917 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9271 2.3043 -1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2579 1.0871 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7529 -0.1060 -1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7894 -0.1266 -2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3584 1.1031 -3.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8832 2.3219 -2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2980 3.6211 -3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2897 4.7002 -2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5657 4.6046 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8406 5.5188 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6403 6.6657 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1682 6.8187 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0387 5.8777 -2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5788 6.0284 -3.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4063 5.1103 -4.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7062 3.8952 -4.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4165 2.9334 -5.5753 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.7732 3.1710 -6.7241 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7479 1.7717 -5.2920 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.8260 2.3476 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0863 4.4504 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2817 -1.0306 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1929 -1.0602 -3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1656 1.0814 -3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4423 5.3526 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8265 7.3854 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7096 7.7163 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1577 6.9040 -4.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7856 5.2932 -5.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 7 8 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
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+ 12 13 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 23 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 20 2 0 0 0 0
+ 16 17 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 20 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 22 2 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 36 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+M CHG 4 1 -1 2 1 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2
+ OpenBabel08191913483D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0469 0.0815 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3178 0.0815 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0278 0.5202 1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4478 0.5202 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9545 -0.8948 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9545 1.4240 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9545 1.0314 2.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0528 -0.3726 -1.2232 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3428 -0.8113 -2.3720 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0272 -0.8113 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2672 -1.2808 -3.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6929 -2.4399 -4.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0244 -2.8767 -5.4549 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4016 -4.0234 -6.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0660 -2.0304 -5.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4116 -0.8695 -5.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7327 -0.5360 -4.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0960 0.6024 -3.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4416 -0.0643 -5.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1133 -0.4118 -6.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7635 -1.5661 -7.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7519 -2.3683 -7.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5978 -1.2547 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0245 -0.8948 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5978 -1.5311 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5978 2.4202 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0245 1.4240 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5978 1.0642 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5978 2.0275 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5978 0.3952 3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0245 1.0314 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0728 -0.3726 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4922 -0.4807 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4962 -3.0123 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1530 -4.4560 -5.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5199 0.7106 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7156 0.8217 -5.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9066 0.2094 -7.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2897 -1.8238 -8.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4864 -3.2520 -7.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 7 1 0 0 0 0
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+ 6 27 1 0 0 0 0
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+ 7 31 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 32 1 0 0 0 0
+ 9 10 2 0 0 0 0
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+ 10 33 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 13 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 19 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 36 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O
+ OpenBabel08191913483D
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
+ 2.9840 0.0280 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5040 0.0090 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8030 -1.1800 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5820 -1.2290 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3055 -2.5647 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9046 -3.3071 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3997 -3.6420 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8296 -4.1718 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2301 -4.6064 -3.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1226 -4.2966 -3.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4525 -3.9592 -3.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8639 -3.4888 -2.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1376 -3.2336 -2.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4565 -4.0906 -4.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0282 -3.2081 -5.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5157 -5.5384 -5.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8296 -3.6568 -4.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -0.0130 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6200 1.1820 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3809 2.4972 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2501 2.5399 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2595 2.6140 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3940 3.6528 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 0.0110 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2953 -0.4601 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3969 -0.4834 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3502 -2.0995 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0400 -3.1491 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3624 -2.3979 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8025 -4.4247 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1776 -4.6682 -4.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3909 -2.9035 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0616 -3.5134 -6.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7350 -3.3006 -6.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9865 -2.1889 -5.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8172 -6.1597 -4.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2225 -5.6309 -6.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5491 -5.8438 -5.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1311 -4.2781 -3.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7879 -2.6376 -3.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5364 -3.7493 -5.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2579 2.1289 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9449 1.7265 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7857 3.4658 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6316 2.4577 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6477 2.5838 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7952 3.5398 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9543 1.8005 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2179 3.6226 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2246 3.5705 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9296 4.5786 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1268 0.8859 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
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+ 24 56 1 0 0 0 0
+ 25 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/N=C(/c1ccc(c(c1)O)O)\N
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9445 -0.0488 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2595 0.8222 0.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0562 0.8222 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8162 1.7884 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9801 1.3163 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7908 2.1791 2.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4813 3.5224 3.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3199 4.0120 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4988 3.1502 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0325 5.3382 2.6414 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3399 4.3353 3.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7912 -0.1123 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9445 -0.0488 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2443 0.2827 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6746 1.8005 3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6047 3.5289 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2102 5.7260 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1337 5.3089 3.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2812 -0.7607 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8112 -0.1123 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2
+ OpenBabel08191913483D
+
+ 48 54 0 0 0 0 0 0 0 0999 V2000
+ 1.0326 0.0492 0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3035 0.0492 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0403 1.3255 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3516 2.5406 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0639 3.7396 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4444 3.7304 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1399 2.5317 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1826 0.0436 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0425 -1.2309 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3363 -2.4480 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0079 -3.6533 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4107 -3.6792 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1373 -2.4607 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5379 -2.4903 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1941 -3.7113 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4642 -4.9142 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0457 -6.5214 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.3802 -9.1340 1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2819 2.5515 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 34 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(c(c1)N)C
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9514 -0.0646 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4447 0.1454 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2860 1.1492 1.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5947 0.7257 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4598 -0.6716 3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3693 -2.8856 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3788 -3.2873 3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8377 -5.6371 3.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2133 -6.4016 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3946 -5.8257 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4930 -6.2102 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cnc2c(c1)CCC1C2O1
+ OpenBabel08191913483D
+
+ 20 22 0 0 0 0 0 0 0 0999 V2000
+ -2.5760 -0.9610 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3980 0.5570 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3370 -0.8330 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4172 -1.5421 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2182 -2.6259 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=S)(OCC(C)C)SCCl
+ OpenBabel08191913483D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CNCP(=O)(O)O
+ OpenBabel08191913483D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C(C1OC1)Cc1ccccc1
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0559 -0.0049 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1)C
+ OpenBabel08191913483D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 0.3673 -1.1235 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7479 -2.4681 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8001 -3.5571 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C
+ OpenBabel08191913483D
+
+ 64 68 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCC(CBr)Br
+ OpenBabel08191913483D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0984 -0.0048 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1ccc(cc1)N=O
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.6347 -0.8634 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=C/C1N(CCN(C)C)C=CN1C
+ OpenBabel08191913483D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC[C@@H](CBr)Cl
+ OpenBabel08191913483D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccccc1Cl
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCN(N=O)C
+ OpenBabel08191913483D
+
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+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 2.7410 0.0260 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3028 -0.4448 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2661 1.0630 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC[C@H]1CO1
+ OpenBabel08191913483D
+
+ 10 10 0 0 1 0 0 0 0 0999 V2000
+ 3.9377 -1.9297 3.0079 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC
+ OpenBabel08191913483D
+
+ 64 67 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 26 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O
+ OpenBabel08191913483D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+ 24 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C(=C)Cl
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0541 0.0794 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5808 -0.4623 1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3649 -1.6168 3.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6975 1.0825 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1241 0.0794 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7216 -2.0250 4.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6234 -0.6164 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)ON(C(=O)NC)C(=O)NC
+ OpenBabel08191913483D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9136 0.0477 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4236 1.1419 0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6871 4.2780 0.6221 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8420 3.2218 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9073 3.1079 -3.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4837 2.1619 -3.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7525 4.1641 -3.6558 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2425 5.2583 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5569 0.1857 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5569 -0.8867 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0271 5.0373 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3770 2.7226 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5835 2.5169 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9989 4.1378 -4.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8858 6.1928 -3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3125 5.2583 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8858 5.1204 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O
+ OpenBabel08191913483D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9802 0.0641 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5069 1.3572 0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8499 1.9260 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1234 2.3961 2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4529 2.4666 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4231 2.9511 2.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7585 3.0232 2.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7866 3.5265 3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1410 3.3797 3.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8813 3.3443 4.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7216 2.2569 3.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0022 2.6461 4.9957 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6286 3.8004 5.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6236 -0.6494 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6965 2.1407 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8584 2.9198 3.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5574 4.5335 3.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7187 3.5056 2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9382 3.7458 4.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0169 1.0196 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4300 -0.2046 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7245 1.4085 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5250 0.8597 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9730 3.5928 6.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3796 4.1489 6.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ON1C(C)(C)CCCC1(C)C
+ OpenBabel08191913483D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ -0.0060 1.9480 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0080 0.6700 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0180 -2.1540 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2210 -1.4870 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3240 -0.0020 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8430 0.1330 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2770 0.7210 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9394 2.2960 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1420 -0.4218 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1059 -1.9678 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0316 -3.1840 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0227 -2.0911 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1687 -1.5172 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0803 -2.0101 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1762 -0.3672 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8155 -0.3079 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9016 1.1688 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2428 0.2626 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8958 0.6554 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3572 1.7494 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cnc2c(c1)c1CCC3C(c1cc2)O3
+ OpenBabel08191913483D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ -2.7930 1.7830 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5920 0.6630 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0560 -0.5880 -0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6780 -0.7580 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8660 0.3820 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4540 1.6560 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5150 0.2070 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0590 -1.0630 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2470 -2.1770 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0920 -2.0360 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3160 -0.5000 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2383 2.7559 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6421 0.7887 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8524 2.5241 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1919 1.4670 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 2.4750 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3834 2.3376 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9029 2.2186 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9512 0.4620 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5258 -1.9325 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6828 -3.1542 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7000 -2.9003 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)ccc1c2ccc2c1cccc2
+ OpenBabel08191913483D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0228 -0.0890 -0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2878 -0.1832 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0204 0.5306 3.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0751 -0.3261 3.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4834 -1.1183 2.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7776 -1.0282 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5911 -1.9833 2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2731 -2.0711 3.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9124 -1.3082 4.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8178 -0.4253 4.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4457 0.3436 6.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1237 0.2646 7.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2637 -0.6375 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6637 -1.4180 6.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7587 -2.2784 6.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4326 -2.3497 7.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0446 -1.5775 8.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9796 -0.7293 8.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5128 -0.0236 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3357 1.1335 4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0744 -1.6199 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8962 -2.5793 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1076 -2.7374 3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6100 1.0071 5.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8197 0.8662 8.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0670 -2.8777 5.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2706 -3.0086 7.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5885 -1.6495 9.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6929 -0.1374 9.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOCCO
+ OpenBabel08191913483D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0140 -0.0970 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5073 1.0299 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5073 2.5632 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9127 2.5632 -1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3860 1.3206 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8793 0.1936 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5407 0.1936 -1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6573 0.0460 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5627 1.0299 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6573 3.1534 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8640 3.4995 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8640 1.7699 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0293 1.1776 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4560 1.3206 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2360 -0.7427 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2360 0.3367 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8740 1.0687 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC
+ OpenBabel08191913483D
+
+ 76 77 0 0 0 0 0 0 0 0999 V2000
+ 1.0636 0.0146 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8311 -2.7822 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4331 -1.6148 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8916 -0.8455 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4091 0.5559 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3756 1.4801 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1269 2.6516 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5290 3.0372 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4735 2.0978 -2.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8720 0.8809 -2.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9941 1.4157 -5.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0101 4.4031 -2.0523 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6594 5.0021 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1619 3.5898 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7830 3.2552 1.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2217 1.3777 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7039 6.0141 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 42 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2
+ OpenBabel08191913483D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cccc2c1nccc2
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ -1.8552 1.8201 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1387 2.9504 1.5487 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0132 0.5604 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1OC)nc1c(c2OC)CCO1
+ OpenBabel08191913483D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C
+ OpenBabel08191913483D
+
+ 68 71 0 0 0 0 0 0 0 0999 V2000
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+ 38 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC
+ OpenBabel08191913483D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9238 0.0561 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4171 0.5382 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9071 1.9017 1.6307 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0481 3.0009 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7414 5.2443 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8478 5.0791 2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0242 3.8415 2.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1206 2.8030 2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1171 3.6022 3.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1146 4.5307 3.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0962 4.1387 4.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8660 5.8817 3.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7958 6.1068 2.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5901 7.4936 1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4261 7.9834 2.3505 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5888 7.4170 0.6057 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6529 0.5382 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5779 6.1837 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2612 1.8657 3.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5304 6.6830 3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0334 1.5336 2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5386 1.6082 3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O
+ OpenBabel08191913483D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0768 0.0370 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5701 0.6799 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1605 1.7183 1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6430 -6.5921 2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6051 -5.8576 3.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7201 0.5916 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5802 -2.0155 3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9374 -4.0994 4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1scc(n1)c1ccc(s1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 2.1260 0.0590 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8100 -0.1810 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3370 1.1300 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6050 -0.0270 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1070 -1.2770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2760 -1.3730 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0031 -2.5047 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9987 -3.4765 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9155 -4.5017 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6049 -4.3124 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1522 -2.8554 -1.2485 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6192 -5.2450 -0.9660 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.1981 -5.0031 -2.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9178 -6.3844 -0.2663 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4692 1.0195 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7862 -0.7185 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6476 0.2127 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3628 -3.4510 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0590 -5.3435 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1ccc2c(o1)cc1c(c2)cco1
+ OpenBabel08191913483D
+
+ 20 22 0 0 0 0 0 0 0 0999 V2000
+ -3.9960 -0.9390 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9780 -0.2970 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8630 1.1390 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6710 1.7390 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4610 0.9870 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5590 -0.4060 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8010 -1.0120 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8180 1.5940 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3910 0.9240 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9060 -0.2940 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9380 -1.2770 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7504 1.7358 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6229 2.8079 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4296 -2.3167 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9142 2.6593 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9356 1.8450 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9569 -0.4948 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0729 0.0604 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5995 -0.8310 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9426 -2.2077 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6733 -2.6421 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4359 -3.1619 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4539 -4.1968 3.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2286 -4.7623 4.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8983 -4.1528 3.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8153 -3.3205 2.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2489 -2.4810 1.9845 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4620 -4.4314 4.5150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3726 -5.6786 5.3090 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.4727 -6.1433 5.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7224 -6.0133 6.0613 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7162 1.0481 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7162 -0.2555 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1429 0.0604 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6108 -1.1641 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7584 -0.3367 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3404 -1.2603 0.3998 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O
+ OpenBabel08191913483D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ 44108 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C
+ OpenBabel08191913483D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9552 -0.0568 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4652 1.3216 0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3799 1.9143 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9964 3.7613 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9610 3.0972 -2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2130 1.8336 -2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3895 1.2398 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7486 3.7049 -4.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4506 4.9656 -3.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8274 5.0174 -3.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3679 6.3193 -3.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7383 7.3431 -3.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3897 7.2036 -2.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7684 5.9989 -3.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4491 8.5668 -2.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9003 8.6745 -2.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7088 9.6829 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0638 1.2994 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5632 0.2247 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0813 3.9495 -4.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.2641 7.7736 -3.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9619 10.0284 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3858 10.4812 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9133 0.0282 -0.0411 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2833 0.0282 -0.0411 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.8964 0.2936 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0183 -0.2900 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6445 0.2633 -2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3223 -0.0460 -3.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3435 -0.8976 -3.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7584 -1.4955 -2.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0744 -1.1959 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8964 -2.4258 -2.3951 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.2523 -2.9474 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5595 -2.7102 -3.5598 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.3146 -1.3127 -5.1585 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8180 0.9420 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0303 0.3942 -4.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3566 -1.6563 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9667 0.0937 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4933 0.7468 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1230 3.0129 -1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4304 5.0647 -3.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0565 6.3024 -3.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4814 7.5277 -3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0023 8.6117 -4.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6100 -0.9150 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1730 2.8095 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1945 7.6441 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5671 9.5204 -3.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccccc1c1ccccc1
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.0004 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3331 3.1658 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9721 5.5254 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7277 5.9222 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9710 4.2584 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1ccc(cc1)C
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0190 0.0091 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5123 1.4206 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5534 2.3788 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3929 3.7652 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3283 4.6352 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4707 4.1365 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6668 2.7741 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7031 1.9136 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5044 5.0975 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6623 -0.3365 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6623 -0.6388 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0890 0.0091 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3353 1.5752 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4070 1.5745 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5133 4.1545 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1861 5.6909 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5514 2.3890 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8487 0.8582 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0478 5.7152 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8873 5.7123 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3056 4.5413 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9428 0.0749 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2328 0.0132 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6122 -0.8695 -2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0425 -0.8975 -3.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1323 -0.1098 -3.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6296 0.7106 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8615 0.8624 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2073 1.8599 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2887 2.6489 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1578 2.4359 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8969 1.4218 -2.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0919 1.3269 -3.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8715 2.4669 -3.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3062 3.0968 -2.1634 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9818 2.7609 -4.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3769 1.9301 -4.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7681 0.7639 -5.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6252 0.4126 -4.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5302 -3.5962 -7.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1793 -2.3310 -7.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6492 -1.4161 -6.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2983 -0.1510 -6.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3883 2.0471 0.7169 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.6851 2.9147 1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7067 1.2522 0.9316 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9428 0.0749 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4195 -1.5465 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3137 -1.5453 -4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6065 -0.1204 -4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4843 3.4544 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6804 3.9317 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5172 3.6738 -3.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2102 2.1967 -5.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6541 -3.8564 -7.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0554 -2.0708 -7.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7731 -1.6763 -5.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1743 0.1092 -6.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2c(c1)c1ncccc1cc2
+ OpenBabel08191913483D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0682 -0.0683 -0.0260 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3982 -0.0683 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0851 -1.2764 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4488 -1.3078 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1722 -0.1067 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4699 1.1202 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2360 2.3701 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3600 4.7631 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7492 4.6950 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3916 3.4908 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6472 2.3014 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2911 1.0423 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5861 -0.1078 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5365 -2.1951 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9645 -2.2453 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3220 5.5988 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4609 3.4537 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3603 1.0010 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2
+ OpenBabel08191913483D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9723 0.0032 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4990 0.1834 1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5501 -0.7347 1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7511 -0.3117 1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9691 0.9918 2.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9222 1.9181 1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2908 1.4748 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4638 1.9940 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1574 3.2983 2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3691 3.7627 2.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4596 2.8875 2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2882 1.4955 2.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3665 0.6328 2.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5777 1.1417 3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7506 2.5097 3.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7163 3.3778 3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9251 4.8703 3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9998 5.3627 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1112 3.0459 3.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9723 0.0032 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1682 -0.0521 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3732 -1.7810 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5470 -1.0125 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9718 1.8093 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2302 1.6062 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3557 3.9910 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5075 4.8146 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2441 -0.4220 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4033 0.4797 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2315 5.0570 4.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0093 5.3877 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1468 6.4134 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6934 5.1760 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3894 2.6225 4.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0630 4.1112 3.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0397 0.0815 0.0421 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4097 0.0815 0.0421 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.5848 3.7446 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6442 3.5564 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4522 2.9834 2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3743 3.3486 4.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8254 3.9423 2.2065 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.7909 4.4540 1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8476 3.7302 3.5598 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -1.3023 4.4046 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 8 1 -1 2 1 16 1 18 -1 19 1 21 -1 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C
+ OpenBabel08191913483D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
+ 0.9167 -0.0549 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3871 -0.0549 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9071 -0.0549 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4138 -0.5023 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3598 -1.7784 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7964 -1.7571 -3.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0845 -0.4673 -3.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8619 0.3352 -2.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5805 0.0184 -4.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8509 0.6336 -4.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9425 -0.1123 -4.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7825 -1.3304 -3.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3024 0.5463 -3.9288 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -7.9542 0.6572 -2.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -7.5305 1.9110 -3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3752 2.6967 -2.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6035 2.7663 -3.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4318 0.3433 -2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2006 1.2947 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.7046 1.1008 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5557 2.5517 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2638 -0.7274 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0528 -2.6301 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8827 -2.5999 -3.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8869 0.7281 -5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6658 -0.8129 -5.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5526 0.1349 -4.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7523 0.2369 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8994 2.1217 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6692 2.9114 -3.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7388 3.6133 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3460 2.9644 -4.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5398 2.2498 -3.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6843 3.6903 -3.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8858 -0.5416 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.9938 1.1021 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2033 1.8974 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.9755 0.1663 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8469 2.2825 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0564 3.0778 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3098 3.1797 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0517 0.0750 -0.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2697 0.0750 -0.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2756 1.1185 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9084 2.4828 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4140 2.7104 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0589 2.6548 1.7117 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9079 1.4862 2.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5856 1.8015 3.7335 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5201 3.1777 3.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8348 3.6958 2.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8365 5.1467 2.2994 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5464 5.9297 3.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5459 7.3945 3.2793 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2551 5.3387 4.6272 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2481 4.0453 4.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8667 3.4135 6.4368 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0171 1.0780 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8790 1.9509 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7591 7.8310 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(n1)cccc2
+ OpenBabel08191913483D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9861 -0.0817 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2761 0.1579 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6622 1.1444 2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0634 1.4071 3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5207 2.4828 4.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9577 0.6732 3.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4023 -0.3948 2.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7416 -0.6305 1.5898 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4563 -1.1621 3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2043 -0.7879 4.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9479 0.3957 4.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6290 0.9055 4.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9861 -0.0817 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4880 1.7531 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2943 3.0401 3.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6694 -2.0818 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0214 -1.4034 4.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7163 0.9111 5.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1792 1.4337 5.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 18 1 0 0 0 0
+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Nc1ccccc1)Nc1ccccc1
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 2.2836 -0.0255 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4886 1.0612 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5086 1.8152 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)nc(n2C)N
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0985 0.0014 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5919 -0.7491 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8165 -2.0891 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5561 -2.8270 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0324 -2.2108 3.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2110 -0.8089 3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0858 -0.0918 2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7021 -0.4917 4.6447 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7690 -1.5917 5.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3347 -2.6309 4.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2641 -4.0147 5.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2592 -1.6450 6.7652 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7419 1.0098 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7419 -0.4787 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2094 -2.5724 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7506 -3.8791 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0882 0.9628 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3755 -4.0569 6.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2444 -4.3479 5.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1282 -4.6465 4.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5793 -0.7932 7.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2791 -2.5337 7.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)[C@@H]1O[C@H]1c1ccccc1
+ OpenBabel08191913483D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ 1.0432 0.0814 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5365 1.1043 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6865 0.3332 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5335 1.1043 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8932 0.8525 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CBr
+ OpenBabel08191913483D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9384 0.0482 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2284 1.1218 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2916 1.1218 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9450 -0.4651 -1.4840 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9384 0.0482 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6483 1.1074 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6483 2.0026 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913483D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCC#N
+ OpenBabel08191913483D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+ 3.7228 -0.6995 -2.2746 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7919 -1.9255 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6348 -0.9719 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5852 -1.4613 -2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(C(=O)Cl)C
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0070 0.0739 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7581 2.4391 -1.0372 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8722 0.6956 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6504 0.4215 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6504 -0.9200 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5095 -0.2707 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl
+ OpenBabel08191913483D
+
+ 69 74 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl
+ OpenBabel08191913483D
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 2.1370 -0.0110 -0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F
+ OpenBabel08191913483D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9765 -0.0883 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1ncc2c(c1)cccc2
+ OpenBabel08191913483D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(C(=O)NC(=O)N)(CC)Br
+ OpenBabel08191913483D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3
+ OpenBabel08191913483D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
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+ 3.3845 0.5008 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0362 0.0740 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 1 27 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1
+ OpenBabel08191913483D
+
+ 36 38 0 0 1 0 0 0 0 0999 V2000
+ 0.6149 5.0759 8.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3799 5.8669 8.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4156 6.3611 8.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1439 6.0603 6.6161 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0541 5.4887 5.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7843 6.2514 5.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7064 5.5042 4.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1286 4.2910 4.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4044 3.6151 5.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4016 4.2390 6.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2784 3.5927 3.9163 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7651 3.8934 3.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3308 2.5589 4.3223 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6593 1.8046 5.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9050 0.5584 5.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6940 2.5407 6.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8750 2.5367 7.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7289 2.9734 8.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6973 3.6610 9.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5837 3.6831 8.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6103 3.1598 7.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2801 5.0401 9.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5731 5.5500 8.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6916 4.0807 8.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8114 6.5911 6.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6622 7.3096 4.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0882 5.9534 3.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6218 2.5854 5.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8961 3.7131 7.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6486 3.4097 3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4361 1.6539 3.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8127 2.2311 7.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5085 2.7296 9.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7312 4.1734 10.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6786 4.1141 9.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7499 3.2519 6.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 32 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 34 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCCN(N=O)CC
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9364 -0.0756 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4630 -1.3286 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9697 -2.4363 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4897 -2.4363 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9797 -2.6622 0.9142 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7961 -3.7887 1.1988 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0923 -4.5729 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6246 -1.7220 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1398 -0.3355 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9364 -0.0756 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8197 -1.4930 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6070 -1.3286 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6130 -3.3805 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6130 -2.2719 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8464 -3.2161 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8464 -1.4921 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5606 -1.6902 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0674 -2.0454 2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6969 -0.0121 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8813 0.3488 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2038 -0.3673 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccn(c(=O)n1)CC(CN=N#N)O
+ OpenBabel08191913483D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0416 -0.0879 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3066 -1.2011 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8014 -0.8680 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2295 -1.8325 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0975 -3.1667 -1.9248 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2056 -3.4688 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0673 -4.6774 -0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5922 -2.4747 -0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9335 -4.2105 -2.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3986 -3.9074 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7550 -2.5573 -2.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5187 -2.5886 -4.3179 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3539 -2.8266 -4.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2374 -3.0547 -5.1974 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2062 -4.9157 -2.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5316 0.6845 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0616 -0.0879 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3036 0.0701 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6329 -1.5540 -3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7615 -4.2332 -3.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6827 -5.1609 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5706 -3.8846 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7863 -2.3440 -2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1464 -1.7975 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0455 -4.9370 -3.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 14 3 0 0 0 0
+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=Cc1ccc(cc1)C
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9340 0.0245 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2538 -1.1006 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2463 -1.1572 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9387 -2.3090 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3035 -2.3485 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0343 -1.2090 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3852 -0.0570 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0015 -0.0422 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5525 -1.2359 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3990 0.9095 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0040 0.0245 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8070 -1.9753 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3840 -3.1827 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8080 -3.2462 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9439 0.8120 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4990 0.8558 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8594 -1.4543 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9268 -1.9901 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9399 -0.2821 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 9 17 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C
+ OpenBabel08191913483D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0603 0.0625 0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3312 0.0625 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0912 -1.2220 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6243 -2.2125 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0667 -2.2274 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8877 -3.9960 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1315 -4.4711 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0475 -3.5406 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4924 -3.8724 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1778 -3.3164 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1941 -1.0425 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8570 0.1656 2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7682 0.7941 1.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4069 -1.8320 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7679 -4.6016 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0939 -3.2931 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0562 -1.8861 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4840 -1.1453 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7001 -1.2660 -2.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7168 -4.4771 -2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3533 -4.5003 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8662 0.9666 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0380 -1.6667 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2741 -1.7917 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5966 -5.1266 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8526 -4.9389 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1805 -3.8087 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6008 -4.9369 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5363 0.4869 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2028 -1.6152 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6520 -1.5434 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6476 -4.3746 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0499 -5.0785 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0218 -5.2567 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7440 -1.5006 -2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2361 -1.6571 -3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5735 -0.2039 -2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6537 -5.5452 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1798 -4.0622 -3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5560 -4.1627 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2842 -4.2627 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2210 -4.0323 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4282 -5.5610 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2
+ OpenBabel08191913483D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9894 -0.0156 0.0982 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3594 -0.0156 0.0982 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9725 -0.9322 0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0944 1.0833 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7984 2.4229 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6037 3.4032 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7814 3.0706 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0097 1.6978 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1847 0.7170 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0670 1.3319 -2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7805 2.2307 -3.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5656 3.6556 -3.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6740 4.0633 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7024 5.4370 -1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4833 6.3325 -2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2072 6.0246 -3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2293 4.6754 -4.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8356 4.4464 -5.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4202 5.4453 -6.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4471 6.7378 -5.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8404 7.0247 -4.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9168 2.7067 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3402 4.4315 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4117 -0.3199 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3122 0.2947 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4931 1.8976 -4.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1182 5.7429 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5562 7.3252 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8326 3.4543 -5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8608 5.2257 -7.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9393 7.5105 -6.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8496 8.0301 -4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 19 20 2 0 0 0 0
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+ 20 31 1 0 0 0 0
+ 21 32 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)nc1c(n2)ccc(c1)N
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9701 0.0685 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2351 0.7849 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5980 2.0721 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1429 2.7800 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3190 2.2129 2.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7029 0.8604 2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8840 0.1796 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8060 0.2966 2.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5522 0.9649 3.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1710 2.3166 4.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0696 2.8804 3.6777 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9926 2.9965 5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1149 2.4092 5.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5138 1.1305 5.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7763 0.3817 4.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7421 0.5623 5.7748 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4601 -0.4286 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1421 -0.8071 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7284 3.9831 5.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7160 2.9512 6.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0927 -0.6007 4.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0439 -0.3747 5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2926 1.1049 6.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2-c3c([C@H](c2c1)C)cccc3
+ OpenBabel08191913483D
+
+ 29 31 0 0 1 0 0 0 0 0999 V2000
+ 0.9834 -0.0986 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4767 0.4202 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1990 1.3918 -3.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6251 1.6424 -5.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0189 0.4425 -5.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8542 -0.6447 -4.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.3271 0.0354 -3.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4597 0.4193 -7.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5110 1.5902 -7.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1212 2.7863 -7.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 2.8196 -5.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6267 -1.0956 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6267 0.5333 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3855 3.3013 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7960 -1.1102 -4.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0911 -1.4884 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3045 -2.1817 -6.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7620 -0.5052 -7.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8531 1.5701 -8.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1625 3.6897 -7.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3775 3.7475 -5.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N
+ OpenBabel08191913483D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8724 2.4853 0.0303 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.0985 2.4876 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1852 3.6705 0.0332 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -3.8693 -0.7096 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7863 -0.0325 -2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3963 -0.6819 -3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0924 -2.0172 -3.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1954 -2.6922 -2.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5530 -2.0503 -1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6615 -2.7119 -0.7308 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.1164 -2.1418 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3644 -4.0214 -1.0026 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -5.7259 -2.6980 -4.5022 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7101 -0.5080 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7132 1.0095 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0266 0.9875 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0996 -0.1566 -3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9857 -3.7226 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3894 -2.1957 -5.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5020 -3.6728 -4.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 8 1 10 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
+ OpenBabel08191913483D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9572 -0.0028 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2819 4.2002 -2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1021 2.8624 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3498 5.3084 -2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8303 5.4168 -2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1651 4.4823 -4.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0189 3.5550 -3.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5239 4.6454 -5.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1196 2.5613 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4060 5.1443 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0611 6.4236 -3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7441 4.0305 -6.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1920 7.7408 -4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5338 8.1275 -2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 40 1 0 0 0 0
+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0092 -0.0635 0.0767 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C
+ OpenBabel08191913483D
+
+ 44 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0761 -0.0645 -0.0069 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.1811 -0.3997 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 8 1 10 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCCBr
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+ 0.5035 0.8190 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5665 0.8190 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCOC(=O)C(=C)C
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.8188 -4.7249 -3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7206 -2.9807 -3.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1
+ OpenBabel08191913483D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC
+ OpenBabel08191913483D
+
+ 79 78 0 0 1 0 0 0 0 0999 V2000
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+ 28 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(c1ccc(cc1)O)(C)C
+ OpenBabel08191913483D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=C(Cl)Cl)Cl
+ OpenBabel08191913483D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
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+ 3 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(Cn1cncc1)N
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C
+ OpenBabel08191913483D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
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+ 26 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3
+ OpenBabel08191913483D
+
+ 33 38 0 0 0 0 0 0 0 0999 V2000
+ 4.0980 -1.2330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2ccccc2cc2c1cccc2
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)CCCCCCCCC(=O)OCCCC
+ OpenBabel08191913483D
+
+ 56 55 0 0 0 0 0 0 0 0999 V2000
+ 0.9763 -0.0431 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913483D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ 3.8776 -5.2826 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1
+ OpenBabel08191913483D
+
+ 40 45 0 0 0 0 0 0 0 0999 V2000
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+ -3.4870 0.4760 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCC(=O)CCc1ccc(c(c1)OC)O
+ OpenBabel08191913483D
+
+ 46 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0183 0.0767 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5850 1.7649 3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl
+ OpenBabel08191913483D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1
+ OpenBabel08191913483D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
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+ -0.9173 1.7273 -2.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6273 0.9437 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9919 0.2424 -0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1473 0.9437 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8268 1.0577 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2058 0.7542 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8929 0.7193 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1634 0.6765 -2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7987 0.8344 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0275 0.8845 -3.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6452 0.7805 -4.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8966 1.0944 -4.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2535 -0.1257 -5.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7202 -0.1026 -6.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0697 1.1685 -6.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7258 2.3903 -6.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2607 2.3785 -5.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0794 -0.0989 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5673 1.3141 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6527 3.2220 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0794 2.2273 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8594 2.3700 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8594 0.7325 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3519 1.3489 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7284 0.5380 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9628 0.7244 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6626 0.5176 -3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1547 1.0893 -4.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6559 -0.1108 -6.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0620 -1.0120 -5.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3142 -0.1335 -5.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9220 -0.9488 -6.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1183 1.1728 -7.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5134 1.1972 -7.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3306 2.3764 -5.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9165 3.2721 -6.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0950 3.2087 -5.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6488 2.4510 -6.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 42 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2
+ OpenBabel08191913483D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0146 0.0967 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5080 1.3540 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0146 2.5782 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7855 2.6376 -1.2039 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8605 3.9436 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1229 4.6865 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6205 3.7781 0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0352 6.1278 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7013 6.6884 -1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4059 5.8401 -2.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4581 4.5485 -2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6141 8.0851 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9289 8.7971 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3239 8.2857 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3346 6.9920 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5180 8.9654 3.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8249 9.5033 2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8593 10.8991 2.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0971 8.6256 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4040 9.1635 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6580 0.0734 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6580 -0.7651 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0846 0.0967 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5620 1.3540 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8646 1.3773 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2173 1.8428 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9102 6.2560 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0101 3.9462 -3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0946 8.5595 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8765 9.8569 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4921 7.9137 3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3647 11.5086 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0712 7.5738 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4299 10.2152 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 24 1 0 0 0 0
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+ 16 31 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 18 32 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)c1ccccc1C(=O)Cl
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0031 0.0824 0.0565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7831 0.0824 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4186 1.1508 0.3211 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5431 -1.1953 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6127 -1.5358 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4265 -2.5666 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0586 -3.3941 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9539 -3.0355 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1823 -1.9624 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9042 -1.6506 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5535 -2.3811 -3.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8986 -0.2625 -1.5635 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8060 -1.0624 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4083 -2.6836 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5960 -4.2968 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6864 -3.5986 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 8 16 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1cccc2c1nccc2
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9270 0.0533 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4204 -1.1691 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9270 -1.1326 2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1237 0.0756 2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5907 0.1152 4.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8695 -1.0363 4.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6796 -2.2903 4.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1936 -2.3513 2.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9607 -3.5303 2.2629 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2267 -4.6411 2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7204 -4.6950 4.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9470 -3.5202 4.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5704 0.9395 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5704 0.0276 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9970 0.0533 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6496 -1.1691 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7770 -2.0553 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9203 0.9867 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7318 1.0610 4.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2341 -0.9816 5.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0549 -5.5691 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9123 -5.6330 4.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3304 -3.5292 5.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 16 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl
+ OpenBabel08191913483D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0019 0.0634 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2728 0.0634 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0078 -0.5245 -1.2065 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4778 -0.5245 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2728 -1.1125 -2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0078 0.6513 1.0518 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2728 1.2393 2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7580 2.4076 2.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1489 2.9881 3.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0575 2.3629 4.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5677 1.1602 3.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1884 0.6063 2.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7293 0.3607 4.6806 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3009 3.1052 5.7669 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8345 -1.5324 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8345 0.0174 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8345 -0.0587 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6576 -1.9136 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6577 -0.3638 -2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9681 -1.4881 -3.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0278 0.6513 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6171 2.8753 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5209 3.9059 4.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8205 -0.3083 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 4 15 1 0 0 0 0
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+ 10 14 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)Cl)C
+ OpenBabel08191913483D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0538 -0.0509 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3188 1.2169 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6875 2.1289 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0478 3.3437 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9339 3.6888 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2855 2.7982 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7897 1.4905 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3980 3.2410 2.0589 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4821 5.1037 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5438 -0.9306 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0738 -0.0509 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5217 1.9498 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0731 3.9883 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2460 0.7033 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5495 5.0778 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1969 5.5379 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0859 5.6913 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 7 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1cccc3CC2
+ OpenBabel08191913483D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0753 0.0142 0.0642 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4453 0.0142 0.0642 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0584 0.6704 0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1803 -0.7725 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8417 -0.7774 -2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4843 -1.6227 -3.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4766 -2.4614 -2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7961 -2.4864 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1872 -1.6464 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6538 -1.7564 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6393 -2.6526 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2227 -3.5072 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7801 -3.4298 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2599 -4.1921 -2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3154 -3.4900 -3.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0674 -0.1218 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1986 -1.6065 -4.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2346 -1.1371 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9825 -2.7106 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9921 -4.1984 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3135 -4.1186 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0671 -5.2410 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7275 -4.1968 -4.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9283 -3.0118 -4.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 14 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
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+ 15 24 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9014 0.0087 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1664 0.8025 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5220 2.1164 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2281 2.8841 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4063 2.3527 2.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7825 0.9717 2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9543 0.2290 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8874 0.4404 2.9035 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6425 1.1668 3.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2690 2.5471 4.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1657 3.0786 3.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0999 3.2892 4.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2239 2.7344 5.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6157 1.4305 5.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8689 0.6211 4.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8465 0.9006 5.7506 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3914 -0.5420 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2066 -0.7796 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8908 4.0849 3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8414 4.2972 5.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8322 3.3234 6.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1798 -0.3804 4.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1431 -0.0544 5.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4038 1.4879 6.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9438 -0.0571 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4371 -1.0229 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2936 -0.5989 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6374 -2.9379 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9151 -7.4581 -3.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0469 -7.9856 -3.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7500 -7.0122 -2.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4601 -9.3910 -3.1659 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.5871 -0.3626 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0138 -0.0571 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3462 -2.2677 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4148 -1.2731 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1403 -5.3645 -3.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1805 -7.9798 -4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2cccc(c2nc2c1cco2)O
+ OpenBabel08191913483D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0765 -0.0611 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6032 -1.2279 -0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9462 -1.4676 -1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0217 -1.9187 -2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3105 -2.1066 -2.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2377 -2.5696 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9134 -2.8677 -4.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6506 -2.7087 -5.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3606 -2.2325 -4.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6713 -2.0554 -4.6766 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2133 -1.2832 -2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2984 -0.8558 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3793 -0.8607 -2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9869 -1.2870 -3.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3518 -3.0200 -6.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5883 -1.8854 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2449 -2.7096 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6772 -3.2302 -5.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3414 -0.5532 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3770 -0.5665 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0720 -3.3575 -7.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=CC=CC1O
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0786 -0.0589 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6053 1.2197 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2271 1.7632 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4183 3.0538 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0294 3.8598 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4134 3.2920 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1906 1.9626 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5024 1.4233 -1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0786 -0.0589 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1868 1.1223 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2362 1.1514 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1111 3.4813 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1868 4.9038 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8871 3.8809 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5745 1.8822 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9671 1.5642 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)C(c1ccccc1)(C)C
+ OpenBabel08191913483D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8992 -0.6142 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5410 0.0716 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0563 -0.7645 -3.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6849 -2.0158 -3.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9946 -2.6161 -2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5706 -1.8939 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9481 -0.6138 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8598 1.5347 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6383 1.1371 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7986 -0.3546 -3.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9119 -2.5320 -4.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7815 -3.6632 -2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9702 -2.3671 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5939 -0.1201 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0174 -0.5820 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6216 -1.6328 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5056 2.0284 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4712 2.0281 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9291 1.5665 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2
+ OpenBabel08191913483D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0654 -0.0753 -0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4354 -0.0753 -0.0073 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.7953 -0.8266 -4.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0178 -1.5477 -4.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7609 -2.2305 -5.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9348 -2.9147 -5.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3637 -2.9307 -3.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2973 -2.2123 -6.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1138 -1.5149 -7.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0126 -2.8787 -7.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6684 -1.5907 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4986 -3.4306 -5.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1126 -3.3609 -10.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 33 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Ic1cc(Cl)c2c(c1O)nccc2
+ OpenBabel08191913483D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0636 -0.0477 0.0607 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2136 -0.0477 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1782 -1.2649 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9847 -2.8516 0.0219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9003 -0.1604 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2534 1.0913 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8630 1.1112 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1538 2.3413 0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9974 2.2388 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2905 -0.1700 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2932 -2.1060 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1538 2.3420 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8207 0.9862 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cccc(n1)F
+ OpenBabel08191913483D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0484 -0.0736 0.0474 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3784 -0.0736 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0909 1.1134 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4113 1.1163 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1259 -0.0727 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4518 -1.1967 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0526 -1.1966 0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1082 -2.3457 0.0289 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6614 1.9797 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8389 1.9834 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1959 -0.0719 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)[nH]c1c2ccnc1C
+ OpenBabel08191913483D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9085 -0.0148 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1985 0.9468 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8861 0.4965 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6963 1.2572 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4835 2.5536 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3013 3.1336 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5307 2.2666 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3012 4.4260 1.7252 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3622 4.8220 2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1591 3.6960 2.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3136 3.8464 3.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6812 5.0964 3.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9072 6.2075 3.6847 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7589 6.0810 2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9191 7.3081 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9085 -0.0148 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0989 -0.5511 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5555 0.8302 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4093 2.6210 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4171 5.0617 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9151 2.9935 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5669 5.2112 4.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0643 7.1800 3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8573 7.4354 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3731 8.1728 3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c(c1)C)Cl
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9896 -0.0877 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2796 0.0776 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6440 -0.5938 -2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0840 -0.3897 -3.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9556 0.7069 -3.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3031 1.3626 -2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8172 0.9700 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2374 2.5563 -2.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5851 1.1996 -5.1621 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9896 -0.0877 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4695 -1.2741 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0315 -1.0652 -4.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2723 1.3422 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7918 3.3002 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1677 2.2423 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4102 2.9668 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(CC(=O)CC)N=O
+ OpenBabel08191913483D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0516 0.0757 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5449 -0.4555 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5449 1.8498 2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9251 1.8498 2.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6601 2.6378 3.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5340 3.6624 2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7942 3.6426 2.6693 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9006 4.7105 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9276 5.5524 2.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6351 1.0886 1.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8612 1.0886 1.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6949 1.0741 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5251 -0.4555 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9016 -1.4539 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6949 0.0575 3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1216 0.4315 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9016 2.4742 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9016 2.2237 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2753 1.9867 3.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9648 3.1412 3.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3760 4.2262 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6644 5.3400 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1638 4.9229 2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4818 6.2903 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4523 6.0368 3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)c1ccc(cc1)O
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0423 0.7026 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4223 0.7579 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1556 0.2125 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5193 -0.4514 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1210 -0.4892 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5020 0.3194 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4743 1.1411 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9208 1.2256 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0855 -0.9097 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6064 -0.9733 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9267 0.7958 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)c1ccccc1OCC1CO1
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3066 1.1955 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6553 1.6122 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5405 1.0967 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0428 0.3371 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7122 -0.0026 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2419 -0.8711 1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8681 -1.2263 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4768 -1.9291 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4573 -3.4578 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6863 1.4176 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9807 2.3998 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2757 -0.3433 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7007 -1.8824 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7678 -1.1563 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7318 -4.1948 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7119 -4.0312 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O
+ OpenBabel08191913483D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0168 0.0556 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5435 1.3722 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9749 0.5254 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5017 2.5061 3.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4588 3.0458 3.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1611 3.0712 3.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1793 2.5796 2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5996 2.5594 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7051 3.6378 4.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2047 3.9462 5.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6602 -0.2819 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0868 0.0556 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3747 1.9410 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2418 1.4502 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8742 -0.7605 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2688 -2.3445 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8180 0.0262 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0198 2.8014 4.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6670 3.0923 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9115 1.5467 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2323 3.0250 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4740 2.9570 4.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1996 4.5233 4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 22 23 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+OCc1ccc(cc1)Br
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9607 0.0573 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4873 0.3332 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9940 -0.7336 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5633 -0.4344 3.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8188 -1.4269 4.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5159 -2.6875 4.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9513 -3.0508 2.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6986 -2.0569 1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8239 -4.0663 5.2957 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9607 0.0573 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8440 1.2920 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5827 0.3332 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8112 0.5803 3.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2559 -1.1859 5.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7148 -4.0733 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2823 -2.3067 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO
+ OpenBabel08191913483D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0683 -0.0635 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5716 1.4192 1.9246 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3066 2.6098 2.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4204 3.0727 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2021 3.9928 2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7794 4.6498 3.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6357 4.1845 4.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8876 3.1969 3.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4997 5.8185 4.0225 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7826 7.5942 5.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2133 8.5456 4.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8184 9.6960 5.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9604 9.8504 6.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5697 8.9341 7.3888 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9867 7.8185 6.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3066 0.2287 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9394 -0.9562 2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5433 -1.1989 2.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0683 -0.0635 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9516 1.9696 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4751 1.1886 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7449 2.3627 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7449 0.6382 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6673 2.7627 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2056 4.1684 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3187 4.5953 5.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9590 2.8983 3.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0818 8.3937 3.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1693 10.4519 4.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4074 10.7520 6.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6678 7.0742 7.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0481 0.0133 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3586 0.4115 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4744 -1.8228 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1979 -0.7408 3.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0433 -0.3890 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N
+ OpenBabel08191913483D
+
+ 46 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0673 0.0703 -0.0228 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8473 0.0703 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3540 -1.3034 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7507 -2.5422 -0.7882 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9407 -2.5422 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4340 -2.8756 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9407 -1.8352 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1148 -1.1339 2.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3412 -2.4513 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2150 -1.5393 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6234 -0.6919 -0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4398 0.1600 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0360 -2.8756 0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7710 -4.0959 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0419 -4.0959 0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0110 -5.3577 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1371 -5.7884 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8506 -4.6809 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7245 -4.4046 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9847 -4.5491 0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1328 -3.9850 2.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2040 0.3050 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4240 -1.3034 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9973 -1.5380 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5840 -1.5752 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5840 -3.2746 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7907 -3.8426 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7259 -0.9421 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9563 -3.0110 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8062 -3.1240 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9748 0.8328 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1351 -0.4304 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8246 0.7197 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5460 -2.0288 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3958 -5.1632 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7063 -6.1373 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3979 -6.6767 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7523 -5.9829 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3156 -3.7927 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7077 -3.8032 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3586 -4.3543 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2058 -5.9442 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 25 1 0 0 0 0
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+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9248 -0.0657 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1898 -0.3812 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5887 0.1976 2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0428 -0.0945 3.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1147 -1.0104 3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5370 -1.6256 2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8518 -1.2773 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5479 -2.4897 2.3273 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.9525 -3.0783 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2005 -2.8324 3.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8280 -2.2594 4.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7750 -1.3444 4.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5403 -2.6453 5.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5579 -3.5360 5.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9227 -4.0887 4.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2660 -3.7530 3.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0335 -5.0499 4.4918 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4148 0.1532 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9448 -0.0657 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4089 0.8846 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2715 0.3685 4.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1394 -1.7068 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2485 -2.2997 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1295 -3.6179 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7740 -3.7459 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4833 -0.9127 5.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2790 -2.2368 6.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0937 -3.8229 6.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5620 -4.1876 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3089 -5.4595 3.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5288 -5.3074 5.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
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+M CHG 1 8 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C
+ OpenBabel08191913483D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9707 0.0093 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2607 -0.5192 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1795 -0.5192 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8996 0.0168 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4196 0.0168 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1083 -0.3903 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9808 -1.0551 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5019 -0.3996 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1531 0.0326 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4302 0.4159 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0902 0.4137 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5463 0.0601 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3231 -0.3107 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7522 -0.7388 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3374 -0.8048 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1949 -1.2694 -3.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4720 -1.4573 -4.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3677 -1.1372 -3.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7731 -1.9567 -5.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9707 0.0093 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7145 -0.9173 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3646 0.4149 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0508 -1.0551 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9480 0.7255 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5493 0.7222 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0065 0.3797 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3881 -0.2766 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3482 -1.2850 -6.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3505 -2.9310 -5.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8326 -2.0056 -5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 19 1 0 0 0 0
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+ 19 29 1 0 0 0 0
+ 19 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9162 0.0537 -0.0098 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2862 0.0537 -0.0098 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.8993 0.8228 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0212 -0.8683 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6765 -1.0746 -2.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2915 -2.0397 -2.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3149 -2.8335 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6863 -2.5969 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9924 -1.6002 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6916 -3.2777 -0.4517 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3524 -4.1502 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9608 -4.4066 -2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9348 -3.7569 -3.1457 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7561 -5.3380 -3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8693 -5.8866 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2445 -5.6233 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4941 -4.8004 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7085 -6.7801 -3.6086 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.7150 -7.2845 -3.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3661 -7.0493 -4.9076 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9235 -0.4641 -2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0069 -2.2017 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2280 -1.4322 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4729 -5.5935 -4.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1253 -6.0766 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7616 -4.6399 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 20 1 0 0 0 0
+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc(cc1)Sc1ccccc1
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9294 0.0416 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1556 0.0416 0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8906 -1.1396 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9371 -1.5764 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7642 -2.5423 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4222 -3.2512 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3381 -2.8067 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5574 -1.7814 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3391 -4.7315 -1.7969 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5888 -5.4375 -3.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9808 -6.6819 -3.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5961 -7.1535 -4.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4695 -6.3931 -5.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0330 -5.1491 -5.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5474 -4.6687 -4.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1049 -1.2161 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7343 -2.7101 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0942 -3.2639 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6729 -1.4976 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8169 -7.2362 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3936 -8.1990 -4.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9538 -6.7322 -6.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0739 -4.5409 -6.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9181 -3.6661 -4.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 16 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2
+ OpenBabel08191913483D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 4.8980 0.7200 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8670 -0.7150 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7070 -1.4120 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4450 -0.7230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4510 0.7200 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7090 1.3960 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2370 1.4090 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 0.7280 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0010 -0.7170 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2330 -1.4020 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2320 -1.4000 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4440 -0.7170 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4480 0.7230 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2350 1.4110 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7180 1.3920 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9010 0.7130 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(CO)(CO)CO
+ OpenBabel08191913483D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CC(O)C)C
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+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913483D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C
+ OpenBabel08191913483D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2c(cc1OC)nc1c(c2OC)cco1
+ OpenBabel08191913483D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCOO
+ OpenBabel08191913483D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCCCN(N=O)C
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C
+ OpenBabel08191913483D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+ 0.6314 1.3225 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O
+ OpenBabel08191913483D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0975 -0.0138 -0.0173 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4675 -0.0138 -0.0173 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.5621 1.1144 -6.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7925 -2.4928 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8040 -1.9287 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8347 -0.4523 -5.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.2645 -1.7962 -3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)O)C(C)C
+ OpenBabel08191913483D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 2.5000 1.2200 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2870 0.3340 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3340 -1.0690 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1230 -1.7850 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.1500 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1420 0.2310 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0530 0.9640 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2950 0.9430 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3829 -1.9593 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2239 -1.6407 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1624 -1.6046 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4925 1.8319 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4885 1.8434 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3830 0.6158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2715 -1.5831 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1520 -2.8546 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0112 2.0331 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1754 0.4688 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1473 -3.0030 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4595 -0.5970 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1291 -2.2105 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6752 -1.8904 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5704 -1.8289 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0676 -2.1743 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3980 -0.5609 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C
+ OpenBabel08191913483D
+
+ 86 93 0 0 0 0 0 0 0 0999 V2000
+ 0.9112 -0.0288 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 45 86 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2
+ OpenBabel08191913483D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0786 0.0426 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5886 -0.6017 -1.1823 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2565 -1.8013 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5770 -6.4214 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6150 -7.4660 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1060 -8.6787 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7567 -8.7541 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0143 -7.6230 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9797 -10.2825 0.2263 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2879 -10.3911 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9009 -9.8196 0.4765 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7219 -0.4964 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0243 -4.5324 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9924 -2.8608 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3692 -1.0501 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4540 -5.3459 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6012 -7.3779 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9734 -7.7111 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8031 -11.3447 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC
+ OpenBabel08191913483D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
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+ 9.2643 -5.7977 3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNc1nncc2c1cccc2
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9216 0.0024 0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3968 -1.8181 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1932 -3.0160 1.6600 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9872 -3.4929 2.6807 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9324 -2.7280 3.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2531 -1.4386 2.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4653 -0.9614 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8672 0.9925 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3312 -0.6726 3.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6947 -1.9638 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5026 -3.0985 3.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1792 0.6777 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1294 1.9186 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4758 1.0886 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8991 -1.0165 3.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCOC(=O)C=C
+ OpenBabel08191913483D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9352 0.0612 0.0453 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7152 0.0612 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2218 1.0318 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0718 -0.9232 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2918 1.0318 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8652 2.0162 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2062 0.0688 4.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3731 -0.4825 5.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7818 -0.1231 4.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1nccnc1C
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.8260 -1.4710 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5620 -0.7020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5760 -1.3750 0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7170 -0.6860 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7170 0.6860 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5750 1.3750 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5620 0.7020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6471 -1.2074 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6470 1.2076 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccccc1N
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0827 0.0420 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2368 -0.9381 3.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7840 -0.3486 4.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0321 1.0222 4.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7398 1.8002 3.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2167 1.2017 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0536 2.0170 1.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0390 -1.9896 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0163 -0.9440 5.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4477 1.4807 5.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9212 2.8546 3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1460 3.0172 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4407 1.5825 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4
+ OpenBabel08191913483D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O
+ OpenBabel08191913483D
+
+ 39 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0946 -0.0244 0.0215 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0546 -0.0244 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1851 3.3652 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4651 0.5463 -5.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1185 2.3502 -5.7378 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8218 -0.1356 -6.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8218 0.2433 -4.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN[P@]1(=O)OCCCN1CCCl
+ OpenBabel08191913483D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 7.8280 -2.2940 -2.4543 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5205 -4.2185 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8546 -4.3966 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2612 -3.2884 -3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8666 -3.4350 -5.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4593 -2.8748 -6.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3735 0.1316 -3.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1819 -1.1255 -2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)CNC(=O)CBr
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0796 0.0572 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5730 -1.1058 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9490 -0.8019 3.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4590 0.4617 4.4422 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6139 0.4473 5.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1903 1.5398 6.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2467 -0.8742 6.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2667 -1.9882 5.0192 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7230 0.9770 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7230 -0.0439 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4970 -1.1058 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9296 -2.0256 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5924 -1.6206 4.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0190 -0.8019 3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7054 1.3485 4.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1384 -1.3813 6.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6315 -0.6893 7.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(C)cccc1O
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0928 -0.0370 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5861 -1.3716 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7092 -2.2487 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9783 -3.6415 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4101 -3.8241 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1284 -2.7073 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6313 -1.5139 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3387 -0.3575 -1.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7361 0.1145 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1628 -0.0370 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7187 -2.8765 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5075 -2.5314 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8359 -1.2287 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6828 -4.4151 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8839 -4.7677 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0607 -2.8172 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9664 0.5519 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@@H](CN)O
+ OpenBabel08191913483D
+
+ 17 16 0 0 1 0 0 0 0 0999 V2000
+ 1.0288 -0.0140 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5221 -0.0583 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0288 1.1600 2.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.5221 2.4226 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9479 2.4226 1.6039 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5554 1.1186 3.6198 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6721 0.8748 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6721 -0.8717 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0988 -0.0140 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5479 -0.0583 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8788 -0.9472 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0988 1.1600 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8788 3.2803 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8788 2.4538 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2879 3.2699 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2879 1.6051 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4446 1.1186 3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)CC1OC1
+ OpenBabel08191913483D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4050 -0.7012 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0361 -2.1676 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3064 -0.4929 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2794 1.0216 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3205 -0.1485 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6585 -2.9615 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)CC(=O)C
+ OpenBabel08191913483D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0151 0.0673 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5418 -0.0397 1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8848 -1.1711 2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3782 -1.2856 3.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8848 -0.1057 4.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0589 0.6896 4.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3792 0.1229 4.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6584 0.9784 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6585 -0.7633 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0851 0.0673 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6918 -1.2856 3.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7348 -2.1968 4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8221 -0.7276 5.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8221 0.2642 3.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5455 0.9932 5.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN1CCN=N1
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9239 -0.0646 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4173 1.0813 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9073 0.9145 -2.2431 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9292 -0.3848 -3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0540 -0.0740 -4.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0993 1.4339 -4.1710 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5673 -0.9926 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9939 -0.0646 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6527 1.0813 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7739 2.0092 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0914 -1.2732 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0070 -0.5491 -3.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9931 -0.4930 -3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8235 -0.4916 -5.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 7 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913483D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9506 0.0335 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1687 0.0335 0.0802 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.6387 0.0335 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3253 1.2276 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7167 1.2469 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4240 0.0590 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7348 -1.1540 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2483 -3.5484 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4650 -2.4377 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2541 -4.9251 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4837 -6.0524 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0883 -5.9495 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4740 -4.7016 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7831 2.1501 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2390 2.1808 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4939 0.0699 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3211 -5.0055 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9479 -7.0164 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4899 -6.8365 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4064 -4.6300 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1
+ OpenBabel08191913483D
+
+ 35 41 0 0 0 0 0 0 0 0999 V2000
+ -4.0260 1.4300 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6100 0.1730 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8260 -0.9640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4380 -0.8530 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3700 -1.8770 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0750 -1.1600 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3820 0.2720 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8400 0.4250 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6550 1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6290 1.1640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9880 1.6030 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5340 -0.2300 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1810 -0.6860 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2642 -4.3219 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9491 -4.8340 2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5558 -3.3052 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5453 -3.6554 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8212 -2.6243 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6448 2.3029 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6762 0.0828 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2853 -1.9304 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5593 -3.4869 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCCOc1ccc(cc1Cl)Cl
+ OpenBabel08191913483D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9605 -0.0745 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2505 -0.4168 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8860 -0.7232 2.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2695 -0.4168 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7762 0.9746 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2695 1.3735 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7428 0.4462 -1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3998 -0.9276 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9937 -1.6167 -2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6826 -2.9395 -2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7713 -3.5913 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1726 -2.9302 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4732 -1.5828 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0190 -0.6864 1.2485 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3468 -5.2720 -1.0962 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9605 -0.0745 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6262 -1.1156 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6262 -0.6976 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8462 0.9746 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4195 1.6734 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6262 2.3530 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1995 1.3735 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9211 -1.1107 -3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3697 -3.4713 -3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2436 -3.4360 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C
+ OpenBabel08191913483D
+
+ 81 82 0 0 0 0 0 0 0 0999 V2000
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+ -0.9325 2.1762 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4391 1.8959 3.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9573 1.9631 3.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8337 2.9329 4.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4955 2.7735 5.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2033 0.2958 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9592 0.5109 3.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1716 -1.0062 5.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8987 -2.1522 4.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6275 -0.2131 7.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6546 1.0762 7.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9177 2.2289 8.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3639 -2.7025 7.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9325 -0.2580 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9325 -2.6923 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4391 -2.9725 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9591 -2.9725 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4658 -4.0495 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9592 -7.0443 3.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0138 3.9182 3.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 81 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1
+ OpenBabel08191913483D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9010 -0.0001 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3944 -0.8228 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3363 -0.2809 2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3603 -3.1986 -2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7127 -1.2112 -3.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9775 -2.5593 -2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6190 -0.2174 -3.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8963 -0.2456 -2.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9370 0.9368 -4.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4293 2.0686 -4.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8176 -2.9399 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2274 -2.9975 -5.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3615 -1.3239 -2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3942 -1.4066 -4.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9866 -2.1342 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4697 -3.1566 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6073 -2.4891 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2701 -1.1244 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5271 0.6111 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C
+ OpenBabel08191913483D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0034 0.0999 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5134 -1.1931 0.4991 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9566 -1.1931 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4633 -0.9712 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9733 -2.0497 -1.7872 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9285 -2.9192 -2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9895 -2.2834 -3.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9886 -3.0466 -3.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8510 -4.4287 -3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7490 -4.9795 -3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8011 -4.2552 -2.4681 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4720 -2.2587 -1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1011 -1.0031 -2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5878 0.1977 -2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2821 1.2628 -2.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3790 -0.8965 -3.6454 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0034 -2.2716 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6467 0.8850 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6468 0.2561 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0734 0.0999 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3133 -2.1343 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3133 -0.4081 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5333 -0.9712 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1066 -0.0300 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0459 -1.2149 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8299 -2.5832 -4.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5922 -5.0565 -4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6453 -6.0445 -3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9148 -2.4723 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6383 -3.0812 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2586 0.3442 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0805 2.3048 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6468 -2.1154 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0734 -2.2716 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6467 -3.2128 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC([N+](=O)[O-])(Cl)C
+ OpenBabel08191913483D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9023 0.0207 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3956 -1.0479 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8856 -2.3644 -0.5164 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0888 -3.2496 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2326 -2.6022 -0.4382 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.3844 -1.0479 -0.9497 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9023 -0.7553 -2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5456 -0.1853 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5456 0.9789 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9723 0.0207 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9723 -0.7553 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5456 -1.5075 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 3 1 5 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0761 -0.0334 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O
+ OpenBabel08191913483D
+
+ 44 44 0 0 0 0 0 0 0 0999 V2000
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+ -1.0063 -0.5824 -2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8278 -1.8722 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3393 -1.5918 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1497 -2.9993 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2808 -1.0703 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)N
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8964 2.1451 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2530 1.6606 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccccn1
+ OpenBabel08191913483D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 2.2460 -0.0770 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9190 -0.0780 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2140 -1.1740 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8330 0.0740 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0160 1.2140 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3140 1.1420 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7548 0.8067 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6350 -2.2313 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8108 -2.0616 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8973 0.1609 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4790 2.1764 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cccc(c1N)C
+ OpenBabel08191913483D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9937 -0.0832 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4870 0.1918 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2160 1.2937 -3.9904 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1102 4.0671 -4.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5395 -0.0999 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4043 2.2271 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5350 1.6599 -4.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2462 0.2903 -3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5215 3.6459 -5.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1269 3.7964 -4.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0166 5.1329 -4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ -1.1906 -0.3913 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8708 -0.0796 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3908 -0.0796 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0703 -0.6770 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4494 -0.3632 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1364 0.1314 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4070 0.6451 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0422 0.4930 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6064 0.1300 0.0496 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -8.2277 -0.3393 -0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2821 0.6529 1.1205 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -1.7256 -0.6364 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3358 0.1655 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5954 -1.3176 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9719 -0.5390 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9061 1.1730 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4994 0.8392 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3
+ OpenBabel08191913483D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0800 0.0104 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1124 -3.2843 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2828 -2.8556 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5044 -1.5761 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4818 -0.6826 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7894 -3.3599 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9045 -1.8163 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5723 -1.0642 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC
+ OpenBabel08191913483D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
+ 0.9594 0.0530 -0.0744 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1158 -6.0305 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8067 -3.3597 3.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1270 -5.2926 4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6313 -7.5030 3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0620 -9.9716 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9630 -9.8489 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8437 -11.3846 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9294 -3.1410 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2906 -2.5913 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccccc1)N=O
+ OpenBabel08191913483D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9666 0.0559 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4599 0.5703 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9499 1.9393 1.6294 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0054 3.0430 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2035 4.2336 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5974 5.3041 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6877 5.1619 2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8716 3.9404 2.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0510 2.8807 2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3460 2.1956 1.6698 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7547 3.3375 1.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6099 0.6903 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6099 -0.9406 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0366 0.0559 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6101 0.5703 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8166 -0.0641 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9067 4.3346 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2988 6.2981 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3895 5.9595 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6660 3.8079 3.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2564 1.9159 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913483D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0126 0.0612 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2835 0.0612 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0435 0.1499 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1201 -0.6933 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5251 0.4832 -3.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4149 1.2400 -3.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6605 1.0319 -2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2457 0.5688 -4.8121 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8357 2.6923 -7.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7229 1.5658 -9.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9393 0.3312 -7.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4547 1.6406 -10.7642 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6955 2.9448 -11.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8185 -0.0012 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9010 -0.7401 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7105 -0.5419 -9.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8233 -0.6096 -7.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4503 0.6592 -12.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N
+ OpenBabel08191913483D
+
+ 43 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9130 -0.0482 0.0104 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6930 -0.0482 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2797 2.7803 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1856 0.7394 -2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6800 0.9658 -2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0472 0.8971 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5767 1.9018 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7986 -0.2896 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1903 2.7803 -1.0253 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9253 3.9377 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1962 3.9377 -1.5557 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1653 5.1343 -2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2915 5.7246 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6963 4.6743 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0497 -0.1428 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4297 1.7289 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9385 1.9291 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0402 -0.3348 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7003 1.9773 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5502 4.8219 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8607 5.8737 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9066 6.0370 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5534 3.3516 -3.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2042 4.5403 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0514 6.0481 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N
+ OpenBabel08191913483D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9621 -0.0301 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2271 0.0899 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0885 0.0899 -1.1799 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9871 0.2139 -2.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5928 1.1641 -3.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1801 0.9976 -4.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2568 0.2717 -4.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6346 -0.5996 -3.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0213 -0.5863 -2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0344 0.3979 -6.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2037 -0.4131 -6.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6603 -1.3954 -5.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0211 -1.5754 -5.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5102 -3.5548 -3.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1816 -3.2826 -4.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7732 -2.1767 -4.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9862 -4.6655 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2737 -4.8969 -2.8420 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0082 -5.4811 -2.2488 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4521 -0.1134 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9821 -0.0301 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5985 0.0066 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0937 1.9525 -3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4192 -1.3018 -4.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3803 -1.2266 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7510 -0.3243 -7.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3689 -3.1400 -4.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4493 -3.9403 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0100 -5.3017 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3276 -6.2264 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl
+ OpenBabel08191913483D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ -3.2820 0.0440 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9220 -0.0320 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2310 1.1800 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2160 -1.2130 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1091 -2.7873 -0.0047 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8910 -2.4701 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6787 -2.9422 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0305 -2.7010 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9919 -3.3065 2.3426 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6256 -2.0104 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8367 -1.5331 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8295 -0.7928 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2378 -3.4885 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6821 -1.8410 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2902 -0.9889 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0078 -0.7925 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913483D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 22 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C
+ OpenBabel08191913483D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
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+ 23 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C
+ OpenBabel08191913483D
+
+ 61 66 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2
+ OpenBabel08191913483D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913483D
+
+ 46 49 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C
+ OpenBabel08191913483D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C
+ OpenBabel08191913483D
+
+ 74 73 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)scn2
+ OpenBabel08191913483D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9130 -0.0403 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8146 1.3493 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4781 2.7860 -2.1944 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7062 2.9436 -3.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8874 2.1921 -4.1974 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC
+ OpenBabel08191913483D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9140 0.0461 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1cccc2-c3c4c(-c12)cccc4ccc3
+ OpenBabel08191913483D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)N)CCCC(=O)O
+ OpenBabel08191913483D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)snc2
+ OpenBabel08191913483D
+
+ 14 15 0 0 0 0 0 0 0 0999 V2000
+ -2.3760 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN(c1ccc(cc1)/C=C/c1ccccc1)O
+ OpenBabel08191913483D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2
+ OpenBabel08191913483D
+
+ 41 44 0 0 1 0 0 0 0 0999 V2000
+ -2.1330 -0.0150 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913483D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+ -2.8070 -1.1714 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1781 -3.8959 -2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4133 -5.4939 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9104 -4.2122 -3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9366 -4.9377 -2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4119 -2.3816 -4.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9568 -0.0067 -4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5299 1.6452 -3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CC(=O)C)N=O
+ OpenBabel08191913483D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
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+ -1.0022 2.4028 1.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7372 3.5125 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3523 3.1338 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0419 4.2214 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2928 5.5816 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4531 4.0649 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7415 5.2434 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCC(=O)O
+ OpenBabel08191913483D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+ 0.5625 0.4940 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5075 0.4940 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCC(=O)C
+ OpenBabel08191913483D
+
+ 40 39 0 0 0 0 0 0 0 0999 V2000
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+ 14 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O
+ OpenBabel08191913483D
+
+ 44 48 0 0 0 0 0 0 0 0999 V2000
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+ 26 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C
+ OpenBabel08191913483D
+
+ 75 75 0 0 0 0 0 0 0 0999 V2000
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+ -5.1130 3.1527 11.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5397 2.4127 10.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6199 3.1755 12.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2733 -2.8976 7.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8466 -2.1576 8.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3535 -2.1348 9.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3043 -4.0542 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 75 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc2c(n1C)c(C)cc1c2nccn1
+ OpenBabel08191913483D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9234 0.0641 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1884 1.0421 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8573 1.9108 -0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2111 2.7776 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4510 2.4796 -2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3862 1.4387 -2.1086 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3511 0.8395 -3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5977 3.1926 -3.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4705 4.1965 -3.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3217 4.5811 -2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1907 3.8670 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9858 4.2094 -0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8923 5.2415 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0205 5.9424 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2477 5.6176 -2.6685 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4134 -0.6145 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1197 -0.1962 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2968 1.3440 -3.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3012 2.9352 -4.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0814 1.8044 -5.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0369 3.4626 -5.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5481 4.7194 -4.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5033 5.5051 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7267 6.7433 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CC(=NN1c1ccccc1)C
+ OpenBabel08191913483D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 -0.4120 -0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1280 -0.1370 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0330 -1.1120 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2070 -0.1640 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8500 1.0630 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5710 1.1070 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3498 2.3504 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1624 3.1824 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7331 4.4679 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6566 4.7751 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8416 3.8796 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2173 2.6557 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6300 -0.5700 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0277 -1.9310 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0252 -1.5823 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6341 2.8803 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3927 5.2452 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2293 5.6763 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4819 4.1355 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4320 1.9421 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7581 -1.1935 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9149 -1.1108 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2431 0.3015 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C
+ OpenBabel08191913483D
+
+ 46 49 0 0 1 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.2070 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 -1.1640 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1373 -0.0263 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2206 0.5726 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0416 1.1539 -1.0194 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4642 0.5782 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6230 1.2457 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7805 1.2511 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6731 -0.0329 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5821 -0.6438 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3017 -0.6389 2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1884 -1.2870 2.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3920 -1.8720 3.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6003 -1.8980 4.5290 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.7602 -1.2668 3.8839 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0208 -1.2662 4.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0885 -0.6607 3.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9347 -0.0542 2.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9320 0.4910 2.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4351 -1.2264 5.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1425 1.3441 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5830 2.0392 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1029 -1.2916 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5783 -2.0447 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8659 -1.8749 6.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C
+ OpenBabel08191913483D
+
+ 56 59 0 0 0 0 0 0 0 0999 V2000
+ 0.9307 -0.0113 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3732 -0.0113 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8932 -0.0113 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3998 0.6318 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8932 2.0624 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3998 2.8500 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2867 3.3186 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4830 2.1084 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3451 4.2047 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2601 2.0000 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7736 0.8627 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2223 -0.5276 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1748 -0.8017 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0570 -1.3993 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0087 -1.6738 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1778 -2.3872 2.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2498 2.5151 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8232 2.0624 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0313 3.6842 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2404 1.5072 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5839 4.1555 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9190 2.0018 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7935 0.7678 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5915 1.1289 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7833 -0.6059 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0142 -1.2413 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8883 -1.6928 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9126 2.6617 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9126 1.2019 -3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCc2c1c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913483D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ 3.1011 1.1917 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5034 0.6347 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0862 -1.2450 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C
+ OpenBabel08191913483D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9656 0.0607 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C
+ OpenBabel08191913483D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 9 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCC=CC1
+ OpenBabel08191913483D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -0.3110 1.3730 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3560 0.4760 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C1(C)OC1)NCc1ccccc1
+ OpenBabel08191913483D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1
+ OpenBabel08191913483D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
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+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Nc1ccc(cc1)C)CC(=O)C
+ OpenBabel08191913483D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O
+ OpenBabel08191913483D
+
+ 76 81 0 0 0 0 0 0 0 0999 V2000
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+ -1.7132 -9.1075 6.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6878 -7.7449 5.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8202 -4.5220 3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C
+ OpenBabel08191913483D
+
+ 41 42 0 0 1 0 0 0 0 0999 V2000
+ 1.9610 1.3340 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7580 -1.3430 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0680 0.8470 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4950 0.2800 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8529 -1.7410 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4235 -1.8015 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1948 1.8872 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2574 0.5577 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5276 1.7659 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9889 0.1985 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3045 0.6617 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2270 -0.2534 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7657 1.3140 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4490 -0.1245 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCOC(=O)C=C
+ OpenBabel08191913483D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0592 0.0575 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3790 0.2535 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1410 0.2535 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6143 1.5081 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2713 2.6992 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5406 2.6423 0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7780 4.0422 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5601 4.1031 -2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5242 -0.0966 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4977 -0.5240 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4977 0.0857 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5195 4.9396 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9167 5.0485 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8186 3.2056 -3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=O)c1ccccc1F
+ OpenBabel08191913483D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+ 2.1491 1.7362 2.0130 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0452 1.1367 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C
+ OpenBabel08191913483D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9359 0.0715 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2643 -0.9439 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7543 -0.9327 -2.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9977 -2.1180 -2.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7960 -3.2238 -2.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4387 -2.1157 -3.9237 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3854 -4.1919 -4.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7583 1.3775 -2.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8294 1.5304 -5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7883 1.6446 -8.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(n1)no[n+]2[O-]
+ OpenBabel08191913483D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0378 -0.0920 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3028 1.0566 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0947 3.3846 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2258 3.1491 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5818 1.8058 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7780 0.7597 1.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6816 1.8732 2.5406 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0072 3.1473 2.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1466 3.9259 2.0782 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.1847 5.2949 2.0411 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 2.1370 -0.0110 -0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7800 -0.0010 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9460 0.0020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7604 2.1235 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1306 -2.7650 8.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7954 -5.1865 5.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6496 2.8686 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4285 5.0276 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3544 3.7003 4.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 21 1 23 -1 31 1 33 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4
+ OpenBabel08191913483D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0502 0.0636 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1978 4.0310 1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5951 5.3501 1.4979 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2052 8.0167 2.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0955 0.7887 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5239 2.2689 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6379 3.0787 4.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.0590 6.8865 5.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4153 8.4546 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7709 9.0116 4.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C
+ OpenBabel08191913483D
+
+ 42 41 0 0 1 0 0 0 0 0999 V2000
+ -0.9570 -0.3666 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7131 -2.6296 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C
+ OpenBabel08191913483D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0435 -0.0315 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6500 -5.3842 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7397 -5.4634 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9469 -4.5405 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0234 -3.4876 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4429 -1.4846 -2.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3733 -2.5760 -3.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5019 -6.1211 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4442 -6.2573 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8398 -1.0196 -5.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0285 -0.9172 -6.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8008 -2.4976 -5.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3285 -4.2620 -3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3398 0.0776 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3398 -1.5464 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3398 -1.2928 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CN(C)C
+ OpenBabel08191913483D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 11.8393 5.7091 2.1668 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ -0.9477 5.0315 3.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8149 2.7769 2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2430 1.5447 2.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6516 0.5267 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1777 -0.8467 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1451 -1.1120 2.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7262 -0.0945 3.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3194 1.1533 3.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9102 2.1709 4.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4772 3.4173 4.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5339 6.0524 4.2474 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.4323 5.7489 5.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0763 7.3428 4.1995 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.4571 6.4372 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7775 -1.6207 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5239 -2.1114 2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5052 -0.3789 4.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6934 1.8990 5.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9098 4.1515 5.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C
+ OpenBabel08191913483D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0062 -0.0962 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3699 -7.8501 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3414 -6.1819 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2432 -3.2801 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5107 -6.8739 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3704 -8.2905 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2606 -6.9697 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3552 -5.5156 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1857 -8.1213 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(N=O)C=O
+ OpenBabel08191913483D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9750 0.0559 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4683 -0.0714 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6017 -0.0714 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 4.3809 4.1684 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2006 6.1936 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6523 3.8371 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4520 1.8585 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 7.0078 -4.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2
+ OpenBabel08191913483D
+
+ 45 50 0 0 0 0 0 0 0 0999 V2000
+ -3.1130 0.6720 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0540 0.1450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9321 -2.2808 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1067 -3.2541 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0067 -4.2803 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7481 -2.1947 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7281 2.0343 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3269 -2.7888 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913483D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9359 0.0766 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2068 0.0766 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9088 -3.8004 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9885 -0.0338 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5619 -0.6074 -3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6132 6.1126 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2103 5.8357 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7084 0.4255 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0188 0.7139 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8418 4.5632 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4431 5.7036 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 27 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=C)c1ccccc1
+ OpenBabel08191913483D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9099 0.0426 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4033 -1.3903 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3789 -1.8521 0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7705 -2.3071 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2973 -2.9431 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0844 -3.8954 -2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2769 -3.9528 -3.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2747 -3.2478 -2.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -2.3966 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5533 0.5324 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5533 0.5615 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9799 0.0426 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7355 -2.8607 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6374 -1.2066 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3181 -2.7333 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6439 -4.6194 -3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4529 -4.5206 -4.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2841 -3.3605 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7839 -1.8005 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)Cn1c(C)ncc1[N+](=O)[O-]
+ OpenBabel08191913483D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9319 0.0704 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2219 0.5184 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8573 0.9193 2.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2981 0.5184 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7881 1.3837 0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3179 1.0242 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7240 -0.3960 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4539 2.0640 -1.8094 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9679 3.1364 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5560 2.6679 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9581 3.4599 1.1491 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.6257 2.9140 2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7722 4.8079 0.9907 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9319 0.0704 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6548 -0.4790 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6548 0.8858 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8646 -1.0324 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4554 -0.7451 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1377 -0.4101 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9192 4.1468 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 13 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
+ OpenBabel08191913483D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0847 -0.0378 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5781 -0.3258 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1526 -1.3430 -1.6568 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9332 0.5723 -2.5493 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7783 1.7490 -2.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4414 2.9723 -2.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4764 3.9351 -2.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5226 3.8585 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7626 2.6399 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8616 1.6104 -1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5818 5.2898 -1.6649 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1911 5.7826 -2.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7481 6.4094 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8699 4.8271 -0.5584 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9470 3.4478 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7808 2.3948 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8892 1.0840 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1816 0.9051 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3558 2.0110 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2323 3.2670 1.2432 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7281 -0.7923 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7281 0.9194 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1547 -0.0378 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5932 0.3791 -3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4853 3.1712 -3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4065 4.7842 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6652 2.4859 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0343 0.6885 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5628 5.5160 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5707 2.5813 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7518 0.2475 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2702 -0.0795 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6034 1.8574 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOC(=O)C(=C)C
+ OpenBabel08191913483D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0526 0.0700 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5459 1.4780 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0526 2.4132 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5459 1.9405 -2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8741 1.9405 -2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5841 1.1379 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9487 0.4196 -0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1041 1.1379 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7843 1.9068 -2.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8641 0.2789 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 -0.2628 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 -0.5884 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1226 0.0700 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5241 1.4780 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9026 1.8107 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 3.4043 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1226 2.4132 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9026 2.5988 -2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9026 0.9493 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8543 1.9068 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2493 2.5115 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6056 -0.7493 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6056 0.5746 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9161 0.4065 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3
+ OpenBabel08191913483D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9570 -0.0731 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4836 0.2162 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8267 -0.6346 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0922 -1.0968 2.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4359 -1.7853 3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7656 -2.2549 3.8593 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1278 -2.9577 5.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7192 -2.0763 6.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5169 -2.0147 4.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2001 -1.5527 4.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1502 -0.8540 3.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4709 -0.3858 3.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7880 0.3434 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0835 1.1399 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1653 0.2018 2.5604 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8180 -0.1304 4.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6212 -0.0202 4.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3923 -0.6071 4.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0396 -1.3022 5.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9224 -1.5005 6.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7812 -1.7690 5.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5544 -3.1161 7.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9201 -4.3406 6.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2848 -4.2395 5.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6003 0.6709 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6003 -1.0351 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0270 -0.0731 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8346 -0.9290 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1718 -3.1864 4.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7997 -1.5635 6.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9084 -0.3748 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9865 1.0140 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3811 1.5298 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9359 1.9581 2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9574 -2.7472 8.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5042 -3.3691 7.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8591 -4.3555 6.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3132 -5.2447 7.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 26 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 23 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=O)C(=C1)C
+ OpenBabel08191913483D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 2.7670 -0.3970 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5930 -0.0880 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1470 1.3610 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1540 1.5930 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 0.5290 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3600 0.8240 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7300 -0.8760 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5720 -1.1390 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 -1.9500 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8553 2.1605 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4863 2.6100 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8885 -2.1611 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6892 -2.5494 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6970 -2.5678 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7656 -1.4911 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 8 12 1 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl
+ OpenBabel08191913483D
+
+ 14 14 0 0 1 0 0 0 0 0999 V2000
+ 0.9541 -0.0858 0.0231 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7341 -0.0858 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2408 -0.7952 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1551 -2.0880 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6286 -3.2230 -0.1125 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5617 -2.4947 -2.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8716 -3.6567 -3.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5171 -1.1834 -3.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7186 -0.1234 -2.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9479 1.0379 -2.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3275 1.5924 0.0327 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0908 -0.5952 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7366 0.1980 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4686 0.2965 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 11 1 0 0 0 0
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+ 3 9 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 13 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3
+ OpenBabel08191913483D
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
+ 0.9359 0.0291 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4292 -0.1906 1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3529 0.7494 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0652 0.2621 7.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2482 2.0298 8.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3896 2.9380 6.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CC2C(C1(C)CC2)(C)C
+ OpenBabel08191913483D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ -0.4111 -1.8416 -3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4512 -0.6906 -3.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2792 -1.6016 -4.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2c(NC(=O)CCl)snc2cc1
+ OpenBabel08191913483D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ -0.3657 5.1979 1.5761 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2334 3.8842 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8377 2.7246 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4625 1.5184 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5949 2.7904 2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC
+ OpenBabel08191913483D
+
+ 69 74 0 0 0 0 0 0 0 0999 V2000
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+ 37 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C
+ OpenBabel08191913483D
+
+ 42 47 0 0 0 0 0 0 0 0999 V2000
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+ 26 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC
+ OpenBabel08191913483D
+
+ 93 93 0 0 1 0 0 0 0 0999 V2000
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+ 39 93 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O
+ OpenBabel08191913483D
+
+ 43 47 0 0 0 0 0 0 0 0999 V2000
+ -0.9500 -2.8480 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -1.6520 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2203 1.3049 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.6085 -1.7479 0.0336 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4932 -2.5519 1.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2916 -2.0029 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0356 -0.3159 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4459 2.0514 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1106 2.7422 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4873 -0.2548 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1147 3.8696 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2529 3.2404 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9429 1.8321 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0850 0.6095 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4690 -1.0950 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5467 0.3865 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1332 -3.4961 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 29 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(OC)c2occc2c2c1ccc(=O)o2
+ OpenBabel08191913483D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0896 -0.0320 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6162 -0.9500 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0042 -3.2554 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3329 -2.8412 1.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6426 -1.4579 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5350 -5.6681 1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8923 -3.2687 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1113 -3.5212 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9912 -4.3256 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7329 0.9498 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7329 -0.3221 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1596 -0.0320 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0614 -1.0094 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4163 -0.9840 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6833 -1.3381 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2736 -7.7637 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2551 -7.1883 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8881 -0.6818 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1845 -1.1760 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O
+ OpenBabel08191913493D
+
+144151 0 0 0 0 0 0 0 0999 V2000
+ 0.9327 0.0708 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4594 -0.7103 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9660 -0.1204 -2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0713 -0.2757 -3.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2478 0.4617 -3.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6873 -0.0244 -1.8879 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6793 0.2045 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4052 1.7089 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C[Se]Cc1ccccc1
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=COc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)N(c1ccc2c(c1)cccc2)O
+ OpenBabel08191913493D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC=O
+ OpenBabel08191913493D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+ 3 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2
+ OpenBabel08191913493D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 9 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cns2
+ OpenBabel08191913493D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)[C@@H](O)C
+ OpenBabel08191913493D
+
+ 18 17 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3
+ OpenBabel08191913493D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)NCC=C
+ OpenBabel08191913493D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1
+ OpenBabel08191913493D
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+ 65 67 0 0 0 0 0 0 0 0999 V2000
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+ 31 64 1 0 0 0 0
+ 32 65 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(c1ccccc1)Cl
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9218 0.0197 -0.0592 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7018 0.0197 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2085 0.9971 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6093 0.5526 2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5856 1.5538 3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7735 3.5722 3.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c(CCC1CO1)ccc2
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 2.4310 -0.6990 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.7070 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2590 -1.3940 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3026 -2.9131 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8060 -3.2719 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3045 -3.2982 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5454 -3.0165 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5218 -3.0801 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5740 -0.7510 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2919 -0.9717 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3483 -1.2227 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3647 1.2496 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2282 2.4548 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCC(=O)CC1
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0761 0.0345 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3022 0.0345 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5893 0.2739 2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8168 -0.0032 3.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8506 1.0091 3.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7614 2.0021 2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7218 2.4281 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccnc2c1cccc2
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -1.8370 2.2920 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4000 0.8590 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3060 -0.1720 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8570 -1.5070 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5950 -1.8630 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0120 0.5080 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4649 2.7728 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4523 2.7876 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9059 2.3390 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3544 0.0384 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5948 -2.2818 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7913 2.5105 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1166 1.8160 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7087 -0.5609 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9795 -2.2573 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2
+ OpenBabel08191913493D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+ 23 33 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N
+ OpenBabel08191913493D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9954 -0.0744 0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2604 0.3744 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C
+ OpenBabel08191913493D
+
+ 63 66 0 0 0 0 0 0 0 0999 V2000
+ 0.9228 -0.0062 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4161 1.1589 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[N+]1(C)CCOCC1
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 88 92 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 3 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC=O
+ OpenBabel08191913493D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3
+ OpenBabel08191913493D
+
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+ 20 21 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
+ OpenBabel08191913493D
+
+ 52 54 0 0 1 0 0 0 0 0999 V2000
+ 1.6981 1.1281 3.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0352 1.2430 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1065 2.1573 1.1267 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.0563 2.5385 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9015 3.3602 1.3636 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.9381 3.6552 2.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4141 4.3215 3.3644 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0249 4.6173 3.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7223 4.3889 4.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0097 4.9752 4.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6668 5.3866 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9354 5.5271 2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6317 5.0978 2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7268 6.1080 2.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7236 5.3361 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4334 5.9921 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0070 7.0686 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9744 7.7494 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3163 7.2360 1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7373 7.6045 -1.3605 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2908 4.7406 4.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5349 4.4848 4.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7095 5.4798 5.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2896 4.6581 0.9059 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.8876 4.3910 0.0014 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.8319 3.3995 0.6374 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9081 3.0639 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2638 5.4363 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6590 2.0390 3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9892 1.7182 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0769 0.2684 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7499 1.6207 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2891 2.8388 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3235 3.8207 5.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4839 5.0936 5.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3847 5.9779 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9374 4.3347 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3816 5.5878 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6744 8.6955 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4653 7.7498 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9721 4.8666 6.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2565 6.3910 5.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4906 5.7021 6.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0503 5.1999 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5546 3.9524 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2518 3.8793 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5485 2.6120 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8447 6.0482 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5842 4.9332 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 49 1 1 0 0 0
+ 28 50 1 0 0 0 0
+ 29 51 1 0 0 0 0
+ 30 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(C)c2c(c1)cccc2
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0500 -0.0518 -0.0694 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4200 -0.0518 -0.0694 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0331 -0.8387 -0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1550 0.8916 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6664 1.0026 2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3344 1.7717 3.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8525 1.9485 4.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5198 2.4533 2.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0058 2.3305 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2902 1.5195 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1683 3.0551 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7983 3.8703 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3081 4.0070 3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2167 3.3072 3.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7729 0.4856 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6075 1.6112 5.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6473 2.9831 4.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9598 1.3771 4.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6398 1.4083 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5644 2.9641 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6759 4.4071 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7944 4.6674 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8711 3.3964 4.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C
+ OpenBabel08191913493D
+
+ 71 71 0 0 0 0 0 0 0 0999 V2000
+ 1.0887 0.0381 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3596 0.0381 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1196 0.6823 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4800 0.6823 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2400 1.3264 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3604 1.9705 -3.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7208 1.9705 -3.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4808 2.6146 -4.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8412 2.6146 -4.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6012 3.2587 -5.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.9616 3.2587 -5.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7216 3.9028 -6.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.0820 3.9028 -6.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.8420 4.5470 -8.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.2024 4.5470 -8.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9624 5.1911 -9.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.3228 5.1911 -9.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.0828 5.8352 -10.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.7298 7.0399 -10.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.6180 7.8990 -10.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.4787 7.7290 -11.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 21.4252 6.8187 -12.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20.8826 3.8712 -11.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9624 3.9028 -6.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7216 2.6146 -4.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8946 -0.4153 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17.7039 4.3902 -5.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13.4631 3.1020 -3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14.7736 2.7103 -4.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9852 1.8804 -5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9852 3.4043 -4.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2957 3.0126 -5.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7444 0.5922 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7444 2.1160 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0549 1.7243 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 30 68 1 0 0 0 0
+ 31 69 1 0 0 0 0
+ 31 70 1 0 0 0 0
+ 31 71 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0040 -0.0344 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2749 -0.0344 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9301 -1.1699 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2533 -2.4788 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9752 -3.5789 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4441 -3.5663 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1301 -2.4474 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4058 -1.1636 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0581 -0.0333 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3254 1.2461 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0136 1.2457 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3779 2.3462 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1192 2.4876 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4336 2.4126 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1570 1.1351 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5315 -0.0188 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2624 -1.2972 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6027 -2.4405 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1676 -4.8459 0.0920 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.3937 -4.8569 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4720 -6.0262 0.0917 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.1848 -2.5342 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4709 -4.5226 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6322 3.4404 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9986 3.3212 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2269 1.1450 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3324 -1.2993 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1400 -3.3658 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 19 21 1 0 0 0 0
+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C
+ OpenBabel08191913493D
+
+ 71 70 0 0 0 0 0 0 0 0999 V2000
+ 0.9286 -0.0403 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1995 -0.0403 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9345 0.1609 1.3143 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4045 0.1609 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9112 1.4996 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4045 1.7261 3.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9112 0.6138 4.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4312 0.6138 4.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9379 1.9525 4.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4479 2.1715 6.0244 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4031 2.3481 7.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9795 2.5375 8.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.7220 2.4777 7.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5066 3.8376 8.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1815 3.9182 9.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0770 3.7772 8.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2745 3.5788 6.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 71 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)O)Cl
+ OpenBabel08191913493D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0775 0.0473 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=C)C(=O)OCC(C)(C)C
+ OpenBabel08191913493D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+ -1.8043 -2.8970 5.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1
+ OpenBabel08191913493D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0120 0.0461 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C
+ OpenBabel08191913493D
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+ -4.4197 -1.7178 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1724 -1.9037 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7647 0.5752 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9377 1.7571 3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4319 0.5046 4.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5656 1.0273 4.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0733 0.0162 3.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8367 1.2033 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3191 2.2487 3.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6801 -0.4459 4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3374 2.0109 5.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2288 3.2325 5.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9292 3.3439 4.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 26 2 0 0 0 0
+ 27 28 2 0 0 0 0
+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1(OC1)c1ccc(cc1)Cl
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9928 0.0692 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4861 0.1817 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1466 1.1645 -2.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3412 -0.3422 -2.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9349 -0.0611 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3317 -1.3410 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6397 -1.5678 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5268 -0.5048 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1408 0.7867 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8287 0.9959 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1622 -0.8025 0.2973 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6361 -0.8413 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6361 0.9006 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0628 0.0692 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1877 -0.9916 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8776 -0.8431 -3.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6322 -2.1500 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9550 -2.5469 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8316 1.6008 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5100 1.9788 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O
+ OpenBabel08191913493D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9733 0.0160 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4666 -1.4133 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3155 -1.9308 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8222 -3.3601 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6043 -3.8776 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1110 -5.3069 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4550 -4.2112 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8305 -4.2469 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1068 -4.8767 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0917 -5.4552 -2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2316 -5.4595 -2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4760 -4.8134 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4169 -6.0342 -3.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6827 -1.0797 2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0991 0.2231 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5747 0.9152 3.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6157 0.3081 4.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2229 -1.0373 4.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7470 -1.7084 3.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0657 1.0423 5.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6166 0.4560 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6166 0.5823 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0433 0.0160 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7251 -2.0124 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8628 -3.2785 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7543 -5.8731 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1810 -5.3069 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7543 -5.7469 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6210 -3.7849 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1120 -4.9142 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0202 -5.9396 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4715 -4.7865 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3636 -6.0162 -4.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0550 0.7037 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9114 1.9249 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2865 -1.5270 5.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4280 -2.7261 3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3377 1.9945 5.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
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+ 18 36 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.0010 -2.7270 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0190 -1.4840 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1870 -0.5950 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5130 -0.9110 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4760 0.1250 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0210 1.4410 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6660 1.7590 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7370 0.7340 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7450 0.7260 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1760 -0.5990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5340 -0.9130 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4390 0.1340 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0230 1.4420 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6670 1.7700 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2276 3.1706 0.1135 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.0319 3.4356 0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1540 4.1798 0.1198 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -4.8775 -0.1612 -0.1336 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.6909 0.7559 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3092 -1.4610 -0.1662 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 2.0641 4.0602 0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1024 3.4592 0.2516 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.9062 -0.1755 -0.2670 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.3272 -1.4762 -0.3549 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.8228 -1.9352 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7382 2.2351 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8658 -1.9302 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7515 2.2252 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+M CHG 8 15 1 17 -1 18 1 20 -1 21 1 23 -1 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](CNC[C@@H](CCCC)CC)CC
+ OpenBabel08191913493D
+
+ 52 51 0 0 1 0 0 0 0 0999 V2000
+ 0.7068 5.4850 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8480 4.3026 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4552 4.0992 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5768 3.8265 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0701 2.6188 -1.2701 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4499 2.6188 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9399 1.6335 -2.2447 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9165 -1.1309 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4365 -1.1309 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5768 2.6831 -2.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0701 1.4755 -3.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0827 5.2930 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3558 3.2669 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6824 4.9803 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4942 3.6833 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6762 4.6588 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4268 1.7234 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8065 3.5918 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8065 2.3630 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7932 -1.8482 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5865 -2.4673 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0132 -1.4943 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5865 -0.7770 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7932 1.0144 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7932 0.5529 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5865 3.3695 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0132 2.6523 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5865 2.9081 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6468 2.6831 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2201 3.5785 -3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4268 0.5801 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4268 1.5208 -4.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0001 1.4755 -3.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1
+ OpenBabel08191913493D
+
+ 29 30 0 0 1 0 0 0 0 0999 V2000
+ 1.0602 -0.0530 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5536 0.6351 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0269 1.9735 1.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4230 2.2329 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9296 3.6656 1.3861 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.8480 5.1865 1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2690 4.5721 0.2010 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4644 4.7284 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3336 4.6413 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8042 4.2816 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9503 4.6585 -3.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6783 4.9846 -3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2585 5.2623 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0804 5.0438 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7036 0.4713 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7036 -1.0615 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5164 0.6351 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9102 0.1108 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1129 2.9502 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4810 3.9200 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3880 5.6562 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3657 4.7192 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7295 3.7656 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3639 4.6809 -4.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0120 5.0292 -4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7243 5.6555 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7073 5.1995 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 19 1 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 27 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C
+ OpenBabel08191913493D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3
+ OpenBabel08191913493D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
+ OpenBabel08191913493D
+
+ 88 87 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Cc1nccs1)C
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C
+ OpenBabel08191913493D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(=O)Nc1ccccc1
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1[nH]cc2-c(n1)ncn2
+ OpenBabel08191913493D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C
+ OpenBabel08191913493D
+
+ 73 74 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913493D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(=O)N(c1ccc(cc1)Cl)O
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)CSCCCl
+ OpenBabel08191913493D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0575 -0.0529 0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5675 1.2952 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0742 1.7041 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2483 1.9798 -2.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9525 1.2952 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5558 0.8083 1.3763 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9525 -0.8516 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4591 -1.8366 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8658 -1.3578 -0.8770 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7175 -0.7139 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0775 -0.0529 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9242 1.9886 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8036 2.0472 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3091 2.2765 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3091 0.6018 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1175 -0.8516 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3091 -1.1394 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1025 -2.8179 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5291 -1.8366 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2
+ OpenBabel08191913493D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0893 -0.0209 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3543 0.5485 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6645 -0.1491 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2781 0.3359 2.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8769 1.5622 3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7791 1.7769 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0465 4.0211 4.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0770 3.2826 5.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4814 2.0905 4.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3905 5.3061 5.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0668 5.4940 3.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8381 7.2556 4.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2362 7.7417 6.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2151 7.0333 6.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2074 5.8345 6.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5793 -0.4160 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9837 -1.0854 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0612 -0.2253 3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3171 2.1558 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0356 4.2683 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5495 3.6666 5.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2655 1.5463 5.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8514 6.0425 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6220 7.8110 4.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5530 8.6799 6.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2445 7.4336 7.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9939 5.2992 6.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1
+ OpenBabel08191913493D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ -0.9041 -0.6360 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6677 0.9016 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4136 -0.1376 -2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9085 -1.4193 -2.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6585 -1.6758 -2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1044 -3.0532 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0203 -3.3348 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5461 -4.6000 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0464 -5.5972 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1575 -5.2190 -2.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6289 -3.9740 -2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7406 -6.1753 -3.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2285 -7.4340 -3.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1301 -7.7986 -3.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4571 -6.8987 -2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1132 -0.8625 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8447 1.4430 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4759 -2.2170 -3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0892 -2.2505 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4661 -3.7112 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5837 -5.9126 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6749 -8.1566 -4.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOCC=O
+ OpenBabel08191913493D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9063 -0.0221 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3996 1.4063 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5496 -0.5955 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9763 -0.0221 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6704 1.4063 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7563 1.9796 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Br/C=C/Br
+ OpenBabel08191913493D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0601 0.0731 -0.0324 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0201 0.0731 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7003 -0.8384 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6603 -0.8384 0.7141 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5551 0.7900 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1cccc(c1)c1ccccc1
+ OpenBabel08191913493D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7231 -4.4755 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4580 2.1106 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4636 -2.1109 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6954 -4.0561 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1413 -5.7578 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6133 -5.0965 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1
+ OpenBabel08191913493D
+
+ 33 38 0 0 1 0 0 0 0 0999 V2000
+ 3.4590 -0.0470 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6600 2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4020 1.2540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8670 -1.2220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4590 -0.0460 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7140 1.2190 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9097 0.6929 -1.2241 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -7.8812 2.2024 -0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2740 -3.3517 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.3793 0.2794 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1458 1.0870 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0539 2.1125 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5434 -0.9045 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
+ OpenBabel08191913493D
+
+ 22 23 0 0 1 0 0 0 0 0999 V2000
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+ 10 11 1 0 0 0 0
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+ 11 20 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 21 1 1 0 0 0
+ 13 22 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9376 -0.0748 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2085 -0.0748 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9685 1.1352 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3289 1.1352 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0889 2.3451 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1503 2.2322 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8807 3.4314 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4366 4.6325 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3434 4.6768 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6547 3.5322 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0828 5.8562 -2.2453 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.0619 5.7781 -2.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5912 7.0838 -1.8873 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7435 -0.9266 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4335 1.9869 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8639 0.2834 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3957 1.3207 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8609 3.3601 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0194 5.6163 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7605 3.5981 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 11 13 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9688 -0.0301 0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9300 0.2577 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6688 1.2587 -2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5376 1.1993 -3.1227 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3013 0.1725 -2.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7033 -1.7509 -2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6455 -0.6139 -3.6026 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5945 3.1344 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3891 3.8472 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5432 4.0188 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4697 3.2091 -2.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6139 2.3888 -2.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6031 5.0263 -1.3345 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.6377 5.7353 -0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5522 5.1731 -2.3115 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.6441 -2.1489 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4226 -2.5409 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4452 3.2321 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2214 4.2771 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2675 3.2142 -3.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6854 1.8174 -3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC/C=C\Cl
+ OpenBabel08191913493D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9174 -0.0533 -0.0183 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6974 -0.0533 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2041 -1.0387 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9862 -2.0855 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4162 -2.3011 -1.0701 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0541 -0.3408 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0541 0.9279 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9456 -0.9091 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3428 -2.7791 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+S=c1ssc(c1C)c1cnccn1
+ OpenBabel08191913493D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9612 -0.0489 -0.0781 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5812 -0.0489 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7057 1.3359 -0.0803 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2009 0.4583 -0.0859 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7985 -0.8411 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 -1.1266 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9501 -2.5597 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8234 -1.9635 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8001 -2.8537 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7068 -3.8479 -1.2022 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5834 -3.9110 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5660 -3.0201 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3015 -3.0698 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3122 -3.0583 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8801 -2.5600 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0722 -2.7513 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3258 -4.6815 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2829 -3.1299 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=Nc1nc2c(n1C)c1cccnc1cc2
+ OpenBabel08191913493D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9412 -0.0025 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1593 -0.0025 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4302 -0.0025 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1652 0.0724 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9032 -0.6347 2.4868 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6749 0.6475 2.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3257 0.9196 1.6445 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9847 1.8644 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6482 2.1295 3.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6329 2.5906 4.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7299 2.1123 5.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8467 1.1629 5.9795 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8406 0.6869 5.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8714 -0.3185 5.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9240 -0.7526 4.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9409 2.8501 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0072 1.5782 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4857 1.8525 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5804 2.5034 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3296 3.3246 3.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4983 2.4843 6.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9226 -0.7047 6.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2278 -1.4859 5.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 16 24 1 0 0 0 0
+ 17 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C
+ OpenBabel08191913493D
+
+ 41 43 0 0 1 0 0 0 0 0999 V2000
+ 1.0516 -0.0508 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5782 0.3423 1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5547 -1.9854 4.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1637 -0.7386 3.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.4220 -0.9154 2.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2501 0.0906 3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6928 0.9713 4.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3633 0.5127 4.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4487 2.0572 4.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8961 2.9594 5.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5692 2.7712 5.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7434 2.2285 4.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2792 1.3113 3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5434 0.2186 2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2216 -0.9103 1.5934 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6140 1.4929 2.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3806 2.5891 3.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8657 -2.2604 5.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6949 0.6363 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6949 -1.0340 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1216 -0.0508 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9347 -0.5827 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7907 -2.9804 5.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0151 -2.8449 3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4914 1.8164 6.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1106 2.8143 5.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3268 3.5412 6.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3305 3.0576 4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4726 2.5241 4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8932 3.5053 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3536 2.5638 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8594 -2.2952 5.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6414 -3.1884 5.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7915 -1.4622 6.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+ 24 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0558 -0.0700 0.0447 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4258 -0.0700 0.0447 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0388 0.6502 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1608 -0.9333 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1599 -0.4713 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7815 -1.3164 2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8528 -0.9066 3.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9505 -3.5297 3.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3229 -2.6694 2.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2450 -3.0886 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6973 -2.2629 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7033 -4.4451 2.2073 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1831 -5.1984 3.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6624 -4.8676 1.4232 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.4949 -4.9242 3.8633 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 5.0318 -5.6936 4.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4703 -5.3643 3.0674 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 7.5481 -1.3205 5.2995 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.0818 -2.0935 6.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9947 -0.0294 5.1977 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.4755 0.5479 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2070 0.1020 3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4413 -3.7739 5.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9215 -2.6216 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+M CHG 8 1 -1 2 1 14 1 16 -1 17 1 19 -1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
+ OpenBabel08191913493D
+
+108107 0 0 1 0 0 0 0 0999 V2000
+ -21.7619 -2.2623 11.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -22.2202 -2.0127 9.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -22.4107 -3.3427 9.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -23.5130 -4.1233 9.9231 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -23.1302 -5.5929 9.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -21.9403 -5.5097 9.0455 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -21.0929 -4.3132 9.4465 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -20.1535 -4.0330 8.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -19.7074 -5.0270 7.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -18.8913 -4.7210 6.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -20.2059 -6.4569 7.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -19.8141 -7.0081 9.0012 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -18.7480 -8.0775 8.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -21.0353 -7.6147 9.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -20.6434 -8.1660 11.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -20.3539 -4.6256 10.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -19.5066 -3.4291 11.1385 C 0 0 1 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(COC(=O)CCCCC(=O)O)CCC(=O)C
+ OpenBabel08191913493D
+
+ 43 42 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC(C(=O)O)N
+ OpenBabel08191913493D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCCCBr
+ OpenBabel08191913493D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)C=C
+ OpenBabel08191913493D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0945 -0.0278 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CC=C(O1)C
+ OpenBabel08191913493D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ -4.2047 -0.6452 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)N)C
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(C(=O)O)N
+ OpenBabel08191913493D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(=O)O
+ OpenBabel08191913493D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0940 -0.0149 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6206 0.6875 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1273 2.1199 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9773 0.2083 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4494 0.6875 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 76 81 0 0 0 0 0 0 0 0999 V2000
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+ 50 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCOCO1
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.2930 -0.6130 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1340 -1.4780 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1520 -0.8250 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1940 0.5390 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1250 1.2250 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2179 -2.4471 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1416 -1.5809 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2082 -0.8507 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9781 -1.3552 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1212 1.1088 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2159 2.2561 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ncc(nc1)C
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -2.8560 0.0940 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 0.0630 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7860 -1.1430 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5630 1.2340 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1959 0.5999 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2084 0.6114 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2334 -0.9072 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0332 -2.1951 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0332 2.1952 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2171 0.3994 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2289 0.4064 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc2ccccc2c2c1cccc2
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9060 0.0043 0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6860 0.0043 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3461 1.1808 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1
+ OpenBabel08191913493D
+
+ 32 36 0 0 1 0 0 0 0 0999 V2000
+ 3.5340 0.4710 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8390 1.5560 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4590 1.5750 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7510 0.4990 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7240 0.5160 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 -0.5890 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8080 -1.7210 0.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.7070 -1.7690 -0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.4610 -0.6160 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8550 -0.6130 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0940 -2.5890 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8500 -0.5550 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5000 0.5570 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7740 1.6450 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 1.6300 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6487 6.2160 -2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3997 5.0830 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7113 3.9305 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4623 2.7975 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6040 0.4751 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3785 2.3868 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 2.4169 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1694 -1.8329 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0651 -1.9131 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 -1.4480 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5358 -3.1979 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4166 -1.3920 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5693 0.5785 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5793 6.2014 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4690 5.0976 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6420 3.9159 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5317 2.8121 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 2 0 0 0 0
+ 1 20 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 22 1 0 0 0 0
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+ 16 29 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 31 1 0 0 0 0
+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/c1ccc(cc1)OC
+ OpenBabel08191913493D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9988 0.0057 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4921 1.2721 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2900 2.1428 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7966 3.4093 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0883 3.8126 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3430 5.1748 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5995 5.9260 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3597 5.4404 1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0103 4.1665 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0628 7.1709 1.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2311 7.9480 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6421 -0.0312 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6422 -0.8490 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0688 0.0057 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7506 1.4788 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5485 1.9361 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8264 3.1538 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1975 5.6280 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3323 6.0613 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9573 3.7811 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9955 7.3862 3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3279 8.1974 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7434 8.8457 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 8 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3
+ OpenBabel08191913493D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0371 -0.0069 -0.0926 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4071 -0.0069 -0.0926 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0202 1.0340 -0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1421 -1.2549 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1715 -1.3080 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5658 -0.1081 1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9359 -2.5318 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6347 -3.6764 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1034 -5.0701 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3249 -5.7618 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3096 -4.8728 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5034 -3.6887 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7223 -2.4954 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7330 -2.6183 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4655 -3.9522 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1911 -5.0138 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5759 -7.2026 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5580 -7.7991 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4187 -7.0276 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2010 -5.7422 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0682 0.7416 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7570 -2.4848 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1333 -1.7737 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6559 -4.0607 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9703 -5.9642 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9537 -7.7672 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7324 -8.8449 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2184 -7.5116 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8260 -5.1820 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 29 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9362 0.0721 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2262 -0.4358 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6495 -1.6398 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0501 -2.1195 -2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4860 -3.3422 -3.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9855 -1.3954 -3.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4125 -0.1824 -2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7930 0.2860 -1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4106 0.5304 -3.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7565 1.6214 -2.8398 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0604 0.1475 -4.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7285 -1.0484 -5.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6470 -1.8869 -4.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3020 -2.9789 -5.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4089 -1.4355 -6.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0631 -2.6462 -6.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4072 -0.6486 -6.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7495 0.5447 -6.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0782 0.9401 -5.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8622 1.4147 -6.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1764 2.4994 -6.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5505 1.0154 -7.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9362 0.0721 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4387 -2.1943 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2285 -3.8589 -2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1094 1.2096 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3319 -3.2221 -6.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9289 -0.9451 -7.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3455 1.8535 -4.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2825 1.5878 -8.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 24 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 22 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1nc2c(n1C)ccc1c2cccn1)C
+ OpenBabel08191913493D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9543 -0.0222 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4643 -1.1442 -0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3808 -2.1807 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3661 -3.6347 -0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4268 -4.1278 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0594 -3.0710 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4269 -1.9069 0.7121 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8155 -0.5661 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1571 -3.2762 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6647 -4.4899 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0512 -5.6734 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9241 -5.4912 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3195 -6.5967 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8272 -7.8572 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9340 -8.0356 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5512 -6.9557 1.7014 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8194 -1.2297 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5976 -0.1268 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5976 0.8990 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0243 -0.0222 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0035 -0.1252 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0563 0.0453 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6694 -0.6425 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6217 -2.4281 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5188 -4.5979 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4661 -6.4679 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3635 -8.7067 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3122 -9.0218 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4567 -0.3623 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8834 -1.2835 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3766 -2.1057 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCCN1c2ccccc2CCc2c1cccc2)C
+ OpenBabel08191913493D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9518 0.0775 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4618 1.0345 -0.9616 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0082 1.0345 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5149 1.4374 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0082 2.8299 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4982 3.7869 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6611 4.5625 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7800 3.8772 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9512 4.5462 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0171 5.9235 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9106 6.6005 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6997 5.9554 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5559 6.8394 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1879 6.1831 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2575 5.1319 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9483 3.9470 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1137 2.9618 -2.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5704 3.1645 -3.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1241 4.3318 -4.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2765 5.3104 -3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9518 2.3812 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5951 -0.9027 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5952 0.3611 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0218 0.0775 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3649 1.7311 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3649 0.0543 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5849 1.4374 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1582 0.7408 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3649 3.1135 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0618 2.8299 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7327 2.8154 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7960 4.0114 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9185 6.4552 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9814 7.6565 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8519 7.1690 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4291 7.6117 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1140 5.7178 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5186 6.9326 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6490 2.0630 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6898 2.4169 -4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5428 4.4798 -5.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8104 6.2091 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5952 2.6648 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0218 2.3812 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5951 3.0778 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1cc2c(n1)c(ccc2)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -3.3470 0.0040 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7565 -0.9845 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3878 1.3494 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3
+ OpenBabel08191913493D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ -3.5800 1.1270 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C
+ OpenBabel08191913493D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0058 -0.0578 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC(=O)OCCCCCC(C)C
+ OpenBabel08191913493D
+
+ 33 32 0 0 0 0 0 0 0 0999 V2000
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+ 13 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)ccc1c2cccc1
+ OpenBabel08191913493D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(cc1N)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1
+ OpenBabel08191913493D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC
+ OpenBabel08191913493D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(CC(CC(Cl)C)Cl)Cl
+ OpenBabel08191913493D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1cc2cccnc2c(c1)C(=O)O
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)NC(=N)N(N=O)CCCCC
+ OpenBabel08191913493D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C
+ OpenBabel08191913493D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OOC1(C)c2ccccc2-c2c1cccc2
+ OpenBabel08191913493D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ -3.7002 2.9323 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8912 0.4755 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1nc2ccccc2nc1Cl
+ OpenBabel08191913493D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
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+ 2.7398 -0.0329 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3892 1.1259 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2
+ OpenBabel08191913493D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ -0.1248 1.6182 -1.5174 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3357 1.2322 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3020 -0.0593 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7531 -1.3200 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4311 -1.5437 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.2230 0.5933 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.4591 -1.7196 -2.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8080 -1.4747 -3.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6994 1.6653 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1690 -2.5302 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7483 -0.3459 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0633 -3.3337 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3402 -2.9675 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6575 2.2626 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9346 2.6095 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0329 -2.6961 -3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2341 -0.4982 -3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1572 -3.5208 -4.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1437 0.0311 -3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9123 -0.0061 -0.0477 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1snc2c1cccc2
+ OpenBabel08191913493D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0863 -0.0454 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2488 -1.2874 -1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2806 -1.7967 -1.1421 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3919 -4.3549 -5.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC(N1)C(=O)N1CSCC1C(=O)O
+ OpenBabel08191913493D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 0.7140 0.0140 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1550 1.2120 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5130 0.7370 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5100 -0.7320 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0900 -1.0880 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1552 -1.0228 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6259 -0.3962 2.6440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5566 1.0246 2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0804 1.3304 3.5352 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0786 -0.1652 4.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3
+ OpenBabel08191913493D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(c1ncn(c1C(=O)NC)C)C
+ OpenBabel08191913493D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C
+ OpenBabel08191913493D
+
+ 74 80 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C/C(=C/C(=O)O)/C(=O)O
+ OpenBabel08191913493D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+ -1.1907 -0.8912 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6974 0.4397 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4795 1.2313 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9862 2.5622 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7168 3.3016 0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6431 2.9793 2.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3302 0.8863 2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5995 0.1468 3.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8035 2.1296 3.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0393 0.0747 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5474 -1.0357 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5474 -1.6836 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7380 0.9169 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9765 3.8549 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5619 2.4234 4.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)nccc2
+ OpenBabel08191913493D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0691 0.0349 -0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=CC2C(C1O)O2
+ OpenBabel08191913493D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C(=O)C2(C(C1CC2)(C)C)C
+ OpenBabel08191913493D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1
+ OpenBabel08191913493D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl
+ OpenBabel08191913493D
+
+ 83 87 0 0 0 0 0 0 0 0999 V2000
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+ 38 83 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C(=O)C)Cl
+ OpenBabel08191913493D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0186 -0.0842 -0.0506 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7986 -0.0842 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3052 0.0454 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0359 -0.8663 1.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9380 1.2654 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3919 -1.6076 -0.7548 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1552 0.7402 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3007 2.1480 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8740 1.3235 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3809 1.1835 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](CN(C[C@H](O)C)N=O)O
+ OpenBabel08191913493D
+
+ 25 24 0 0 1 0 0 0 0 0999 V2000
+ -0.4447 -5.5617 5.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9653 -4.7397 6.2372 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.4446 -4.4537 6.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8023 -4.5215 4.6117 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7635 -5.5299 4.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9200 -4.7884 3.4920 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.6769 -4.6612 2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0487 -3.4066 4.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2194 -3.6129 3.6892 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5178 -3.6694 2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3483 -5.8637 4.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8282 -5.2859 7.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9777 -5.2095 6.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2925 -6.1624 3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0941 -6.1204 4.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8267 -5.3349 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3810 -4.0686 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8628 -2.8846 3.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2319 -3.5024 5.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1421 -2.8600 3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3799 -3.0037 5.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 2.9410 -0.7630 0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5290 -0.8430 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3760 0.5510 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4840 1.3780 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7400 0.8010 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8820 -0.5680 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7810 -1.4220 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2112 1.8483 0.2136 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0700 1.6693 -1.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0218 1.4479 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7359 3.4853 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3705 2.4387 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8662 -0.9861 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9020 -2.4810 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5487 4.0639 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=O)OCc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0318 0.0715 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1252 -3.3946 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8047 -2.1880 -1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1837 -2.2990 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8708 -3.4260 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1413 -4.5818 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7766 -4.5514 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C
+ OpenBabel08191913493D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0677 0.0727 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8923 -0.5594 -1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.9747 0.3726 -9.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8890 0.7113 -7.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5218 1.2519 -4.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1OC(=O)C(=C1C)Cl
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9217 0.0286 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4484 -0.6040 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1225 -2.0549 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1140 -2.5340 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9217 0.0286 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4054 -0.0373 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8176 -3.0811 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6914 -3.1679 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7036 -1.6904 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)[nH]c1c2ccnc1
+ OpenBabel08191913493D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
+ 3.4440 0.2180 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5000 1.2220 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0240 1.6260 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0750 0.8260 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6710 -0.5330 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6500 -1.5160 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9800 -1.1060 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3700 0.1770 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4470 1.1410 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4809 0.4797 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0143 2.6459 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3911 -2.5540 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7379 -1.8605 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7537 2.1658 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@@H](C(=O)O)CS
+ OpenBabel08191913493D
+
+ 14 13 0 0 1 0 0 0 0 0999 V2000
+ 0.9558 0.0250 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4658 -1.3443 0.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9725 -1.8606 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0542 -1.3443 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6576 -0.7295 -1.4640 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6158 0.6286 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8225 -1.9776 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7019 -2.2938 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4109 -2.3410 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4109 -0.7111 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2042 0.5374 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 2.8552 0.0525 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2119 0.1855 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2119 -0.8800 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5973 0.0610 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5880 2.2113 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2981 4.2273 -2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC
+ OpenBabel08191913493D
+
+ 52 53 0 0 1 0 0 0 0 0999 V2000
+ 1.6867 -9.6739 3.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1272 -7.8697 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0986 -6.0313 -2.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2728 -6.7902 -2.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2889 -5.7950 -3.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8676 -6.1132 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5831 -7.6247 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5717 -2.9248 -4.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4026 -7.3442 3.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3766 -6.6269 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CCC(c1ccc(cc1)C(C)(C)C)C
+ OpenBabel08191913493D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0637 -0.0532 0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.0616 1.6273 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5638 0.7756 -4.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3437 -3.4903 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2
+ OpenBabel08191913493D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0783 0.0513 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0394 1.1463 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1nc(N)nc(c1c1ccc(cc1)Cl)N
+ OpenBabel08191913493D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9680 0.0449 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4614 -0.7185 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9680 -0.0499 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8287 1.2930 2.4557 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0737 1.8467 3.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6086 -0.7185 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C(=C/c1ccccc1)/Br
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9736 0.0655 0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2445 0.0655 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0045 0.9790 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1249 1.8925 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6943 1.9359 3.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0245 2.1569 2.2408 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7795 -0.5775 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1375 2.4600 5.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)CCCCC(=O)OC
+ OpenBabel08191913493D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0607 -0.0536 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3765 7.5408 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8032 7.1444 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3765 7.7497 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 14 1 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2
+ OpenBabel08191913493D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+ -1.2381 -0.3483 -1.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9481 -0.5755 -2.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0433 0.2111 -3.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7694 0.0112 -4.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4072 -1.0091 -5.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2939 -1.8215 -4.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5585 -1.6059 -3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4121 -2.4561 -3.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0450 -3.4475 -4.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7617 -3.6879 -5.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9145 -2.8530 -5.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6516 -3.0622 -6.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7577 -2.2402 -7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1264 -1.2437 -6.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2529 -4.1367 -7.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1369 -4.9473 -7.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3796 -4.7183 -6.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7651 -5.9726 -8.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4780 -6.1769 -9.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5758 -5.3798 -9.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9642 -4.3739 -9.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3336 0.9916 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6101 0.6362 -4.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3172 -2.4030 -8.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9698 -0.6304 -6.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4638 -5.3343 -6.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1898 -6.9601 -10.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1221 -5.5578 -10.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8105 -3.7677 -9.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 36 1 0 0 0 0
+ 25 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C
+ OpenBabel08191913493D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9448 0.0596 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4548 -1.1293 0.7705 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3904 -0.9752 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1349 -1.7523 3.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1772 -1.7403 4.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1363 -0.8340 4.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2939 -0.0516 2.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3898 -0.1011 1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0176 -0.6694 5.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8350 -1.4417 6.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1099 0.3875 5.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0812 1.3904 6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2855 2.1272 6.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2247 2.1487 5.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1588 1.1721 4.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0761 0.3294 4.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2841 3.1678 5.4466 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3173 4.2000 6.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3104 3.1546 4.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8099 -2.4724 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5881 0.9412 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5881 0.0433 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0148 0.0596 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7687 -2.3108 3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1891 -2.5199 4.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1333 0.6087 2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4919 0.5709 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1020 -2.1510 6.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2258 1.5899 6.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4464 2.7073 7.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9618 1.0625 3.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0109 -0.3800 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2378 5.1672 6.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2393 4.1323 7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4990 4.0519 7.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8422 3.2625 3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8436 2.2275 4.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9923 3.9641 4.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4472 -2.6014 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8739 -2.5851 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3670 -3.2083 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1137 -0.4958 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4927 -0.6498 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1422 -0.0049 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3752 0.6079 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0099 0.6847 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8695 -2.5341 0.0473 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6659 -0.8019 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0480 -1.3366 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2111 0.0359 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8449 1.0337 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4362 1.2310 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 8 1 10 -1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)ccc1c2ccc2c1cccc2
+ OpenBabel08191913493D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+ 0.1996 0.6067 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0524 0.9752 -3.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0687 1.8986 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4454 2.1693 -1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7887 1.5014 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4732 3.1003 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1077 3.7442 -2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7751 3.5162 -3.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7597 2.5992 -4.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4165 2.3596 -5.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0474 3.0010 -6.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1043 3.9688 -6.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4741 4.2233 -5.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4900 5.1443 -4.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1172 5.7815 -5.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7593 5.5271 -7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7712 4.6347 -7.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0627 1.6937 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7549 3.2999 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8819 4.4443 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6413 1.6568 -5.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7675 2.7949 -7.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7744 5.3486 -3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8946 6.4861 -5.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2654 6.0380 -7.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5071 4.4446 -8.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C
+ OpenBabel08191913493D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 2.2416 -0.0118 -0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9766 0.9849 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0033 0.6588 -1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6891 1.7804 -2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2226 3.0158 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1635 3.2583 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5434 5.1487 -5.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9648 6.2281 -4.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9212 6.1873 -3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3124 5.1453 -2.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4710 7.4500 -5.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6700 7.0625 -6.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3674 7.9882 -6.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8818 8.5213 -4.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2550 -0.3497 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6526 1.6161 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2381 9.3814 -4.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2ncccc2c2c1n(C)c(n2)N
+ OpenBabel08191913493D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9161 0.0105 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4094 -0.6405 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6066 -1.9574 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2838 -2.6376 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4784 -4.0069 2.8733 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1540 -4.5984 4.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3546 -3.8425 5.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5503 -2.4855 4.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2341 -1.8673 3.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4210 -0.4274 3.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0934 0.1338 2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3501 1.4761 2.3922 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1274 2.4132 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8443 1.8117 3.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8975 0.5735 4.4009 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2455 3.1530 4.0651 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5594 1.0179 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5594 -0.5387 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5971 -4.3181 6.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9427 -1.9102 5.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0552 2.8725 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5685 3.1671 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2665 1.8822 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6045 3.2889 5.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1650 3.9479 3.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)nc(n1)Cl
+ OpenBabel08191913493D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9256 -0.0298 -0.0598 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7056 -0.0298 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4041 1.1610 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7279 1.1688 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5871 2.7277 -0.0649 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4275 0.0465 -0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7941 -1.1813 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4076 -1.2265 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7450 -2.6860 -0.0495 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8696 2.0879 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9935 0.0599 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4868 -0.3072 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5832 -0.3072 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8435 -1.2809 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3071 0.6385 4.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5626 1.7390 4.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0854 1.5350 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3
+ OpenBabel08191913493D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ -4.4130 -1.0220 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7230 -0.3730 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2840 -0.0090 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0110 2.3880 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C[C@H]1CO1
+ OpenBabel08191913493D
+
+ 11 11 0 0 1 0 0 0 0 0999 V2000
+ -0.1286 -1.6570 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1913 -0.9894 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1912 -0.5953 -1.1118 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.9564 -1.0541 -2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9561 0.4242 -1.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7072 -1.9047 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1286 -1.9345 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0271 -0.7418 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1212 -0.5953 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7044 -1.5999 -3.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8481 -1.6362 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+S=C(NC1CCCCC1)NC1CCCCC1
+ OpenBabel08191913493D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ 2.6904 0.0647 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC
+ OpenBabel08191913493D
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC
+ OpenBabel08191913493D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ 38100 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C
+ OpenBabel08191913493D
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ON=C
+ OpenBabel08191913493D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0009 -0.0464 0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3159 0.6390 1.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9998 0.6390 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5348 0.1037 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(Cl)c2c(c1O)nccc2
+ OpenBabel08191913493D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCc1c(nc(n2c1ncn2)N)c1ccccc1
+ OpenBabel08191913493D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br
+ OpenBabel08191913493D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 2.9890 -1.3850 -0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9387 -0.1969 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5943 0.8446 -3.2280 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2282 1.0459 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7473 -0.4221 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl
+ OpenBabel08191913493D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(n1)c1ccccc1cc2
+ OpenBabel08191913493D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ 0.0072 -3.5109 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4874 -2.7648 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7882 -1.5576 -0.8216 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6351 -3.0336 -1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0782 -2.0934 -2.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1562 -2.3898 -3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8130 -3.6102 -3.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3988 -4.5443 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2989 -4.2755 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8513 -5.2286 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7963 -4.9806 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5007 0.8050 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0307 -0.0769 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5054 -2.1362 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3228 -4.2523 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5833 -1.1490 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4918 -1.6747 -4.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6543 -3.8195 -3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9119 -5.4801 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3603 -6.1665 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4878 -5.7256 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 24 1 0 0 0 0
+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C1OC(=O)C(=C1Cl)Cl)Cl
+ OpenBabel08191913493D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0099 0.0987 0.0124 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7899 0.0987 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4701 -0.2290 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0062 -0.2796 -1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1444 -0.1278 -2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1429 0.3160 -3.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8301 -0.6235 -3.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9167 -0.6788 -2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2399 -1.2138 -2.7174 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5619 -1.0734 -5.0837 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6799 0.5275 1.4931 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C
+ OpenBabel08191913493D
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
+ 0.9087 -0.0402 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2285 -0.7589 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9108 -1.5604 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9349 -0.6751 2.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6383 -2.1653 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2899 -0.8726 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7780 0.2814 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4741 -0.0194 2.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0003 1.1049 3.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9399 0.6980 5.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9573 -0.1745 5.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6040 -1.5169 5.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9283 -1.5556 3.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5777 -0.1703 6.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 0.3506 7.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4665 0.8272 7.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9726 0.4679 6.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7741 1.4182 6.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0855 -1.5762 7.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0819 -2.4589 6.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3286 0.2414 5.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3737 0.5250 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9787 -0.0402 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1758 -1.8924 2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4066 -2.4080 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -2.2359 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2839 -2.9980 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7506 -0.8770 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9009 0.7988 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4170 0.8614 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3577 -0.5024 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8277 -0.6064 3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7431 1.8673 3.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6351 0.3980 4.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5059 -1.6346 5.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9277 -2.3110 5.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9218 -1.1913 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8566 -2.5626 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7184 0.3434 8.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6686 -0.2756 7.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0324 1.3506 7.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7217 1.8363 7.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4291 0.7201 8.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5562 0.3081 7.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8039 -0.3388 6.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1773 1.9088 5.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1556 2.1430 6.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3061 -2.8283 8.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5293 -0.7209 5.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3787 0.1799 6.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0553 0.9438 5.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 22 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc2c(c1)n(C)c(n2)N
+ OpenBabel08191913493D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9282 -0.0613 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1891 -0.0613 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7091 -0.0613 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3725 1.1249 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7229 1.1830 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4671 0.0017 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7790 -1.2441 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3684 -1.2402 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7181 -2.1889 0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4755 -3.6388 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9072 -1.6046 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7770 -0.2936 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1919 -2.3190 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8115 2.0359 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2196 2.1307 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8258 -2.1624 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9143 -3.9084 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9239 -3.9062 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4115 -4.1571 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2083 -3.3389 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0669 -1.7949 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 14 1 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1cc(Br)c(c(c1)Br)O
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9513 0.0359 0.0796 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2122 0.0359 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7322 0.0359 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4308 1.2266 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7545 1.2344 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7006 2.9510 0.0738 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4542 0.1121 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8208 -1.1156 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4343 -1.1608 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8678 -2.7725 0.0905 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8730 0.1698 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8963 2.1535 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9177 -2.0978 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4077 -0.6753 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 12 1 0 0 0 0
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+ 9 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(N(C(C)C)N)C
+ OpenBabel08191913493D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0742 -0.0279 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5676 -0.2926 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0576 -1.6003 -1.9286 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5676 -1.8563 -3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0742 -0.7690 -4.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0742 -3.2084 -3.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4776 -1.6003 -1.9286 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9524 -0.2926 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7176 -0.7933 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7176 0.9239 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5024 -1.8563 -3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1442 -0.7690 -4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7176 -0.9554 -5.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7176 0.1828 -3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7176 -3.9738 -3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7176 -3.3948 -4.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1442 -3.2084 -3.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8176 -1.4226 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8176 -2.5076 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3091 0.6592 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3091 -0.4790 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3091 -1.0581 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O
+ OpenBabel08191913493D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0154 -0.0666 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5088 0.0320 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2103 1.4945 1.6946 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8242 1.9797 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0631 1.2794 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8566 -0.1919 0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7764 -0.7895 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5796 -0.9162 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5614 -0.3690 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3327 -0.9383 -2.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1267 -2.0834 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1269 -2.6354 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3629 -2.0493 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3700 -2.5626 1.0439 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9609 -3.8693 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8986 -2.6536 -3.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6120 -3.6792 -3.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8806 -2.1086 -4.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0974 -0.9733 -5.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3273 -0.3891 -4.0239 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5111 0.7969 -4.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7289 1.3211 -5.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7376 2.2272 -4.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7173 -2.7320 -5.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7065 -2.2278 -7.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5111 -3.8779 -5.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6588 0.7702 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2557 -0.3462 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4868 1.8310 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9958 3.0105 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7872 1.7133 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4111 1.3496 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5898 -1.8049 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1067 -0.7615 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9610 0.4950 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9927 -3.6577 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6427 -4.6775 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8343 -4.1415 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0964 -0.5577 -6.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3141 0.3140 -3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6924 1.3965 -5.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9425 0.9475 -6.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5908 2.7959 -5.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3944 3.0562 -4.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0615 -4.2881 -6.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C1CC(=O)O1
+ OpenBabel08191913493D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0078 0.0408 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3276 -0.4094 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6935 -0.8639 -2.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6876 -0.3480 -2.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2139 0.0781 -3.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1471 -0.5787 -1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4728 0.3948 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0778 0.0408 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5943 -0.5460 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8329 -1.9189 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 9 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O
+ OpenBabel08191913493D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9935 -0.0224 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4868 -0.3900 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2439 0.4246 2.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8419 -1.6878 2.0744 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6871 -2.6301 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2240 -3.9341 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1590 -4.8497 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2168 -4.5079 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5831 -3.1915 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7873 -2.2588 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9351 -5.4565 -0.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5251 -3.9232 -3.6580 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5830 -4.1243 -5.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5936 -3.7223 -5.7704 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4341 -4.8131 -5.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5606 -3.3024 -3.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6368 0.9514 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6368 -0.7374 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5019 -1.9345 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2479 -4.2228 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5028 -2.8832 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0566 -1.2239 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1903 -5.4183 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4839 -5.3570 -4.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1099 -3.8569 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0263 -4.3049 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3087 -5.8005 -5.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5341 -4.2535 -5.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6506 -4.8701 -6.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2669 -3.0536 -3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](COCCCN)CC
+ OpenBabel08191913493D
+
+ 38 37 0 0 1 0 0 0 0 0999 V2000
+ -3.2342 4.8635 3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7164 4.9452 3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1433 3.7264 3.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5829 2.4668 2.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0762 2.5077 1.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4438 2.5077 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9171 1.2130 1.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9504 1.8694 4.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4438 3.2553 3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0262 3.2553 3.8435 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5829 3.7688 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0762 3.8097 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5436 3.9768 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5898 4.8347 4.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3608 4.9741 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4070 5.8319 3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0749 3.7840 3.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4990 3.6976 4.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1795 1.6088 3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6513 2.4093 2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4329 1.6488 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8004 2.7732 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6262 0.8607 3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8004 -0.1149 3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5938 1.6039 5.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0204 1.8694 4.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8004 3.9654 4.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8004 3.5208 2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3662 4.1853 3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3662 2.5784 3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6529 3.7688 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2262 4.6277 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4329 2.9508 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4329 4.6974 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0062 3.8097 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
+ 0.9687 -0.0269 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4954 0.9064 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0021 0.5161 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0779 1.2506 3.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1749 2.6489 2.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9245 0.8077 2.9142 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.8521 1.8844 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5746 0.9064 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9305 0.9318 3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4830 2.6794 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1285 2.2112 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(C(=O)c1c(NC)ncn1C)C
+ OpenBabel08191913493D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9423 0.0057 0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1685 0.0057 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8785 -0.2765 1.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1435 -0.5686 2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7789 -0.8212 3.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6235 -0.5686 2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1726 0.0085 3.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2624 0.7524 4.6417 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6959 0.9297 4.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4670 -0.2400 3.0623 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4522 -0.9332 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1793 -1.1506 1.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2910 -1.9311 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3485 -0.2765 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4304 1.1456 5.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3116 -1.2558 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9143 -1.3159 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8507 -2.7763 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5506 -2.2673 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7051 -1.0110 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7051 0.6896 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7051 -0.5080 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[Si](O)(C)C
+ OpenBabel08191913493D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9174 -0.0248 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2941 1.7283 0.1367 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8841 2.7115 -1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5759 1.7283 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9174 2.4425 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5608 -0.4335 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5608 -0.6192 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9874 -0.0248 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8841 2.7115 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9326 1.1339 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9326 2.7314 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9326 1.3196 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5608 1.8481 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9874 2.4425 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5608 3.4456 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0334 -0.0251 0.0909 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4034 -0.0251 0.0909 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0164 -0.4969 -0.8604 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1384 0.5407 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7128 0.2070 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4281 0.6166 3.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5723 1.3748 3.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9902 1.7391 2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2921 1.3072 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1020 2.5036 2.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3434 1.7924 4.6208 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.9711 1.4677 5.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4782 2.5443 4.4664 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.8227 -0.3728 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0976 0.3472 4.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6326 1.5568 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5773 2.7957 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 13 1 0 0 0 0
+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1N)c1ccc(c(c1)OC)N
+ OpenBabel08191913493D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0043 -0.0905 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5310 0.0905 -1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1094 1.7955 -2.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4654 2.8389 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1783 1.7793 -2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1383 1.2601 -1.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8916 3.4558 -4.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7634 3.4673 -6.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7328 4.0750 -6.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8672 4.6524 -6.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9798 4.6306 -4.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9994 4.0437 -4.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1131 5.2178 -4.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1244 5.8226 -4.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8209 5.2267 -6.9662 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6477 -1.0243 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6477 0.7070 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0743 -0.0905 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0987 1.3883 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccc(cc1N)N
+ OpenBabel08191913493D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9438 0.0818 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4371 1.5089 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6329 1.5089 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O
+ OpenBabel08191913493D
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
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+ 24 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1c(N)nc2c1cc1cnccc1n2
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9318 -0.0186 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(nc1)c1cccnc1
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.6770 1.2160 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6110 -1.1650 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7010 1.1260 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3312 -2.5032 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1229 -3.3907 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6858 -4.8470 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6946 -5.3046 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2357 -5.7647 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3347 -2.1704 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1
+ OpenBabel08191913493D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccc(cc1)CN(N=O)C
+ OpenBabel08191913493D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9249 -0.0051 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5086 -0.8383 6.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7276 -0.4412 6.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5132 -0.2015 5.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9827 -0.2116 3.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2491 -0.2603 7.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1664 -1.5393 8.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3809 -1.6414 9.5677 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8970 -2.7128 7.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5682 0.7883 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5683 -0.9414 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9949 -0.0051 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5562 -0.0031 5.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5990 0.0494 3.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6575 0.4732 8.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2680 0.0647 7.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9447 -2.4970 7.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5587 -2.9493 6.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7193 -3.5461 8.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CCCC(N(C(=O)OCC)N=O)c1cccnc1
+ OpenBabel08191913493D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
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+ 3.0862 0.6966 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4128 3.6100 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.5698 1.7755 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCC(N1C)c1cccnc1
+ OpenBabel08191913493D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.3940 -0.6270 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9930 -1.2510 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2640 0.6940 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3940 1.6220 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1460 -1.7101 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3704 2.1814 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3287 2.2923 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3096 1.0712 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5837 1.8744 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 3.4330 -0.6400 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8470 1.2540 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.3970 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1603 -3.2922 -0.0793 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8005 -3.9313 1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0228 2.3094 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9056 0.7803 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5210 -1.6631 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCC(=O)O
+ OpenBabel08191913493D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+ -1.6727 -1.3574 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1660 -0.4421 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9919 0.1749 2.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5227 0.1342 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5227 -1.5045 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7427 -1.3574 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -2.3518 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(Cl)c(c(c1)Cl)Cl
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0154 0.0835 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2804 -0.8376 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6977 -1.6125 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3259 -2.5511 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5861 -3.5209 0.1258 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0400 -2.7858 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0724 -2.0485 2.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5054 0.7227 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9507 -1.4527 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C
+ OpenBabel08191913493D
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
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+ 26 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCN(CC1)C
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 2.8060 -0.0370 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4050 0.0230 0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7400 1.2220 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7210 1.1610 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4050 -0.0230 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7400 -1.2220 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7210 -1.1610 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8060 0.0370 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8727 -0.0452 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1981 2.0128 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7912 1.1619 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1924 -2.0963 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8315 -1.2620 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7649 -1.1176 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2106 -2.0286 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8719 0.0646 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2556 0.9181 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 -0.8276 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/N=C(/c1cc(O)c(c(c1)O)O)\N
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 0.3257 0.6196 -0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9900 0.6196 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7500 1.3329 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3139 1.1367 -3.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0247 1.6655 -4.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6550 1.5293 -5.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2024 2.3757 -4.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6381 2.5682 -2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9143 2.0602 -1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7823 3.2610 -2.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9729 2.9079 -5.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7250 -0.0702 0.1694 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0107 -0.0233 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4238 0.5732 -3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2136 1.9370 -6.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2454 2.2241 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3192 3.6360 -3.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7046 2.7980 -6.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2150 -0.5489 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7450 -0.0702 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC
+ OpenBabel08191913493D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9384 0.0585 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4484 -0.3767 1.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0216 -0.3767 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5818 1.0464 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5818 -0.6125 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0084 0.0585 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7884 -1.3184 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3782 -1.0478 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3783 -0.6935 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3782 0.6111 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1c(C)c(Br)c(c(c1Br)Br)Br
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0797 -0.0523 0.0300 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0397 -0.0523 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7383 1.1384 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0620 1.1462 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7617 0.0239 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1283 -1.2039 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7418 -1.2490 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7956 -2.9655 0.0182 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2379 3.0149 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2377 3.0173 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3
+ OpenBabel08191913493D
+
+ 26 28 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCCN=N
+ OpenBabel08191913493D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0280 -0.0603 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5547 -0.6067 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0713 -1.2193 2.5670 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5153 -0.6067 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7047 -2.4439 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC=O
+ OpenBabel08191913493D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 1.0582 0.0635 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5516 0.3450 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1791 -0.5080 -1.9492 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7016 -0.8922 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7016 0.8211 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8101 1.2612 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
+ OpenBabel08191913493D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.2798 -1.0509 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2798 1.4092 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7765 4.6483 -2.3119 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3432 2.2119 -1.8047 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7231 2.5688 0.8585 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1165 0.2743 1.2564 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3431 0.4409 2.4992 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7231 -1.2175 -0.5317 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7231 -2.0440 1.4768 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9502 -0.0770 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3
+ OpenBabel08191913493D
+
+ 33 38 0 0 0 0 0 0 0 0999 V2000
+ -1.5340 -2.7550 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5840 -1.8420 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3430 -0.5000 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4870 0.4760 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8390 2.2830 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC#C
+ OpenBabel08191913493D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0567 0.0823 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5833 0.5117 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0900 1.9171 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5246 3.1226 -1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0567 0.0823 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9400 -0.1539 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4867 0.5117 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8813 4.1119 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 3 0 0 0 0
+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9252 -0.0156 0.0646 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCCCN(CCO)N=O
+ OpenBabel08191913493D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
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+ -0.5457 -1.0596 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5215 -3.6984 -3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0029 -6.0511 -3.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4592 -5.5867 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2
+ OpenBabel08191913493D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0526 -0.0092 -0.0846 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(Cc1ccccc1)CN=N#N
+ OpenBabel08191913493D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.9884 0.5202 3.6075 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6239 1.1240 2.6873 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5884 0.6619 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3438 2.0914 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8383 -0.0333 4.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc2c(c1)C=CC1C2CCCC1
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9778 0.0018 0.0975 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9378 0.0018 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nsc(c1)N
+ OpenBabel08191913493D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0367 0.0637 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5300 -0.6800 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6945 -1.9605 1.3481 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1051 -1.2053 3.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0137 -0.1639 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6117 -1.1432 4.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6800 1.0723 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2468 0.8572 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6598 -1.9915 5.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9151 -0.2518 4.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C
+ OpenBabel08191913493D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0611 -0.0250 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(CN=N#N)Cn1ccc(=O)[nH]c1=O
+ OpenBabel08191913493D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0633 -0.0112 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5899 -0.0216 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0966 1.2138 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5666 1.2138 -1.9883 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2021 1.2224 -0.8877 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8111 1.2306 0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0966 -1.2682 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6066 -2.4631 -1.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3726 -3.6456 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8735 -4.8749 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1283 -4.9009 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5852 -6.0142 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7045 -3.7030 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4165 -2.4945 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1215 -1.4564 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4801 -0.0216 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7399 2.0914 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7399 -1.2761 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1666 -1.2682 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3201 -3.5988 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3175 -5.7903 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3277 -3.7015 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(c1ccccc1)c1ccccc1
+ OpenBabel08191913493D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0542 0.0502 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1398 2.2865 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2059 1.1529 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3783 2.0343 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1743 4.4274 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6649 3.1303 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2758 1.1436 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9756 -0.8622 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5688 -0.8969 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+S=C1SSC2=NCCN12
+ OpenBabel08191913493D
+
+ 13 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9135 0.0344 -0.0366 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5335 0.0344 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3279 1.3209 -0.0379 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0366 0.6564 -0.0377 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6246 -1.0818 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2359 -2.3090 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1606 -3.3676 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8513 -2.5701 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2546 -1.1333 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2383 -4.0357 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2307 -3.9766 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2460 -2.8101 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2729 -2.7962 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1
+ OpenBabel08191913493D
+
+ 36 37 0 0 1 0 0 0 0 0999 V2000
+ 1.5773 0.2439 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5567 -0.1772 1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6722 0.5317 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8588 1.5431 0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7647 0.0809 2.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.1776 -1.3424 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4084 -1.5991 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7899 -2.9610 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9603 -3.9645 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7346 -3.6391 2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3408 -2.3274 2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2403 0.1323 3.8387 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7382 1.4005 4.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2639 1.4185 4.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7807 0.1326 5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1839 -1.0847 4.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7234 -1.0492 4.5650 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6105 0.7295 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0156 -0.8367 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8223 -3.1940 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2327 -4.9778 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0725 -4.4172 2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3508 -2.0976 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1703 0.1323 3.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4096 2.2384 3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3459 1.4562 5.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5792 2.2543 5.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6574 1.5011 3.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4944 0.1225 6.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8465 0.0990 5.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5211 -1.9633 5.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4998 -1.0999 3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3477 -1.8925 4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)CC1OC1
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8010 -0.7008 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8032 -1.0704 -2.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4296 -2.1671 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6949 -0.4900 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6727 1.0236 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7173 -0.1495 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0490 -2.9584 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1460 -2.8393 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCCCCN1
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 2.3470 0.1330 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1980 -0.0250 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4250 1.1450 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7440 1.5790 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0000 0.7390 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8530 -0.7430 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8090 -1.4720 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5640 -1.2000 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0230 0.8296 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0000 2.5775 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4271 1.5107 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2392 0.7727 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7592 1.1523 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7936 -1.2055 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5811 -0.8198 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9058 -1.1218 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9853 -2.5238 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0928 -1.9851 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 7 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc2c(n1C)ccc1c2cccn1
+ OpenBabel08191913493D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0823 0.0564 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3473 -0.7405 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9032 -1.4919 0.8500 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2421 -1.9254 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2840 -1.4832 3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6661 -0.7741 2.3236 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8494 -0.1447 2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3727 -1.7737 4.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3753 -2.4876 4.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4407 -2.9987 4.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3735 -2.7161 2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3712 -3.1883 1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4140 -3.9266 2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4796 -4.2038 3.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5061 -3.7425 4.5059 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5723 0.6094 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1023 0.0564 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7348 -0.5584 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8230 0.9099 2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8519 -0.3275 3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3933 -1.4123 5.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4004 -2.6862 5.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3282 -2.9791 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1807 -4.2896 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2944 -4.7817 4.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(N=O)C[C@H](O)C
+ OpenBabel08191913493D
+
+ 18 17 0 0 1 0 0 0 0 0999 V2000
+ -1.3056 2.5437 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0799 2.0783 0.8421 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5770 1.0358 1.6682 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1495 0.5237 2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9508 2.6923 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3217 2.5002 -1.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.8030 1.2953 -2.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6890 3.6726 -2.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7829 1.9857 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8363 2.4010 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3060 3.5830 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0508 3.7382 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9150 2.2292 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7422 2.4475 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5359 1.4607 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2461 3.5374 -3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3263 4.5805 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7529 3.7253 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9394 0.0243 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2294 0.8146 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7046 2.1998 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1734 2.9470 2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6015 4.3348 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0243 5.0263 3.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0437 4.4760 4.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4877 3.2501 4.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8984 2.3989 3.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3174 1.1755 2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7229 0.3316 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2386 -1.0409 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1999 -1.4576 2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7841 -0.6136 3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3865 0.6208 3.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9803 1.4649 4.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5565 2.7023 4.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8470 -1.1679 4.3301 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.3480 -0.4793 5.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2779 -2.4540 4.1372 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9394 0.0243 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4824 2.5930 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3745 4.7762 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3464 6.0322 3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4726 5.0933 4.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8358 -1.6922 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5712 -2.4537 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7583 1.0735 5.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9914 3.3097 5.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 16 28 1 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1
+ OpenBabel08191913493D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9842 -0.0286 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3040 -0.5568 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0140 -1.1082 2.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4340 -1.1082 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1296 0.0283 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3696 1.2786 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2242 0.5617 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5116 0.0310 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2253 1.2196 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6654 1.2257 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3791 2.4143 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6530 -1.1015 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2129 -1.1042 2.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5253 -2.2400 2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1283 -2.2427 2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4538 -3.4119 2.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1319 -4.6351 2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4411 -5.8255 2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1392 -7.0139 2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5222 -7.0133 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2201 -5.8241 2.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5289 -4.6345 2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2078 -3.4084 2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0542 -0.0286 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7660 -0.5568 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9046 2.1581 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7592 0.9772 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6855 2.0981 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2052 0.3472 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8394 3.2928 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1832 -0.2211 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4574 -3.3721 3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3711 -5.8284 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6065 -7.9368 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0551 -7.9355 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2900 -5.8262 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2060 -3.3662 3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 8 13 1 0 0 0 0
+ 9 10 2 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 11 12 2 0 0 0 0
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+ 12 31 1 0 0 0 0
+ 13 14 2 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 32 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 2 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 35 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2
+ OpenBabel08191913493D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9607 -0.0885 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2507 -0.2673 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8862 -0.4272 -2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2693 -0.2673 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7551 -1.4855 -1.9036 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1728 -1.6705 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2817 -2.3996 -3.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8686 -1.8036 -4.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0920 -2.6907 -5.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5027 -3.8643 -5.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8816 -4.3683 -4.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7398 -3.6094 -3.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8406 -0.3215 -2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2388 0.8824 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7720 1.0221 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2563 1.8842 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2739 3.2947 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4464 3.9558 -2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6109 3.2641 -2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6320 1.8724 -2.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4534 1.2048 -2.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1799 -0.1579 -2.6663 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9607 -0.0885 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6484 -0.2875 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4972 -2.2804 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6538 -2.2476 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1295 -0.7664 -4.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7867 -2.3898 -6.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5108 -4.3925 -6.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5006 -5.3680 -4.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1876 -3.9969 -2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6111 1.8600 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2370 1.1743 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3891 3.8385 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4684 5.0244 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5052 3.8136 -3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5202 1.3418 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8488 -0.9063 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 15 1 0 0 0 0
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+ 5 25 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 7 12 2 0 0 0 0
+ 8 9 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 28 1 0 0 0 0
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+ 10 29 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 13 14 2 0 0 0 0
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+ 14 15 1 0 0 0 0
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+ 15 32 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 21 2 0 0 0 0
+ 17 18 2 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 36 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C
+ OpenBabel08191913493D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0668 0.0620 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5601 -0.9400 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1706 -0.5491 1.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9152 -2.3611 0.8597 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7604 -2.8132 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3809 -3.9224 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1202 -4.3025 -2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2418 -3.5747 -2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6386 -2.4708 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9052 -2.1254 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4193 -0.7554 0.3070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0330 -3.9844 -3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5589 -5.3988 -3.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6525 -6.4292 -3.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0973 -7.7359 -3.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4611 -8.0094 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3525 -6.9620 -3.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9288 -5.6578 -3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0537 -7.3124 -3.3425 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9479 -9.3867 -3.0298 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9907 -10.4892 -2.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4115 -11.6799 -2.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4975 -10.2050 -2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7101 1.0393 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7101 -0.2100 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1368 0.0620 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5752 -3.0334 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5136 -4.4836 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8260 -5.1614 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4957 -1.8985 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3978 -3.9487 -4.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8551 -3.3130 -3.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6037 -6.2178 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3918 -8.5297 -3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6346 -4.8712 -3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9499 -9.5774 -3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 -9.5348 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2151 -9.7593 -3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9607 -11.1208 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
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+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 21 23 1 0 0 0 0
+ 23 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCOC/C(=C\Cl)/Cl
+ OpenBabel08191913493D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0362 0.0781 -0.0508 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8162 0.0781 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3229 -0.8610 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8496 -2.1755 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4296 -2.1755 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9229 -1.7076 2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1408 -0.5980 2.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2892 0.3061 0.7476 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3529 -2.6117 3.6038 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1729 -0.2512 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1729 1.0686 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3929 -0.8610 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9662 -0.5317 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0729 -1.5143 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0729 -3.1659 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2159 -0.2686 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1cccc(c1)c1ccccc1
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9214 0.0460 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1923 0.0460 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9523 0.3737 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0053 -0.4319 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7756 0.1139 -2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3745 1.0910 -3.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2871 1.8063 -3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5610 1.4106 -1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8756 3.0571 -3.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4481 2.8247 -5.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2410 4.0031 -5.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0991 5.2095 -5.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4754 5.3585 -4.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8174 4.2699 -3.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7273 -0.1847 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2170 -1.3809 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7510 -0.2935 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8737 1.3111 -4.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6722 1.9429 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2890 1.8430 -5.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1962 3.9104 -6.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7105 6.0264 -5.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5039 6.3369 -3.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0388 4.4007 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 12 13 2 0 0 0 0
+ 12 22 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O
+ OpenBabel08191913493D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9978 -0.0713 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4911 -0.2408 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9978 0.9069 2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4911 2.2240 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4245 2.3197 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7467 3.4974 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7206 3.5595 -0.8531 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2137 4.6193 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7095 4.5982 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0747 3.3806 2.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0582 3.3172 3.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2973 5.8500 2.2263 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.9689 6.9219 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9289 -0.2408 1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6411 0.8558 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6411 -0.8792 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0678 -0.0713 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8478 -1.1679 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6411 0.7876 3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0678 0.9069 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8789 1.4321 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1393 2.7017 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9777 4.4605 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5007 5.5544 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4803 4.1745 3.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3186 2.4158 3.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2622 0.6257 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
+ OpenBabel08191913493D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0547 -0.0188 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5813 1.1883 -0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9244 2.4372 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6550 2.4745 1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4344 3.6869 -0.5142 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4107 3.6437 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9507 5.0209 -2.3766 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7659 2.3509 -2.3190 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2759 1.1012 -1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1193 0.0937 -2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1686 -1.1879 -1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2034 -1.4064 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1317 -0.3515 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3241 0.9033 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5858 2.0370 0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6406 1.8254 1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9290 3.0748 2.9345 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4338 0.4801 2.4997 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1722 -0.6536 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0066 -1.8167 2.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1192 -0.4492 0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1336 -1.5443 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6980 -0.8514 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6980 -0.0959 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1247 -0.0188 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6808 4.5840 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3523 2.3209 -3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3650 0.2688 -3.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1785 -2.0392 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4789 -2.3577 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2458 -0.5054 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7293 2.9705 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4719 0.3333 3.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0853 -1.9733 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6310 -2.2824 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1368 -1.2025 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 15 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 33 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 22 34 1 0 0 0 0
+ 22 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)CC(=O)OC
+ OpenBabel08191913493D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9111 0.0450 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4378 -0.2999 -1.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7809 0.5039 -2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5115 1.5320 -2.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2742 0.1347 -3.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7808 -1.2491 -4.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0450 -2.1818 -4.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1769 -1.4996 -4.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6503 -2.7924 -4.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5545 -0.6692 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5545 1.0191 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9811 0.0450 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7958 0.1347 -3.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6309 0.8489 -4.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2936 -3.5066 -3.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2936 -3.0523 -5.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7203 -2.7924 -4.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 11 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 9 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)N)O
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9436 0.0487 0.0667 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7236 0.0487 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4013 1.1954 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8235 1.1537 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4775 -0.0699 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8114 -1.1849 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4430 -1.1685 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4950 -2.4640 -0.3945 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8665 -0.0896 -0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8844 2.1302 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3894 2.0462 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9446 -2.0703 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4911 -2.4767 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9732 -3.3389 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3788 0.7677 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 8 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1sc2c(n1)cc(c(c2)C)C
+ OpenBabel08191913493D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0588 0.0807 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3238 -0.2536 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6037 0.2103 2.4337 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2362 -0.3374 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0778 -1.2047 2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6803 -1.1065 1.2783 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0732 -1.9326 3.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1974 -1.7742 4.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3649 -0.9295 5.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4110 -0.2286 4.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5215 -0.7778 6.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2647 -2.5470 5.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5488 0.3127 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0788 0.0807 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7223 -2.5933 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2219 0.4256 5.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6126 -1.0678 7.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7408 0.2428 7.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3216 -1.4018 7.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2307 -2.2860 4.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1032 -3.5970 5.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2114 -2.3021 6.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+SCC(C(=O)O)NC(=O)C(S)(C)C
+ OpenBabel08191913493D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9975 0.1000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3942 1.4242 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9009 2.7630 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0563 3.6171 -1.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4109 3.8385 -1.4394 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4342 4.9070 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8579 5.8368 -1.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8014 4.8997 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7064 3.3813 0.9769 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4652 4.9634 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6753 6.1040 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3575 0.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7509 1.2646 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6758 1.4242 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5442 2.9226 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1309 1.8087 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6573 3.8434 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8398 3.3243 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0002 5.8610 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2067 4.9583 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0804 4.1156 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1403 7.0017 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5670 6.0592 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9338 6.0989 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2
+ OpenBabel08191913493D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 4.6020 0.0640 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0980 -1.2330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7520 -1.4590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8680 -0.3770 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3760 0.9420 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7660 1.1410 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4850 2.0370 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1460 1.8480 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4170 0.5590 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4160 -0.5760 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1300 -1.8690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4760 -2.0730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3930 -0.9370 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8690 0.3760 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7430 1.4670 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2241 2.8105 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8011 3.0328 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2822 4.3762 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9899 2.3772 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0910 1.2520 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6080 -0.0390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7810 -1.1240 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6608 0.2183 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7735 -2.0628 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1671 2.1330 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8757 3.0331 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5012 2.7001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5267 -2.7137 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8636 -3.0703 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8957 3.6434 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1295 2.1998 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9538 5.2092 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0478 2.2169 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6682 -0.1832 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1906 -2.1125 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 23 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 33 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913493D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.3590 1.5630 0.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1290 0.7110 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3600 1.3890 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5460 0.6790 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5200 -0.6980 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -1.3940 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1320 -0.6850 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3530 -1.5630 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8316 1.3905 -0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3402 0.4845 -0.0360 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1584 0.8973 1.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1397 0.7816 -1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9785 -1.2870 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6939 -1.7167 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4146 -3.0884 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4026 -4.0203 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7286 -3.6159 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0343 -2.2274 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3005 -1.7577 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2549 -2.6506 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0616 -4.0437 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8007 -4.5122 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3793 2.4583 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4412 -1.2400 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3074 -2.4636 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8494 2.4092 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9064 -1.0039 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4124 -3.4129 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1643 -5.0625 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2485 -2.2901 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8826 -4.7157 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6213 -5.5669 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 31 1 0 0 0 0
+ 22 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nc2c(nc1C)ccc1c2nc(n1C)N
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0945 -0.0324 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5878 1.3540 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5173 1.5469 1.1585 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9052 2.8418 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1620 3.9439 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3172 2.4366 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5960 5.2939 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6704 5.4593 2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4120 4.4016 2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0714 3.1051 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9807 2.2553 2.9596 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9230 3.1216 3.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5232 4.4042 3.4467 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1848 5.6057 3.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0742 2.6906 4.4814 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0525 6.1465 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9678 6.4542 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1955 5.6394 3.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1782 5.5750 5.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6622 6.4772 3.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2812 1.6972 4.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6659 3.3850 4.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1N
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0614 0.0730 0.0301 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4314 0.0730 0.0301 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1054 -1.0944 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5078 -1.1136 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1984 -2.3118 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4975 -3.5158 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1002 -3.5156 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4190 -2.3177 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9495 -2.3220 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0495 -0.1908 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2683 -2.3142 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0307 -4.4435 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5621 -4.4403 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4422 -3.2068 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4371 -1.4401 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc[nH]1
+ OpenBabel08191913493D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ -0.3300 1.1230 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9920 0.6930 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9810 -0.7140 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3480 -1.1010 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1100 -0.0000 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6713 2.1371 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8602 1.3184 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7059 -2.1094 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1300 0.0009 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(I)(F)F
+ OpenBabel08191913493D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 1.0525 -0.0193 0.0829 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3825 -0.0193 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0992 -1.8478 0.9578 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8259 0.0776 -1.1673 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8259 1.0150 0.7919 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1nc2c(nc1C)ccc(c2C)N
+ OpenBabel08191913493D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9512 0.0685 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4445 0.4565 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3146 -0.1059 -3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2685 1.2640 -3.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6412 1.6345 -5.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5579 0.6121 -6.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8467 -0.6724 -5.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7238 -1.0135 -4.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0393 -2.4389 -4.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2957 -1.6638 -6.7476 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=CC(=O)C(=O)C(=C1)C(C)(C)C
+ OpenBabel08191913493D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0385 -0.0660 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8696 -5.4053 2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1215 -6.4688 1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3629 -6.0649 3.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(N)c(c(c1)N)C
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 3.1656 1.1390 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3135 5.3238 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C
+ OpenBabel08191913493D
+
+ 46 48 0 0 1 0 0 0 0 0999 V2000
+ -0.9741 -0.7891 1.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3029 3.2283 4.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 16 43 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+ 20 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1cc(c2ccncc2)c(nc1O)C
+ OpenBabel08191913493D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0122 -0.0575 0.0809 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2732 -0.0575 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7932 -0.0575 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4918 1.1332 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8155 1.1410 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5492 2.4722 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3773 3.4015 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4203 4.3362 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0720 4.7707 0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0375 3.9991 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3662 2.7716 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5151 0.0187 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8818 -1.2090 0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4953 -1.2542 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8097 -2.4977 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0339 0.0804 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9573 2.0601 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5004 3.4082 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6949 4.6910 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5284 4.3140 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5190 2.0682 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8099 -2.5175 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3737 0.5978 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3659 0.5999 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4312 -0.9131 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 22 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913493D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0703 0.0602 0.0378 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4403 0.0602 0.0378 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0534 -0.3948 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1753 0.6057 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7409 0.2429 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4267 0.6292 3.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9696 0.2064 4.9296 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.5869 0.5567 5.9294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8540 -0.5791 5.0534 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.5792 1.4425 3.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0264 1.7892 2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3049 1.3668 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7978 1.7491 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8791 2.4781 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6444 2.9341 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2043 2.5775 1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9453 3.0264 3.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4691 2.6742 4.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3566 1.9343 4.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0843 3.7946 2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4946 4.1340 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7892 3.7079 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8552 -0.3498 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2673 1.4292 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1971 2.7400 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0139 3.0086 5.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0450 1.7076 5.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6521 4.1274 3.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3701 4.7346 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1252 3.9757 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 22 30 1 0 0 0 0
+M CHG 4 1 -1 2 1 7 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(cc1)NNC(=O)C
+ OpenBabel08191913493D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0628 0.0128 0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5895 -0.4443 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0961 0.4775 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8543 0.0341 -3.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3223 1.0722 -4.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8274 2.2963 -4.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6374 1.7226 -2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1177 3.2272 -5.3142 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9507 2.8185 -6.3891 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2410 3.7494 -7.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6495 5.1495 -7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0628 0.0128 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9461 -1.4377 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4805 -0.4443 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0668 -0.9997 -3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1337 0.8500 -4.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7080 3.6668 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0443 2.0053 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7207 4.1668 -5.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3477 1.8790 -6.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5814 5.0854 -7.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9832 5.6695 -6.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9674 5.6793 -8.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl
+ OpenBabel08191913493D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0738 0.0580 0.0345 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8538 0.0580 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5325 -1.1174 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6310 -2.6522 0.0370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9374 -1.1386 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7970 -2.6972 0.0221 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6580 0.0427 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9771 1.2681 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5580 1.2775 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8762 2.5029 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0965 2.5393 0.0367 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5988 3.6852 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0056 3.6630 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6823 2.4876 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4623 2.4860 0.0321 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9087 5.1969 0.0345 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7404 5.2446 0.0367 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4375 0.0066 0.0524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 12 17 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1
+ OpenBabel08191913493D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9401 -0.0252 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4334 -0.3840 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2973 0.4347 1.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7764 -1.6340 1.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3031 -1.9692 3.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2169 -1.9692 3.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7236 -2.9914 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3146 -2.6576 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7085 -1.2719 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2995 -1.0096 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5873 -2.0447 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2721 -3.3043 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6081 -3.6934 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2814 -4.9374 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6166 -5.3174 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3527 -4.4001 2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2743 -6.7380 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5648 -7.6038 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2314 -7.2194 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5721 -5.9775 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2352 -5.5968 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5656 -4.3386 -2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5834 0.9469 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5834 -0.7447 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6598 -2.9413 3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5736 -2.2218 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5736 -0.9971 2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5824 0.0005 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0686 -1.7631 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8690 -4.6717 3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7945 -7.0626 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3040 -8.6311 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4462 -7.9748 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4501 -6.3431 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0486 -4.0690 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 67 70 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7071 -3.3992 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5511 -8.2785 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6402 -7.0088 3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8460 -9.7242 5.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 38 41 1 0 0 0 0
+ 41 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9921 0.0911 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5188 1.2144 0.6880 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3264 2.2177 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0381 3.5395 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9211 4.4728 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8922 4.1920 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1586 2.8663 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3426 1.8933 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6462 5.2479 -1.7795 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.3796 6.4268 -1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6468 4.9148 -2.6540 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6521 0.1408 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0121 0.0911 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7652 1.3251 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9612 3.8286 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8550 5.4759 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0148 2.5824 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5278 0.8650 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[C@H]([C@@H](CO)C)C
+ OpenBabel08191913493D
+
+ 24 23 0 0 1 0 0 0 0 0999 V2000
+ 1.2590 1.3127 -2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4490 2.3401 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1224 2.3596 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0261 0.6352 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8057 3.7293 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8057 4.5303 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6210 3.6815 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][n+]1ncc2c(c1)cccn2
+ OpenBabel08191913493D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9523 0.0730 0.0489 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3223 0.0730 0.0489 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 6.3702 0.0686 0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7850 -3.0445 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0881 -1.0499 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N
+ OpenBabel08191913493D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.2860 0.2980 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0200 0.4300 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0109 2.3876 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1cccc2c1C=CC1C2O1
+ OpenBabel08191913493D
+
+ 19 21 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C=C\Cl
+ OpenBabel08191913493D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 0.9143 -0.0116 0.0503 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1cccc(c1)O
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1
+ OpenBabel08191913493D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
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+ 25 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)/C=N/c1snc2c1cccc2
+ OpenBabel08191913493D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0873 -1.0322 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5564 -0.9885 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2908 -0.2049 -0.8621 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5736 -0.4114 -0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6954 -1.3557 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3706 -1.7297 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1904 -2.7198 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2732 -3.2845 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5358 -2.9269 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7696 -1.9810 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9032 1.0293 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2053 -3.0205 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1335 -4.0312 2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3659 -3.4064 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7739 -1.7125 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc(cc1)C(=O)C
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9880 0.0914 0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2142 0.0914 0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9492 0.3907 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0044 -0.4192 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7776 0.1127 -2.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3779 1.0781 -3.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2883 1.7978 -3.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5590 1.4168 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0910 1.3732 -4.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1010 0.6825 -5.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5960 2.4946 -5.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2157 -1.3615 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7539 -0.2958 -2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9994 2.6704 -3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6687 1.9516 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5865 2.2966 -5.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6371 3.4223 -5.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2159 2.5542 -6.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 11 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C
+ OpenBabel08191913493D
+
+ 41 42 0 0 1 0 0 0 0 0999 V2000
+ 1.0216 -0.0975 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0549 -0.7112 -2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3476 2.4027 -4.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5154 2.5761 -5.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5336 1.5942 -6.5045 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0693 0.2643 -6.2116 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8084 -1.3618 -4.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4579 -1.6936 -3.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5105 -3.0952 -2.7555 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.8887 1.8239 -5.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7923 2.8449 -4.8022 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1175 3.0571 -4.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0894 3.5242 -5.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0178 4.1129 -3.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0216 -0.0975 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5217 -1.0595 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7517 1.3449 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2393 0.9062 -5.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5729 2.1527 -6.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0541 3.6787 -4.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3336 3.7840 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9825 4.2673 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6672 5.0305 -3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OOC(c1ccccc1)(C)C
+ OpenBabel08191913493D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9043 0.0137 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4643 -0.5779 -1.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9557 -0.5779 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4624 -1.3291 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8402 -0.6419 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8360 -1.4331 2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8392 -2.7536 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5242 -3.3739 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3831 -2.6546 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4624 0.8546 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4624 -1.2591 -2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9043 0.0137 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1106 0.3933 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8298 -0.9261 3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0756 -3.3083 3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3855 -4.4347 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2079 -3.1671 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1057 1.3834 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5324 0.8546 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1057 1.3342 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1057 -0.7303 -3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1057 -2.2676 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5324 -1.2591 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9711 0.0589 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2361 1.1081 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5590 1.5257 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1070 2.5978 -2.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0995 3.2599 -1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4341 2.8395 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7633 1.7583 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0743 1.3434 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4342 0.3571 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0270 1.9186 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7723 3.0110 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4937 3.5252 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1348 4.5103 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7573 3.5982 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0028 3.1095 3.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2691 2.0215 3.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2855 1.4288 3.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5204 0.2854 3.7201 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.6535 -0.2365 3.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7762 -0.1970 4.9766 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.7981 4.4002 -2.5665 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4611 -0.6690 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9911 0.0589 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3299 1.0205 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1490 2.9097 -3.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3193 4.4303 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7577 3.5594 4.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4661 1.6430 4.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5298 4.8866 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5510 4.7051 -3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 21 30 1 0 0 0 0
+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CN(CC(=O)O)CC(=O)O
+ OpenBabel08191913493D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0388 -0.0871 -0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3288 -0.0071 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9643 0.0645 2.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1912 -0.0071 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6812 1.1456 0.4274 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1512 1.1456 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6579 1.2388 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3885 2.2170 2.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3148 0.2329 2.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1912 2.3883 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6978 2.4816 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8720 2.5444 3.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0939 2.4985 2.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0388 -0.0871 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5478 -0.9117 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5478 0.0586 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5079 1.9845 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5078 0.2409 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6481 0.2943 3.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1212 2.3883 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5479 3.2273 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4273 2.5598 3.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C
+ OpenBabel08191913493D
+
+153153 0 0 0 0 0 0 0 0999 V2000
+ 0.9286 -0.0661 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3113 -5.1244 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0538 -4.7696 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2703 -3.3379 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4001 -2.9612 1.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0773 -5.7642 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2150 -6.5926 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0670 -7.9439 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2047 -8.7723 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3356 -13.6933 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4733 -14.5217 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3253 -15.8730 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4630 -16.7014 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
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+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
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+
+$$$$
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+
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+> <Mutagenicity>
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+$$$$
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+ OpenBabel08191913493D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)c1ccccc1
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -2.0395 -0.1694 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCCOC
+ OpenBabel08191913493D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=O)(O)O
+ OpenBabel08191913493D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOC(=O)C
+ OpenBabel08191913493D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2
+ OpenBabel08191913493D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
+ OpenBabel08191913493D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.8390 -0.1777 -2.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5431 -0.9498 -3.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0916 -0.4528 -5.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccc(cc1)OC
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ 2.6812 -0.0015 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(C(=O)C(Cl)Cl)Cl
+ OpenBabel08191913493D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 0.9432 -0.0823 -0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7232 -0.0823 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9606 -2.1067 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0927 -1.2169 2.5766 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@H]1CO1
+ OpenBabel08191913493D
+
+ 13 13 0 0 1 0 0 0 0 0999 V2000
+ 3.2073 -0.8179 -2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3832 -0.6012 -3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5639 -0.7406 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4222 -3.4805 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0534 -3.5943 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C
+ OpenBabel08191913493D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
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+ -0.0245 -0.0359 -2.3738 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3412 0.5750 -3.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1450 1.9664 -3.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1365 -2.9193 -6.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CN=Nc1ccccc1
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ -1.7248 -0.0644 0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1948 -0.0644 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7101 1.3610 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3034 1.0408 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2
+ OpenBabel08191913493D
+
+ 36 38 0 0 1 0 0 0 0 0999 V2000
+ 0.9514 -0.0699 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1567 -2.8648 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4
+ OpenBabel08191913493D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0537 -0.0277 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9146 -7.8061 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6275 -6.5413 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6572 -6.3867 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4064 -5.1688 -1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2495 -9.0045 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5229 -1.1378 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0063 -9.9991 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9381 -10.8857 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5447 -11.1698 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)/C=C/C(=O)c1ccccc1
+ OpenBabel08191913493D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1108 -1.0702 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6298 -1.0251 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2976 -2.1063 -0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3502 0.3133 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4402 0.5217 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1860 1.6822 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9124 1.2660 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9032 1.0293 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6037 -2.0124 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6950 -0.1353 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1795 1.7564 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2311 3.6313 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2916 3.1579 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9993 1.1239 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913493D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+ 5.0551 2.3519 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5684 1.8112 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5689 -1.1924 4.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c(c1)O)O
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0920 -0.0384 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3820 -0.8033 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8020 -0.7372 2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9437 -2.3181 2.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3455 -2.3834 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8047 -1.5191 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3336 -3.3318 1.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5010 -3.1876 3.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0920 -0.0384 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6956 -0.2042 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2176 -1.1704 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2855 -1.4006 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 -3.3826 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1922 -3.1375 4.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC=O
+ OpenBabel08191913493D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0127 -0.0925 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5227 -0.1341 1.3494 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3224 0.9535 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7460 0.9175 3.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6561 0.7959 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6561 -0.9506 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0827 -0.0925 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7691 -0.9176 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5809 1.7754 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cccc2c1ccc1c2nccc1
+ OpenBabel08191913493D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9480 0.0834 -0.0184 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2780 0.0834 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9626 1.2632 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3522 1.2828 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5168 -2.4226 -0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4290 -4.8253 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4221 2.1866 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2294 -2.3752 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4158 -4.4565 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2275 -3.6768 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9448 -5.7627 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cc(O)c(nc1=O)N
+ OpenBabel08191913493D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 0.5948 -1.4106 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1014 -2.1108 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1014 -2.1108 -1.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1014 -2.1108 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1014 -2.1108 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1014 -2.1108 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1014 -2.1108 -1.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0681 -0.0719 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9514 -1.9264 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4752 -1.4106 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 27 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9182 0.0048 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1891 0.0048 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(=O)NCc1ccccc1)NCc1ccccc1
+ OpenBabel08191913493D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2
+ OpenBabel08191913493D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)C)C
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N
+ OpenBabel08191913493D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O
+ OpenBabel08191913493D
+
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+ 27 47 1 0 0 0 0
+ 28 48 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N
+ OpenBabel08191913493D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9268 -0.0635 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1448 -0.0635 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4157 -0.0635 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1507 -1.0352 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8040 -2.3901 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5833 -3.2708 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7792 -2.8481 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1208 -1.4762 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2648 -0.5902 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2369 -0.9686 2.7081 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1021 -1.8326 3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8599 -3.2339 3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6456 -3.7280 2.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2891 -5.1448 3.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2033 -6.0565 3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6200 -7.1836 3.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1727 -8.1895 3.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6040 -7.9921 5.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2138 -6.8280 5.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5548 -5.8527 4.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4577 -8.9713 5.7832 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9318 -10.4549 4.9636 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4576 -10.5167 4.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4239 -11.6609 5.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2154 -10.4814 3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8856 -4.0587 3.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0501 -3.5283 4.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2742 -2.1388 4.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3266 -1.3283 3.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5363 -1.5751 4.7840 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4280 -2.3420 5.2655 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2828 -3.0771 5.7269 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9135 -2.7296 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2947 -4.3000 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5057 0.4516 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4073 -5.4952 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5320 -7.2844 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2464 -9.1789 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4248 -6.6744 6.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3226 -4.9204 5.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7753 -8.7909 6.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1486 -10.4383 3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5704 -9.6383 2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5036 -11.3834 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7347 -5.1165 3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8111 -4.1720 4.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5062 -0.2740 3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 28 29 1 0 0 0 0
+ 28 30 1 0 0 0 0
+ 29 47 1 0 0 0 0
+ 30 31 2 0 0 0 0
+ 31 32 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9807 0.0977 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2516 0.0977 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0116 1.1931 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1595 1.7678 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9467 2.4460 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5125 2.8342 2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3375 2.2814 2.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5773 1.5010 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2715 1.0023 2.3928 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.8652 1.2832 3.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5086 0.2236 1.5631 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.5267 1.6811 -1.2195 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 5.5572 2.2114 -1.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7174 1.0078 -2.0963 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7866 -0.6734 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9647 2.6592 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0512 3.5431 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0051 2.4592 3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 1 0 0 0 0
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+ 12 13 2 0 0 0 0
+ 12 14 1 0 0 0 0
+M CHG 4 9 1 11 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1
+ OpenBabel08191913493D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0419 -0.0437 0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3319 1.1661 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7444 2.3085 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 3.4594 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1226 3.4896 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3775 2.4114 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7410 1.2031 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2763 2.6314 2.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1622 2.0326 3.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2348 2.0337 4.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3659 2.7846 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3527 3.6427 3.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2575 3.6494 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1295 4.6904 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0315 4.6487 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8377 5.6173 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7072 6.6247 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5598 7.6599 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4640 8.6748 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5439 8.7157 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7498 7.7378 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8525 6.6575 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0151 5.6732 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0419 -0.0437 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6403 2.2966 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2693 4.3272 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0825 0.3032 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2415 1.5698 4.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1928 1.4512 5.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2385 2.6994 5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1788 4.3001 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9871 5.5914 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7416 7.6487 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3437 9.4616 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2277 9.5371 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5891 7.7896 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8578 5.6771 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 36 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3
+ OpenBabel08191913493D
+
+ 42 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0715 0.0125 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5648 0.3282 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0715 1.6966 1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5648 2.7493 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9128 2.6679 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5648 -1.3560 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4593 3.6101 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5546 4.6678 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2033 5.1166 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1266 6.1402 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4162 6.7278 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7868 6.3001 -2.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8462 5.2642 -2.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0404 4.6191 -3.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 3.5850 -2.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5996 2.8540 -3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2632 3.8283 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6963 3.0429 -4.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5767 2.2523 -5.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6681 2.4508 -7.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9013 3.4273 -7.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0390 4.2083 -6.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9196 4.0324 -5.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0548 4.8122 -4.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7148 0.7535 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1415 0.0125 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5052 0.3282 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9215 -0.4129 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7148 1.9189 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1415 1.6966 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5052 -1.3560 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9215 -1.5782 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9864 4.6682 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6220 6.4823 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1341 7.5195 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0165 6.7594 -3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5216 3.8888 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1711 1.4988 -5.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3373 1.8493 -7.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9890 3.5675 -8.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4552 4.9546 -7.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5354 5.5624 -5.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 25 1 0 0 0 0
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+ 2 27 1 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1OC(O/N=C(/c2ccccc2)\N)C(C(C1O)O)O
+ OpenBabel08191913493D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9473 -0.0626 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2373 0.9385 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8728 1.8345 1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2827 0.9385 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2827 0.9385 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2827 0.9385 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2827 0.9385 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2827 0.9385 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2827 0.9385 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2827 0.9385 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2827 0.9385 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2827 0.9385 0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9473 -0.0626 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 19 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 11 12 2 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 14 2 0 0 0 0
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+ 14 15 1 0 0 0 0
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+ 16 31 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
+ OpenBabel08191913493D
+
+ 43 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0575 -0.0659 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3
+ OpenBabel08191913493D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+ 22 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)C(=O)O)Cl
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 3.1060 0.0140 -0.0200 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3620 -0.0060 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6970 -1.2230 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2410 2.1224 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1
+ OpenBabel08191913493D
+
+ 65 67 0 0 1 0 0 0 0 0999 V2000
+ 8.9070 5.5060 2.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 65 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3
+ OpenBabel08191913493D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9318 -0.0011 -0.0732 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccc(cc1)OC(=O)C
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1[nH]cnc2-c1cnn2
+ OpenBabel08191913493D
+
+ 14 15 0 0 0 0 0 0 0 0999 V2000
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+ -0.1873 2.3317 2.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6645 -1.4811 1.9841 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccccc1O
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCSCC1
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1(CO1)C=C
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0053 0.0844 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC1Cc2cccc3c2c(C1)ccc3
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)cc1c([n+]2C)cccc1
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 11 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2ccccc2c2c1c1ccccc1cc2
+ OpenBabel08191913493D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO
+ OpenBabel08191913493D
+
+ 44 47 0 0 1 0 0 0 0 0999 V2000
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+ -6.5996 -9.2291 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1227 -7.8746 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4201 -6.4985 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6386 -8.1855 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1331 -8.4162 -3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2614 -6.1106 -3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ncnc2c1ncn2Cc1ccccc1
+ OpenBabel08191913493D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9482 -0.0845 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2132 -1.0667 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0131 -2.0582 2.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1518 -2.6968 2.6083 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6621 -2.5452 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9673 -1.7109 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6632 -1.7473 -0.7379 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7146 -2.5348 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7301 -3.0224 0.6582 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7439 -3.9338 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1090 -3.2676 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8299 -3.0489 2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0194 -2.4697 2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5571 -2.0757 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8917 -2.2630 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6455 -2.8724 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4484 -2.7453 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7624 -4.8357 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5025 -4.1640 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.5591 -2.3166 3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5186 -1.6063 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3320 -1.9422 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1099 -3.0340 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N
+ OpenBabel08191913493D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3570 0.0006 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8693 -0.7096 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5018 -2.0459 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8022 -2.6831 -2.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5041 -2.0229 -3.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8659 -0.6821 -3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5471 -0.0288 -2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6170 0.0612 -4.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9574 0.5342 -3.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.2382 1.8239 -2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4308 1.4220 -3.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3550 0.5501 -4.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1312 0.1051 -4.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.6232 1.8541 -2.5689 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8119 -2.6597 -4.7612 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7101 -0.5080 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7132 1.0095 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9901 -2.5714 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4950 -3.6979 -2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.0860 -0.5672 -5.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.4842 1.5471 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.6644 2.4881 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3139 -2.1663 -5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5430 -3.6350 -4.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CON=O)C
+ OpenBabel08191913493D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9937 -0.0706 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4870 0.0672 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9936 1.3714 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5203 2.4611 1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8513 2.5508 -0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0330 0.0672 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6370 1.4684 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3897 -0.8509 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3897 0.1642 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3897 0.8883 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl
+ OpenBabel08191913493D
+
+ 43 43 0 0 0 0 0 0 0 0999 V2000
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+ -0.3988 -3.0656 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(/C=C(\CCC=C(C)C)/C)OCC
+ OpenBabel08191913493D
+
+ 42 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0520 0.0613 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5454 1.4907 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCc1ccc2c(c1)OCO2
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0338 -0.0420 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5271 0.4009 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6818 -2.1571 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1343 -3.4660 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3244 -4.4887 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3462 -3.0200 -2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4822 -5.4734 -2.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6410 -6.4748 -2.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5614 -5.8352 -1.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6771 -1.0287 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6772 0.6330 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1038 -0.0420 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5429 0.4009 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8838 1.3877 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6771 -0.2462 -3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1038 -0.5580 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2675 -1.3164 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0680 -3.6495 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2807 -2.8586 -3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4116 -7.2259 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1385 -6.9419 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O
+ OpenBabel08191913493D
+
+ 56 58 0 0 1 0 0 0 0 0999 V2000
+ -3.5002 -0.6653 2.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8433 -2.0026 3.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5739 -2.2385 4.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3366 -3.1521 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8433 -2.9857 0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.3366 -1.6698 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8166 -1.6698 0.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.3099 -1.1673 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2470 0.1718 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8658 0.6877 -2.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3452 0.2220 -3.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3575 -0.9028 -3.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0046 -2.0739 -4.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0188 -2.8806 -5.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2515 -2.7207 -4.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5684 -1.7510 -3.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6223 -0.7469 -3.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2123 -3.4784 -5.3896 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7873 0.9102 -4.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0051 1.6690 -2.9323 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3433 -2.9904 0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8336 0.0909 3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2666 -3.1521 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6933 -4.0784 2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9133 -2.9857 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6933 -1.5527 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6933 -0.8607 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4599 -1.0285 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0911 -1.8574 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4658 0.8618 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9761 -2.3376 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7773 -3.6270 -5.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5197 -1.7693 -3.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9172 0.1230 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4542 2.0610 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4902 2.6138 -3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7510 2.8001 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6854 4.0218 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2658 1.7166 -8.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5429 0.1725 -6.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6766 -3.5897 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3699 -4.0596 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 29 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC
+ OpenBabel08191913493D
+
+ 44 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0579 0.0552 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5512 -1.3731 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0412 -1.9656 1.4302 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.1862 -2.3931 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6927 -2.9557 3.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1381 -3.3625 4.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5305 -3.2229 4.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0678 -2.6395 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1749 -2.2390 2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3851 -2.5000 2.9958 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2036 -2.8913 3.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6661 -3.4741 5.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3606 -3.6148 5.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5994 -3.9007 6.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1215 -4.4590 7.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0070 -4.8547 8.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3732 -4.6997 8.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8678 -4.1509 7.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9876 -3.7419 6.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5081 -3.1575 4.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6582 -2.7460 3.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9601 -3.0047 4.6515 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4864 -2.0804 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1155 -2.9408 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7012 0.6294 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7012 0.4865 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1279 0.0552 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5188 -1.3731 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9079 -1.9472 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7503 -3.0656 3.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2685 -3.7875 5.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5454 -1.8181 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0688 -4.5797 7.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6382 -5.2847 9.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0492 -5.0100 8.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9236 -4.0367 6.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0615 -2.3206 2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5949 -3.3049 5.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3329 -2.5985 3.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9293 -1.1065 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6527 -2.5323 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1675 -3.0244 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6727 -3.9147 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+M CHG 1 3 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c2c1cccc2)N
+ OpenBabel08191913493D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9461 -0.0544 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2111 0.9655 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6379 1.2150 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0118 2.0360 -2.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1194 2.6543 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6131 2.4610 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9489 1.5940 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4534 1.3950 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6516 1.8008 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4352 2.4331 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7758 3.0792 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8031 3.5602 -3.4202 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4361 -0.7621 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9661 -0.0544 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5291 0.7385 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3696 2.2082 -3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 0.8996 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0281 1.6419 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5023 2.4363 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1471 3.9819 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6576 4.0380 -3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4230 3.7109 -4.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 14 1 0 0 0 0
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+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl/C=C(/C(Cl)Cl)\Cl
+ OpenBabel08191913493D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0710 -0.0683 -0.0168 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8510 -0.0683 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5312 -0.6379 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0512 -0.6379 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6446 0.2287 2.4516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6446 -2.3158 1.0464 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6412 -1.3831 2.3639 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3860 0.3796 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4079 -0.1502 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C
+ OpenBabel08191913493D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9267 0.0278 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4201 -0.3687 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8934 0.5602 2.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2895 0.7402 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7962 1.7346 3.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1476 5.6455 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9332 4.9856 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4023 5.6885 -1.8631 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2895 1.3381 4.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3162 1.7346 3.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5701 1.0069 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5701 -0.6722 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9967 0.0278 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6499 -0.3687 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7767 -1.3478 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3716 1.8596 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3344 6.6988 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9753 5.5323 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6462 0.3589 5.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2195 1.3381 4.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6728 0.7555 3.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6728 2.0137 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6728 2.4346 4.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O
+ OpenBabel08191913493D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9295 -0.0031 -0.0709 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7095 -0.0031 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2162 -1.2688 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7262 -2.4438 -0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6815 -3.3910 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2578 -4.4069 -1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -3.1633 -0.5837 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6167 -1.9883 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4611 -1.1276 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1224 0.0746 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3301 -2.6637 -0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0662 0.0325 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2862 -1.2688 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8667 -3.0498 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2867 -4.1092 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8934 -2.0725 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5889 -0.5724 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1622 -0.6081 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2278 -2.1702 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1478 -3.4497 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7656 -2.8802 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4900 -0.7427 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3408 -1.5340 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 35 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 36 1 0 0 0 0
+ 19 20 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O
+ OpenBabel08191913493D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9421 -0.0685 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4355 -0.2199 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3319 -1.4892 2.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1177 -1.6358 3.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2356 -2.9297 3.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4549 -0.5053 4.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3494 0.7739 3.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6758 1.8760 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1197 1.8399 5.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9329 -0.6324 5.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0484 -1.7655 6.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7295 0.5952 7.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0360 1.7634 8.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8903 2.9855 7.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4333 3.0225 6.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2876 4.2674 5.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2111 4.1959 8.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5855 0.8536 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5855 -0.8840 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0121 -0.0685 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1864 1.8701 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6535 -1.4992 7.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3882 1.7442 9.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5136 5.1183 5.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5400 4.1731 9.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc(c1)O
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 2.3910 -0.9530 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1920 -0.2480 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1940 1.1260 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2120 1.0940 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1850 -0.2720 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0150 -0.9750 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3810 -0.9590 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2610 -0.4600 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1204 1.6611 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0321 2.8929 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1499 1.6082 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0274 -2.0449 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2460 -0.4574 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1
+ OpenBabel08191913493D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0001 -0.0997 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2372 1.1007 -1.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0293 4.9452 -2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7689 6.1582 -2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1267 1.2192 -6.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3388 0.0348 -6.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2165 -1.1647 -6.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6434 -0.9503 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6434 -0.1441 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0701 -0.0997 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7069 3.6266 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3874 6.1456 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8059 8.2732 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6797 8.3279 -4.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0866 6.2953 -5.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0846 3.8169 -5.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8162 1.2117 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2647 -0.8616 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2206 2.1329 -6.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5986 0.0307 -7.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3877 -2.0956 -6.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7685 -2.0741 -4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N
+ OpenBabel08191913493D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ -2.5310 -0.7760 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2240 -0.0290 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1940 1.3570 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0040 2.0970 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1920 1.3530 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2170 -0.0280 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -0.7390 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5270 -0.7690 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0085 3.6167 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5967 4.3430 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6389 5.7285 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3184 6.4604 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0284 6.4524 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6191 5.7556 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6149 4.3743 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2997 6.5117 -2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0370 7.8284 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5848 -1.3960 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5960 -1.3858 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3412 -0.0771 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1224 1.8881 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1234 1.8797 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8998 -2.6153 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8667 -2.6346 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5984 -1.3861 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5798 -1.3812 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3341 -0.0665 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0439 3.8015 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6079 7.0858 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1104 7.0633 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7200 5.7524 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0973 3.8584 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5828 7.1235 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0701 7.1305 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7299 5.8186 -2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4222 8.3390 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5026 8.3378 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccc2-c1cc(ccc2C)C(=C)C
+ OpenBabel08191913493D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9954 0.0299 0.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2663 0.0299 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0263 0.2716 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7552 1.2308 -2.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6645 1.0654 -3.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4200 0.0535 -2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0381 -0.4208 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3693 -0.2335 -7.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2744 0.2747 -6.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9421 -0.3441 -5.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8472 0.1641 -4.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5148 -0.4547 -3.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3196 -1.6442 -3.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4354 1.9442 -6.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8203 2.1173 -8.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8013 -0.1403 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9812 1.9681 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9358 -1.0708 -7.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5086 -1.1814 -5.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7671 -1.4031 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0857 -1.8785 -3.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8688 2.7816 -6.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1885 1.4845 -5.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8254 2.4824 -8.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7310 1.3973 -9.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1514 2.9319 -8.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9449 -0.0110 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4716 -1.1197 0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8147 -2.4407 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1097 -3.4914 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2728 -4.7635 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6119 -5.0440 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5487 -3.9702 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1235 -2.6570 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8855 -4.2911 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7556 -3.2154 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0698 -3.3493 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7531 -2.3683 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1262 -3.2948 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4476 -5.5544 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0613 -6.7263 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 20 1 0 0 0 0
+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O
+ OpenBabel08191913493D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
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+ 25 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1c(Cl)cccc1Cl
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0778 0.0166 0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3678 0.8326 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0582 0.9533 1.8409 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2623 0.8874 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9432 0.8244 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2671 0.7598 -2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8911 0.7617 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0613 0.6999 -3.5681 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0778 0.0166 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7963 0.9242 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0132 0.8260 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8046 0.7076 -2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N
+ OpenBabel08191913493D
+
+ 53 52 0 0 0 0 0 0 0 0999 V2000
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+ 2.1799 -0.0152 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8916 -0.8734 -2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)C(=O)O
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9555 -0.0818 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4488 -0.2714 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2819 0.6184 1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8039 -1.4840 2.2082 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6491 -2.5132 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2030 -3.8191 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1528 -4.7881 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2105 -4.5350 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5598 -3.2199 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7484 -2.2206 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9973 -5.6458 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6422 -6.8570 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5988 0.8509 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5988 -0.8810 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0255 -0.0818 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4639 -1.6112 3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2286 -4.0721 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0036 -5.7962 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4783 -2.9653 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0048 -1.1973 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6467 -6.0609 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
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+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9453 -0.0770 -0.0328 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3153 -0.0770 -0.0328 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.9269 -0.4290 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8936 1.5560 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4203 -1.0266 -2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8936 -2.3595 -2.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2405 -2.6088 -2.7632 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.7769 -0.8376 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7769 -2.2627 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7769 1.5816 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3503 0.9978 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8036 0.1547 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8036 -0.0084 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3503 -1.0266 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7769 -0.4428 -3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 8 1 -1 2 1 9 1 11 -1 14 1 16 -1 19 1 21 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)/C=C/c1ccco1
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0670 0.0101 -0.0736 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.1720 0.9980 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2977 2.5465 -3.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8558 3.7453 -3.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1021 4.7690 -3.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0822 4.2792 -2.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2420 0.9980 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6379 1.5468 -3.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7110 3.8277 -4.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2763 5.8050 -3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=CC(=O)C=CC1=O
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9532 0.0353 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4799 -1.2967 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8229 -2.2736 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0514 -2.4345 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3876 -3.3247 -2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2969 -4.0996 -3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2677 -3.0484 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4361 -2.9686 -1.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5966 0.6249 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5966 0.4494 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0232 0.0353 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8477 -1.8835 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4911 -4.7503 -4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7278 -4.4896 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1
+ OpenBabel08191913493D
+
+ 25 26 0 0 1 0 0 0 0 0999 V2000
+ 1.0315 -0.0837 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3024 -0.0837 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0624 -1.3956 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1416 -1.6342 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9328 -2.7412 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5375 -3.6906 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4250 -3.4208 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4324 1.1420 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9391 0.3262 1.2341 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 4.9880 -1.2006 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3575 -1.0356 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9201 -2.8142 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1351 -4.0970 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7678 -2.1387 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7891 0.7108 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7891 2.1474 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5023 1.0272 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6063 -2.0051 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6539 -1.6963 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C
+ OpenBabel08191913493D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9279 0.0391 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4379 -0.3137 -1.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4072 -1.5022 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1490 -2.3672 -2.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1880 -3.2953 -2.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1459 -3.5935 -2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3062 -2.7369 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4056 -1.7254 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9940 -4.7823 -2.1882 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9062 -5.0368 -1.3406 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7544 -6.2256 -1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1237 -6.1150 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7909 -7.3586 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2830 -8.5149 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9346 -8.5421 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1926 -7.3857 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4351 -0.9031 -3.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6628 0.9886 -4.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5713 -0.6773 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7543 -2.3364 -3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1985 -3.7900 -3.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1450 -2.8560 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5097 -1.1120 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6309 -5.1744 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7754 -7.3624 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8939 -9.3837 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4502 -9.4774 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1527 -7.4204 -2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3001 1.9834 -4.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7268 1.0101 -5.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2199 0.5807 -5.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/c1ccc(cc1OC)OC
+ OpenBabel08191913493D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9576 -0.0819 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4510 -1.1288 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3312 -2.1506 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8378 -3.1976 -1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1701 -3.5581 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3958 -4.6408 -2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5340 -5.0577 -3.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2482 -4.6116 -3.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9219 -5.9228 -4.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9633 -6.3477 -5.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5897 -2.2172 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9572 -3.0629 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3298 -5.1576 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5566 -5.4939 -5.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1772 -6.8795 -4.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4339 -6.9898 -6.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC1=C(Cl)C(=O)OC1
+ OpenBabel08191913493D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9331 0.0368 -0.0646 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8931 0.0368 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3998 -1.3443 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0839 -1.6876 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8508 -0.7326 2.6331 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1467 -3.1300 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6049 -3.8278 2.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5651 -3.6741 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1679 -2.6182 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2498 0.2900 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2498 0.7560 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7170 -2.6369 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1368 -2.7161 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c(C)ccc2
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0207 -0.0941 0.0269 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3907 -0.0941 0.0269 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1257 -0.9692 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7227 -1.3637 2.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3181 -2.7132 2.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2621 -3.1654 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6783 -2.2446 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8265 -4.5232 2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7183 -4.9554 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4625 -5.3871 2.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5203 -4.9285 3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9487 -3.6360 3.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4698 0.4971 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5015 -0.9949 3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8730 -2.5673 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8395 -4.3804 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0175 -4.8001 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5096 -5.9933 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1557 -6.4110 2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9978 -5.6236 4.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl
+ OpenBabel08191913493D
+
+ 30 30 0 0 1 0 0 0 0 0999 V2000
+ 4.1813 -2.5837 5.2664 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1927 -4.3033 4.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4929 -4.4746 3.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1957 -3.6888 2.4438 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2037 -4.6444 4.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6978 -1.6968 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7432 -0.7505 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CC1(O)CCCCC1
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9443 0.0446 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2053 0.0446 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7253 0.0446 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1934 0.3615 1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2376 -1.3383 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8073 -1.6304 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2947 -0.7164 -2.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7848 0.6917 -2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2381 1.0863 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1934 0.3624 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3068 -1.3491 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8484 -2.0757 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7404 -1.5489 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1476 -2.6122 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9464 -1.0139 -3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3647 -0.7189 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7162 0.7076 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1831 1.3846 -3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8456 2.0500 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3069 1.1221 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONC(=O)c1ccc(c(c1)O)O
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9720 -0.0704 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5153 -0.6688 -1.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4706 -1.1863 -2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0469 -1.7414 -3.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9650 -1.0577 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8270 -0.6306 -2.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1860 -0.5267 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7283 -0.8454 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8829 -1.2683 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5201 -1.3635 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4502 -1.5493 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9720 -0.0704 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4875 -0.7551 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4331 -0.3831 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8305 -0.1934 -3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8767 -1.6764 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8783 -1.8547 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4873 -1.0004 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 11 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC1NC(=O)CNC1=O)C
+ OpenBabel08191913493D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0438 -0.0897 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5371 0.2869 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0438 -0.7223 -2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5371 -2.1080 -2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5369 -2.5666 -0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3778 -3.5956 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5121 -4.0164 0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1567 -4.1966 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3015 -4.3197 -2.7096 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5529 -3.2451 -3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0821 -3.1799 -4.0956 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9829 0.2869 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6871 -1.0652 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6871 0.6207 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1138 -0.0897 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8938 1.2624 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6871 -0.4572 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1138 -0.7223 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4350 -1.6834 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0612 -2.1363 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9809 -3.5528 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5051 -5.1682 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2841 -5.1749 -3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3395 0.9973 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3396 0.5520 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3395 -0.6886 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)/C=C/c1ccccc1
+ OpenBabel08191913493D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3371 1.7482 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8262 1.9992 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2527 2.9647 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6179 3.3106 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5163 2.5791 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0325 1.5968 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6936 1.2888 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 1.9107 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5367 -0.3515 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6625 2.5737 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6082 3.4086 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9452 4.2288 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5662 2.7461 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7063 1.0602 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3468 0.4691 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 12 13 2 0 0 0 0
+ 12 24 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913493D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0447 0.0638 0.0627 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4147 0.0638 0.0627 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0502 -0.9225 -0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3152 -2.0633 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2502 -1.7630 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4601 -2.7932 -2.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6859 -2.4704 -3.1591 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.9300 -1.3028 -3.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4813 -3.4743 -3.6455 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7177 -4.1217 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8101 -4.3884 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1119 -5.7816 -0.7966 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.1754 -5.2144 -2.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1497 1.2047 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6982 1.6839 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3753 2.7290 2.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8812 3.2523 3.7275 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.0387 -0.7482 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6234 -5.7255 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9416 -4.7901 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1727 5.3041 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7083 4.6806 3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 37 1 0 0 0 0
+ 29 38 1 0 0 0 0
+ 29 39 1 0 0 0 0
+M CHG 8 1 -1 2 1 7 1 9 -1 13 1 15 -1 20 1 22 -1
+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9533 0.0701 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2183 0.9471 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6433 1.0044 -2.2920 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0959 1.7038 -3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2002 2.3447 -2.9596 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7141 2.3710 -1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0155 1.6569 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7159 1.8373 0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8326 2.6282 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8293 2.9460 -1.1410 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8362 3.7629 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1477 5.0505 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1032 5.7301 -2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7870 5.2096 -3.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5284 3.9263 -3.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5377 3.1834 -2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8344 6.0059 -3.7204 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -7.0698 7.1457 -3.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5476 5.4746 -4.7625 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.7159 2.9206 -5.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0228 0.6034 -6.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5570 0.5403 -5.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8082 1.9147 -8.6214 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0687 3.0050 -9.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4433 -0.5383 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9733 0.0701 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5768 2.9334 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6109 5.5042 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3278 6.7247 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0852 3.5107 -4.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3195 2.1854 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6020 3.8377 -4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3812 3.8877 -6.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1550 -0.2911 -7.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3196 -0.4005 -4.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 25 39 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+M CHG 4 17 1 19 -1 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1c(O)c(Br)c(c(c1Br)Br)Br
+ OpenBabel08191913493D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0345 -0.0574 -0.0742 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9945 -0.0574 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6931 1.1333 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0168 1.1411 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9629 2.8576 -0.0800 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7165 0.0188 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0831 -1.2090 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6966 -1.2541 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7504 -2.9706 -0.0860 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1301 -2.8659 -0.0633 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6748 0.0983 -0.0597 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9837 2.3640 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](COC(C)(C)C)O
+ OpenBabel08191913493D
+
+ 25 24 0 0 1 0 0 0 0 0999 V2000
+ 1.0283 0.4693 -2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5217 0.9613 -1.0128 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0283 0.0417 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8249 -0.9661 -0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1079 -2.3873 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4412 -0.8370 -2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8751 -2.8170 -2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8983 0.9613 -1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9150 -0.5935 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1635 -1.4189 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1590 -0.0776 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2317 0.0326 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 24 1 0 0 0 0
+ 9 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2-c(oc3c(n2)c(ccc3C)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1N)C)C)C(C)C)C
+ OpenBabel08191913493D
+
+176182 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCCCCCC1
+ OpenBabel08191913493D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 5.9780 1.9611 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9866 2.8697 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4146 2.0106 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O
+ OpenBabel08191913493D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6859 0.0958 -0.0496 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2676 3.9726 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0401 4.4633 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4681 3.6226 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0370 2.2920 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3878 5.7692 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2460 2.2781 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9820 4.6135 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0995 3.9892 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3325 1.6309 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0700 6.3425 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC(=O)NC(=O)C1(O)O
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9686 0.0781 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2395 0.0781 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1268 -1.1689 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9909 -1.1461 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8766 -0.0256 -1.1126 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0601 1.2677 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1424 2.1519 -2.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1278 1.3266 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1048 -1.9025 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8951 -0.0793 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C
+ OpenBabel08191913493D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ 0.2955 0.8706 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2245 0.8706 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7674 2.4697 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7311 -0.4994 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5811 1.6091 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5689 3.2390 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9970 3.8430 -2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0723 -0.8514 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8011 -0.4994 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@H]([N+](=O)[O-])CO
+ OpenBabel08191913493D
+
+ 17 16 0 0 1 0 0 0 0 0999 V2000
+ 1.3817 -2.2060 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4334 -2.7843 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5678 -2.4799 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6366 -3.2079 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 4 1 6 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCNc1ccc(cc1)CCCC(=O)O
+ OpenBabel08191913493D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)Cl
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 3.5360 -0.0200 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0340 0.0060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0760 1.2020 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7370 -0.0090 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0660 -1.2060 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4790 -0.0020 -0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8981 0.4928 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8751 -1.0347 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6246 2.1206 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5972 -2.1344 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O
+ OpenBabel08191913493D
+
+ 50 53 0 0 0 0 0 0 0 0999 V2000
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+ 34 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cc2cccnc2c2c1cccn2
+ OpenBabel08191913493D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9409 -0.0613 -0.0525 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2709 -0.0613 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9310 1.1152 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1864 1.2788 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1951 -2.5161 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)c2c(c1N)nsn2
+ OpenBabel08191913493D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9348 0.0754 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4282 0.2541 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3604 -0.7387 -3.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7462 -1.9869 -4.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4648 0.5189 -4.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1014 1.6702 -3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3517 1.4990 -1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7370 2.6645 -1.1234 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2954 2.7168 -4.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7449 2.2795 -5.2254 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8516 0.9665 -5.2161 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5782 0.8794 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0048 0.0754 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1699 -1.8107 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7746 -1.9239 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1346 -2.0661 -5.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6009 -2.8496 -3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cccc(c1)c1ccccc1
+ OpenBabel08191913493D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.4877 1.4579 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9060 0.9929 -6.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1S(=O)(=O)O)cccc2
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 3.4330 -0.6400 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1190 -0.2260 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8600 1.1710 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5140 0.7680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2780 -0.6380 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4080 -1.5000 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6860 -0.9940 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.3970 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2616 -2.5595 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5210 -1.6631 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
+ OpenBabel08191913493D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.3236 -0.7910 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5479 2.9512 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6148 3.2088 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2361 2.1318 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8630 0.8493 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6140 -0.2879 2.5122 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7584 -0.0503 3.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7355 -0.5692 4.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2598 -1.2089 5.4502 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9918 -0.5447 5.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0148 0.2016 4.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9464 0.7418 3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7984 0.6463 2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7043 1.4640 1.3824 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6802 -1.1679 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6802 -1.4130 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5052 1.5161 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9041 3.7694 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9737 4.2068 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0242 2.2900 2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3410 -1.2419 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1219 -1.1746 6.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8523 0.3743 5.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7992 1.2461 3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCCc1c[nH]c2c1cccc2
+ OpenBabel08191913493D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -1.3200 0.9647 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8267 1.1199 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3201 -0.0362 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8267 -1.3476 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3717 -2.5440 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9028 -3.5801 -0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7649 -2.9601 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7184 -1.5827 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5223 -0.7233 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4220 -2.6038 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6188 -3.4965 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8967 1.1199 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2501 -0.0362 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7049 -2.6974 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6986 -4.5771 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9886 -0.5857 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1038 -2.9815 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6574 -4.5493 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1
+ OpenBabel08191913493D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ -4.4130 -0.9730 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5530 -1.9890 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3070 -1.6740 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7610 -0.3540 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6640 0.6940 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1440 0.4100 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2200 2.0030 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9030 2.3280 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3340 -0.0840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7780 0.9510 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6900 -0.0520 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1773 -0.9659 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9422 -2.9608 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9423 2.7822 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6108 3.3544 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3319 -2.0842 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1026 1.9583 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7318 0.1802 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3863 -3.8530 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4765 -2.7289 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6336 -5.6028 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3467 -2.1310 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 35 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0690 -0.0531 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3590 0.8749 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7204 0.4861 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2469 1.3794 2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7597 2.7705 2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1927 3.1141 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7894 2.1130 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8608 2.5643 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6443 4.8154 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6852 4.5029 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0901 5.5012 2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8732 5.1537 3.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3598 3.7642 3.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3152 3.3858 4.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8084 2.0034 4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3234 1.0545 3.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8505 -0.3150 3.5311 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.7463 -0.5785 4.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3408 -1.2970 2.7231 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -1.0723 -0.5242 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0240 4.1366 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4400 6.5123 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3023 5.8845 3.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7479 4.1069 4.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5952 1.7565 4.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)c(c(c1)Cl)O
+ OpenBabel08191913493D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0504 -0.0620 -0.0601 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8304 -0.0620 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5290 1.1287 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8527 1.1365 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7119 2.6954 -0.0652 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5523 0.0142 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9190 -1.2135 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5325 -1.2587 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8699 -2.7183 -0.0498 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9712 0.0719 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9945 2.0557 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0159 -2.1957 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5059 -0.7731 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccco1
+ OpenBabel08191913493D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 2.1940 -0.0630 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7160 -0.1660 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1640 -1.1990 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4770 -0.6250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3120 0.6920 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0330 1.0220 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5129 0.4566 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5165 0.4733 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6200 -1.0445 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0763 -2.2416 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4071 -1.1539 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1111 1.4034 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCNCC=C
+ OpenBabel08191913493D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9107 0.0413 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2305 -1.1366 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2895 -1.1366 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7795 -1.8540 -1.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2495 -1.8540 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7562 -0.4212 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5383 0.0027 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3757 0.9678 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7655 -2.0630 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6462 -1.6230 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6462 -0.1280 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4395 -1.3904 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6062 -2.3762 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6062 -2.3404 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4977 0.2539 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8950 1.0113 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7968 -0.6725 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0952 0.0116 0.0282 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 4.5270 -3.3819 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3903 -2.8635 -4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4860 -1.2205 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O
+ OpenBabel08191913493D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ 2.3209 0.0037 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7039 -3.2924 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1472 -3.1689 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2844 -1.0032 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0110 1.0688 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3
+ OpenBabel08191913493D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9733 0.0682 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4666 0.4309 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3865 2.5159 -5.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9255 0.7668 -7.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4926 -1.5449 -6.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8545 -4.1205 -5.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1327 -3.1314 -6.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4229 -5.0467 -3.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9875 -5.3270 -5.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7011 -4.0576 -4.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1342 -5.1262 -4.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6614 -7.4276 -4.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0638 -8.0031 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3337 -6.2558 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)c1ccc[nH]1
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0091 -0.0973 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5025 0.1461 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2282 1.1560 1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8697 -0.8185 2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1120 -1.3727 2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0127 -2.0167 4.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7113 -1.8384 4.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0464 -1.1350 3.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6525 0.6780 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6525 -1.0439 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0791 -0.0973 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9852 -1.3193 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7918 -2.5423 4.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3054 -2.2013 5.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9369 -0.8721 3.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 6 7 2 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(N)c(cc1N)OC
+ OpenBabel08191913493D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9439 0.0130 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4706 -1.0724 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8136 -1.1580 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1496 -0.9235 -2.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4073 -0.7088 -3.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7056 -0.1667 -4.2964 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4977 -0.9896 -4.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2634 -1.5165 -4.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1139 -1.4507 -2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5054 -1.7010 -2.5876 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7557 -0.7619 -6.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7632 -1.0682 -7.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5873 -0.0894 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5873 0.9334 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0139 0.0130 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9505 -0.9109 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8929 -0.0107 -5.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4191 0.0536 -3.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3901 -1.9659 -5.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2080 -1.9241 -3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7683 -1.6514 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5259 -2.1103 -7.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1168 -0.4922 -6.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1327 -0.8327 -8.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)Sc1c(O2)cccc1
+ OpenBabel08191913493D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 3.5890 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6540 -0.6340 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4900 -1.3800 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2550 -0.7310 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1900 0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3730 1.4030 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0020 1.3110 -0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1870 0.6760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2600 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.5030 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4970 -1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6490 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5920 0.7570 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3650 1.4120 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4931 1.3282 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6045 -1.1253 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5361 -2.4490 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3378 2.4724 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5423 -2.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5972 -1.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4982 1.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3286 2.4814 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1
+ OpenBabel08191913493D
+
+ 38 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0039 -0.0946 -0.0323 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3739 -0.0946 -0.0323 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9870 0.8131 0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1089 -1.1828 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6537 -1.5550 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3305 -2.5027 -2.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4805 -3.0944 -2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3175 -4.0292 -2.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3239 -4.3103 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1560 -3.5146 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9377 -2.7153 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2485 -1.7593 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0472 -3.5947 0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1276 -4.4766 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0699 -4.6058 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1079 -5.5066 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1907 -6.2134 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3465 -6.1167 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3044 -5.2789 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3883 -5.1821 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5682 -6.0380 -3.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7250 -5.4289 -4.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1631 -4.6285 -3.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7836 -6.2208 -5.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3830 -7.5660 -5.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2251 -8.1539 -4.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4645 -7.4500 -3.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7693 -1.1036 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9698 -2.7827 -3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6003 -1.4718 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9845 -4.0323 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8471 -5.6305 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0033 -6.9016 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4800 -6.7226 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1296 -5.7956 -6.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2077 -8.1073 -6.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9121 -9.1763 -4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5683 -7.9763 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 27 38 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O
+ OpenBabel08191913493D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9459 -0.0759 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4725 -0.4045 1.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8156 -1.6514 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1717 -2.2785 2.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1135 -3.4402 3.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8592 -4.0492 3.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0201 -3.5320 3.9937 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6657 -5.1761 4.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7218 -5.7388 5.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5222 -6.9011 6.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6800 -7.5150 6.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2625 -7.5089 6.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7826 -6.9635 5.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5936 -5.7971 4.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7121 -5.1925 4.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8736 -5.7083 4.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4159 -3.9594 3.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4102 -3.3215 2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1081 -2.1657 1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1165 -1.5036 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7251 -3.8564 2.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0602 -7.5820 5.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5892 0.8948 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5892 -0.7991 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0159 -0.0759 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1610 -1.8711 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6875 -5.2787 5.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0445 -6.8103 7.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4656 -7.7697 6.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3451 -8.3972 7.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1178 -8.4029 6.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8978 -0.6675 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4356 -3.3968 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8252 -7.1820 5.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 18 19 1 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=Cc1cccnc1
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9250 0.0650 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2448 -0.7726 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2752 -0.7726 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9794 -0.7661 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3670 -0.7853 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9804 -0.8157 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3123 -0.8004 2.0621 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9713 -0.7790 2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3900 0.7237 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9950 0.0650 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7798 -1.4313 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4682 -0.7470 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9510 -0.7765 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0493 -0.8536 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4203 -0.7664 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 6 14 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
+ OpenBabel08191913493D
+
+ 41 43 0 0 1 0 0 0 0 0999 V2000
+ 2.8715 2.9812 -3.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3817 1.8123 -3.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1800 0.9689 -5.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9907 -0.3115 -4.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9616 -0.5220 -5.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5439 -1.8108 -5.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4783 -2.6272 -4.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5451 -2.3267 -3.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8424 -1.1469 -3.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0102 1.2761 -2.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3086 2.0820 -1.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8080 3.5058 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7028 3.9999 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8645 4.0914 -0.7800 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3870 2.7723 -0.2819 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.8246 2.7434 1.4790 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6457 4.5839 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2081 5.0950 0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5764 6.4306 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7007 6.5293 -1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0234 7.5925 0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4886 5.0828 2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1640 4.9245 1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1429 0.7262 -5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5043 1.5191 -5.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2454 0.2225 -6.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0743 -2.1473 -6.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913493D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ -4.3802 1.5735 5.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8056 -1.2267 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9559 5.5071 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2524 3.7591 5.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1827 1.5018 5.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3399 -0.4807 4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O
+ OpenBabel08191913493D
+
+ 55 54 0 0 1 0 0 0 0 0999 V2000
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+ -1.5963 -1.4184 -3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6255 -10.0612 -8.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9020 -8.4372 -8.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7271 -6.9618 -11.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5630 -1.8752 -5.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCSN=O
+ OpenBabel08191913493D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0630 -0.0307 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5897 0.3491 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4930 -1.1085 0.8031 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4803 0.3491 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCNC1=O
+ OpenBabel08191913493D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+ 3.3960 -1.1198 -3.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0642 -0.8459 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O
+ OpenBabel08191913493D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0488 0.0855 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5421 -0.8932 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5134 -1.3305 6.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 21 1 0 0 0 0
+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/Cl
+ OpenBabel08191913493D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9100 0.0244 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4034 -0.7741 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3787 -1.8693 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9721 -2.8044 -2.4207 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5534 -0.4200 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5534 1.0309 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9800 0.0244 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6619 -0.4749 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6372 -2.1685 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 70 75 0 0 0 0 0 0 0 0999 V2000
+ -1.9060 -2.0660 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4060 -0.7660 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3030 0.2890 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5869 -1.5028 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0938 -2.4665 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4158 -2.8671 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2478 -2.1829 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6951 -1.1986 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3771 -0.8400 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1
+ OpenBabel08191913493D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c1sc3c(c1cc2)cccc3
+ OpenBabel08191913493D
+
+ 27 30 0 0 0 0 0 0 0 0999 V2000
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+ -0.7150 1.4200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9680 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ -0.5490 -0.5737 7.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0188 1.6477 6.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1
+ OpenBabel08191913493D
+
+ 31 35 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC([N+](=O)[O-])C
+ OpenBabel08191913493D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9674 -0.0940 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4160 -1.2775 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4160 -2.3675 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4160 -0.6398 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 3 1 5 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(COP(=O)(O)O)O
+ OpenBabel08191913493D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(N=O)CC
+ OpenBabel08191913493D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O
+ OpenBabel08191913493D
+
+ 85 94 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC12OOC2(C)Oc2c1cccc2
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.0761 -4.1322 5.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2c(CCNC(=O)C)c[nH]c2cc1O
+ OpenBabel08191913493D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0612 0.0148 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)N)C[Si](C)(C)C
+ OpenBabel08191913493D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(CBr)Cl
+ OpenBabel08191913493D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9583 0.0793 -0.0445 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C
+ OpenBabel08191913493D
+
+ 30 29 0 0 1 0 0 0 0 0999 V2000
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+ 0.4293 -7.3218 2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7907 -8.1944 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5596 -4.5032 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5596 -3.6304 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6977 -3.9998 -3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5863 -6.4426 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5863 -6.4398 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1729 -5.3202 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5763 -4.3090 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4293 -10.3090 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4293 -9.4346 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8560 -9.4351 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 14 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O
+ OpenBabel08191913493D
+
+ 20 20 0 0 1 0 0 0 0 0999 V2000
+ 3.6135 -2.6404 2.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6936 -1.6312 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9400 -1.2536 0.5043 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.5579 -2.4478 -0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.1237 -2.3979 -1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3614 -3.8443 -2.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3609 -4.6058 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1234 -3.7963 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3401 -4.1458 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5580 -6.0119 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5592 -4.3127 -3.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0200 -0.2444 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4897 -3.4458 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6944 -1.9984 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8260 -0.7693 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9391 -0.8864 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4879 -2.4478 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7102 -6.4820 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5465 -3.6688 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0862 -0.5876 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 12 1 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 10 18 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2
+ OpenBabel08191913493D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
+ -0.4098 0.9874 -1.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5915 1.2601 -0.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.1054 1.9519 0.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.5608 1.2613 1.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3720 3.3059 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1249 4.0087 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6786 3.3219 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4427 1.9817 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0416 1.4507 -2.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8218 2.2832 -3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0388 3.6223 -3.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4575 4.1758 -1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4249 5.4930 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6266 5.3961 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4463 6.5160 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 7.7204 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8275 7.8148 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0158 6.7140 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6808 10.5275 -3.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8700 10.4261 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2542 9.1711 -2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4434 9.0698 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5109 1.5914 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9482 0.3491 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9365 1.9881 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3376 1.4443 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0511 3.7774 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9018 0.4231 -2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2775 1.8776 -4.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6506 4.2252 -3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8452 6.4480 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9036 8.5796 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8256 9.6703 -4.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7253 11.2832 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3989 8.3140 -2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2986 9.9269 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C
+ OpenBabel08191913493D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0304 -0.0502 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5404 -0.1804 -1.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9296 -0.1804 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4196 1.0797 -0.7217 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2647 1.9759 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2190 3.2609 -1.5528 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2919 3.6753 -2.3668 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8907 2.6055 -2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2957 1.4807 -2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6676 3.7682 -4.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9096 3.7582 -4.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9857 2.9970 -4.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8886 3.2814 -5.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2900 4.1970 -6.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0505 4.5184 -6.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8802 4.7619 -7.7589 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -10.1283 4.3668 -8.1627 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -1.2863 -0.2751 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2863 -1.0028 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1732 1.3321 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5864 1.6661 -3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2139 4.6976 -3.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1315 2.3201 -3.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8599 2.8543 -5.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6737 1.8667 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1COC1=O
+ OpenBabel08191913493D
+
+ 9 9 0 0 0 0 0 0 0 0999 V2000
+ 0.5980 1.1870 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5710 -0.0580 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3900 -0.9550 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4720 0.0960 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6640 0.0350 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6498 1.9865 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6243 1.8064 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3255 -0.1565 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1944 -0.1381 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)c1ccccc1O
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9535 -0.0790 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2185 1.1447 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0524 1.1447 -0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9785 2.4099 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5549 3.6344 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2108 4.8058 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3063 4.7858 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7514 3.5937 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0873 2.4227 -1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5521 1.2904 -2.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4435 -0.9280 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2918 3.6618 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8660 5.7336 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8170 5.6975 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6140 3.5819 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3404 1.3287 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1CCN(CC1)N=O
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ -2.5390 -0.0030 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0790 0.0040 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3440 1.2430 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1270 1.2180 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7590 0.0030 -0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1290 -1.2240 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3440 -1.2420 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8974 0.0086 -1.1118 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3910 -1.0509 -1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0378 0.8581 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5822 0.0167 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0193 -0.8888 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0914 0.0124 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4142 1.2703 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7955 2.1063 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2125 1.2541 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6136 2.0617 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2257 -1.2753 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6106 -2.0621 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7844 -2.0847 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4390 -1.3093 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 21 1 0 0 0 0
+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C
+ OpenBabel08191913493D
+
+ 66 68 0 0 0 0 0 0 0 0999 V2000
+ 1.0242 0.0808 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4008 1.8106 0.2870 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0242 2.9706 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7940 2.5524 -2.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5535 4.2104 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9626 6.3482 -4.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4692 1.8106 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9758 0.8678 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4692 1.3309 2.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9425 2.6445 2.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4692 3.5253 1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(OC[C@@H]1OC1)(C)C
+ OpenBabel08191913493D
+
+ 23 23 0 0 1 0 0 0 0 0999 V2000
+ 0.9305 -0.0359 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4528 1.2366 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4528 1.6332 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4528 -0.0388 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)C(=O)Cl
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)O
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ -3.1460 -0.3900 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6750 -0.0820 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7060 -1.0730 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3947 -0.9482 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7018 0.5243 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9340 2.0354 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0291 -2.0928 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5045 -2.5645 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6364 -1.5195 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C
+ OpenBabel08191913493D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0703 0.0163 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1670 1.9178 -0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3951 4.0913 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4637 3.3547 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8882 5.0979 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5070 5.8805 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8113 7.0956 -3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6544 7.1377 -2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8153 5.8367 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0652 5.3311 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1912 8.0240 -4.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2587 7.7395 -4.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9457 6.5206 -4.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5829 5.5987 -3.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCCCCCCCCC(=O)O
+ OpenBabel08191913493D
+
+ 37 36 0 0 0 0 0 0 0 0999 V2000
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+ -1.4594 -0.8015 -3.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9528 -1.5399 -4.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4594 -2.9728 -4.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9794 -2.9728 -4.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4861 -2.2783 -6.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4861 -4.4496 -7.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2168 -4.8820 -8.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1028 -3.4926 -5.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1028 -3.4616 -4.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3361 -3.9814 -4.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3361 -2.4530 -4.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1294 -1.2697 -6.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9094 -3.0167 -7.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCCl
+ OpenBabel08191913493D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0254 0.0922 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5354 -0.2833 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0421 -1.6721 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4488 -2.8437 -0.4569 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6854 -0.5791 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0454 0.0922 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5346 -0.2833 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8921 0.4210 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6854 -1.9455 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1121 -1.6721 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1cccc2c1c(O)ccc2
+ OpenBabel08191913493D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+ 2.4896 2.5026 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5462 -1.9692 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1849 -0.0082 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6345 3.4446 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6556 4.5504 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9969 4.3779 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC
+ OpenBabel08191913493D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9229 0.0340 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4163 0.1444 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9229 1.4370 1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4163 2.6192 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1037 2.6192 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1623 3.7151 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8493 2.5881 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7551 1.4625 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9682 1.4332 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5744 -0.8716 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9025 -2.3047 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1684 -0.0404 2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1626 -3.5164 1.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6537 0.1444 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7729 2.5415 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3083 4.7571 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6848 4.6066 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2123 0.5456 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0381 1.4250 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2564 -0.7058 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4228 -2.9926 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7621 -1.3922 2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8230 0.7842 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2937 -2.9175 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2945 -3.5583 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5901 -4.6366 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1cnc2c1c(=O)[nH]c(=O)n2C
+ OpenBabel08191913493D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ -3.3640 -0.4120 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1120 0.3560 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9970 1.6820 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7120 2.0880 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0110 0.9330 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8250 -0.1610 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3420 -1.4910 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0140 -2.5200 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0710 -1.5320 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9370 -0.4330 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1420 -0.5860 0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3610 0.8170 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2250 2.0020 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4095 -1.0707 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3981 -0.9848 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1960 0.2602 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8319 2.3510 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5029 -2.4560 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8589 2.0046 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8263 1.9812 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6200 2.8846 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 19 1 0 0 0 0
+ 13 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CC(=O)Nc1ccc(cc1)O)O
+ OpenBabel08191913493D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9076 -0.0320 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4009 -1.4115 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9076 -1.7651 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4009 -0.7392 2.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3297 -1.1072 3.7711 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7561 0.6786 2.6413 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6012 1.1042 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3364 0.6146 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1566 0.9417 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2540 1.7450 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5321 2.2856 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6810 1.9343 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0358 2.0104 -1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0191 -1.4115 0.4092 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5510 0.6902 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5510 0.2169 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9776 -0.0320 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7576 -2.1337 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5509 -2.7362 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9776 -1.7651 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4161 1.3670 3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4913 -0.0229 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9374 0.5695 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3639 2.9408 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8717 2.3163 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8150 1.6133 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3524 -0.7366 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0511 -0.0647 0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3411 0.8443 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9766 1.6579 -1.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1789 0.8443 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8583 0.9004 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2374 1.1882 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9244 1.0643 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1950 0.9442 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8303 0.7906 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3944 1.0558 -0.7138 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -6.0157 1.1657 -1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0701 0.9251 0.4708 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0511 -0.0647 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3834 0.7406 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7599 1.5300 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6941 0.9704 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2874 0.6261 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C
+ OpenBabel08191913493D
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
+ 1.0580 0.0166 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3480 -1.1547 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9835 -2.2030 -0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 -1.1547 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6789 -1.2103 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6820 -2.3753 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5065 -3.2962 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0318 -4.6950 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9812 -4.9159 2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6818 0.1215 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6524 0.6033 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0527 0.7472 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0576 1.2314 3.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1566 -4.0869 3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1514 -4.2271 4.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8495 -3.1663 5.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0728 -1.7586 5.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5691 2.6127 3.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7209 -0.5320 5.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3321 0.5499 4.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9561 -1.9390 4.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4322 -6.1429 3.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3223 -0.3568 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3223 -2.1028 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7489 -1.2103 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1520 -2.0548 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3907 -2.9052 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1526 -3.3518 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4240 -5.4281 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1040 -0.1534 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3110 1.5568 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7801 1.5309 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3998 -0.2099 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8783 -4.2654 4.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8708 -3.0287 5.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9081 2.7803 2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1582 3.3535 3.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3604 -0.2304 6.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2883 1.2762 5.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3044 0.1037 4.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4750 -1.0896 4.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4748 -6.3106 3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8749 -6.9959 3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2646 -5.9859 4.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 54 1 0 0 0 0
+ 23 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCCC1=O
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9975 -0.0484 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2684 -0.0484 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1557 -1.2955 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0198 -1.2726 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9055 -0.1522 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0890 1.1411 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1567 1.2000 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1251 2.1340 0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7434 -1.3091 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5413 -2.1707 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3917 -1.1984 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6084 -2.1662 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5290 -0.2187 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5161 -0.1507 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5103 1.1626 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7497 1.9827 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 6 16 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC/C=C/C=O
+ OpenBabel08191913493D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0579 0.0164 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5512 -1.4163 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0579 -2.1637 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5512 -1.4785 2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2309 -2.1619 3.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7376 -1.4767 4.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4683 -2.1151 5.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7012 0.4987 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7012 0.5425 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1279 0.0164 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5188 -1.4163 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9079 -1.8986 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7012 -3.1722 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1279 -2.1637 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8097 -0.4587 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4894 -3.1817 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4791 -0.4569 4.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 7 2 0 0 0 0
+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913493D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(CCl)Cl
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC=O
+ OpenBabel08191913493D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913493D
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I
+ OpenBabel08191913493D
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+ 31 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1OCCN1P(=O)(N1CCOC1=O)Cl
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ -1.8940 -0.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6760 -0.0670 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7336 -2.9220 1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0432 -2.3657 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4963 -1.0299 -3.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3580 -1.5279 -2.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4091 -3.3618 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3117 -2.1273 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4518 -1.7075 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9218 -0.4507 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC1=C(Cl)C(=O)OC1
+ OpenBabel08191913493D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9120 -0.0321 0.0351 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6920 -0.0321 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4297 -1.1053 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9006 -0.7577 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9519 0.7575 -0.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5458 1.2101 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5553 1.6190 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F
+ OpenBabel08191913493D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9496 -0.0857 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4596 0.2184 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6637 -1.4107 0.8335 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0604 -1.7852 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5670 -0.7316 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0604 0.6365 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5037 1.5584 -2.2261 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1237 -1.0068 -3.0262 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8970 -0.7316 -1.8028 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4170 0.4398 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4170 0.9601 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4170 0.8579 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC
+ OpenBabel08191913493D
+
+ 40 40 0 0 1 0 0 0 0 0999 V2000
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+ 21 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccco1
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9701 0.0421 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1238 -4.9278 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6828 -2.8641 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0260 -5.3225 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc(cc1)O
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC
+ OpenBabel08191913493D
+
+ 52 53 0 0 1 0 0 0 0 0999 V2000
+ -4.3230 -1.4964 -3.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3383 -3.1641 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(nc1)c1cccc(n1)c1ccccn1
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 0.6770 1.2160 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3312 -2.5032 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5695 -5.2867 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1057 -5.8521 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4051 -4.4916 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9999 -5.1795 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1441 -5.3477 -4.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8218 -4.8199 -5.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)/C=C/c1cccc(c1)Cl
+ OpenBabel08191913493D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)S(=O)(=O)C
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[n+]1cccc(c1)OC(=O)N(C)C
+ OpenBabel08191913493D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O
+ OpenBabel08191913493D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1c(cn2)cnc2c1cccc2
+ OpenBabel08191913493D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC#N
+ OpenBabel08191913493D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 1.0743 0.0666 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3941 0.9052 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1259 0.9052 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3869 0.9052 -0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5393 -0.5930 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)Nc1nc2c([nH]1)ccc(c2)O
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0369 -0.0472 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4286 -2.7753 -2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4388 -2.7649 -2.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9601 -4.1280 -2.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1560 -4.9149 -2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2164 -4.0682 -3.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4126 -6.2754 -3.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4479 -6.8479 -2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2527 -6.0710 -1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0121 -4.7184 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3243 -6.6741 -0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6802 -0.3684 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1069 -0.0472 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8057 -6.8774 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6368 -7.8970 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6272 -4.1254 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5007 -7.6535 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO
+ OpenBabel08191913493D
+
+ 33 35 0 0 1 0 0 0 0 0999 V2000
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+ -1.3030 -8.3885 3.8152 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9341 -8.8753 3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2627 -6.3490 2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc(cc1)N=Nc1ccccc1)CC
+ OpenBabel08191913493D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOCCOC(=O)/C=C\c1ccc(cc1)OC
+ OpenBabel08191913493D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9240 -0.0221 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc2c([nH]1)cccc2
+ OpenBabel08191913493D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -3.2230 0.0100 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9010 0.0120 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1510 1.1100 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1660 0.6620 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2430 -0.7320 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1160 -1.1600 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7314 -0.8741 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7340 0.8926 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4534 -2.1215 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
+ OpenBabel08191913493D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(OC(C)(C)C)CN=N#N
+ OpenBabel08191913493D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
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+ 4.4754 1.2511 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4754 -1.7508 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4754 -2.8993 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 10 11 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9507 0.0657 0.0570 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 4.3801 -0.3738 -3.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1114 -0.9575 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9037 -1.8902 -2.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5708 -1.9355 -3.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1116 -1.2293 -4.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9171 -1.3084 -6.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0978 -1.9863 -6.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8207 1.3368 -2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1N)N
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9728 0.0658 0.0702 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.0535 1.2964 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4816 1.2902 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1668 0.1072 0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6479 2.5076 0.1173 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3192 2.5261 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5812 4.6283 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1868 0.1087 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6581 -0.7768 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1559 1.6232 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C
+ OpenBabel08191913493D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0496 0.0261 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5430 0.2974 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0329 1.6072 1.7775 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0777 2.6631 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0431 2.3934 2.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9111 3.3955 3.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6705 4.7012 2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3860 5.9566 3.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7108 6.9986 2.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5227 6.4451 1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5503 4.9739 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1767 8.2934 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3368 8.5593 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0173 7.5163 3.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5441 6.2242 3.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7593 3.1793 3.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5729 6.6223 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6500 9.0853 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7127 9.5595 3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9154 7.7286 4.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0593 5.4372 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@@H]1CO[C@H](O1)[C@@H](I)C
+ OpenBabel08191913493D
+
+ 21 21 0 0 1 0 0 0 0 0999 V2000
+ 0.9235 -0.0576 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9627 -1.0152 -3.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7630 -2.4170 -3.0759 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.0103 -3.1646 -4.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -2.1364 -4.1718 -4.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6198 -1.2577 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4405 -2.8017 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2637 -2.4709 -5.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0381 -3.6587 -3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2809 -4.7003 -5.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 -4.8655 -3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9185 0.0431 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7455 -2.1429 -3.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8665 -0.9989 -4.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3433 -1.2240 -5.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6761 -2.4858 -5.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5604 -3.5311 -5.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1135 -3.3959 -3.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6534 2.0629 -5.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5619 -0.9510 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0404 -2.6604 -6.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8378 -4.5058 -5.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0395 -4.2525 -3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0519 1.5928 -5.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6865 1.8634 -5.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4847 3.1194 -5.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C2OC2C2c3c1c(O)ccc3C1c3c2ccc(c3C(=O)C2C1O2)O
+ OpenBabel08191913493D
+
+ 38 44 0 0 0 0 0 0 0 0999 V2000
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+ -2.1214 3.3076 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1777 3.0524 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6849 2.7304 3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8682 2.3476 3.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5876 2.9254 4.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3106 4.3080 4.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9057 2.5238 5.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCOC(=O)C(=C)C
+ OpenBabel08191913493D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9314 0.0568 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4248 -0.2461 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1099 -6.8459 -3.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5748 -0.6905 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4519 -3.4195 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4519 -1.7117 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6719 -2.9751 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2452 -2.2278 -3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2468 -7.8064 -3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1618 -6.6597 -3.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7114 -5.4486 -4.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7114 -5.9827 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4349 -7.1322 -3.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1
+ OpenBabel08191913493D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9193 -0.0536 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9193 -4.5860 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0373 -3.3597 3.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2472 -1.1286 4.9081 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6579 -1.6614 6.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9320 -2.4688 5.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1434 -1.8091 5.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2718 -2.6536 5.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2397 -3.9687 5.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0062 -4.5549 5.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8621 -3.7942 5.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5626 0.5861 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2184 -3.7897 4.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0478 -5.2350 2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1122 -2.2950 6.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8403 -0.8609 6.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2191 -0.7565 5.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2169 -2.1947 6.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1311 -4.5445 5.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9308 -5.6215 5.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9060 -4.2742 5.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O
+ OpenBabel08191913493D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 2.2654 0.0896 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)Br
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -4.1290 0.0530 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7620 -0.0220 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0340 1.1840 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6520 1.1940 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0220 -0.0060 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6290 -1.2030 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0430 -1.2490 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9410 0.0060 -0.0050 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5896 0.9628 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6868 -0.8010 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5628 2.1139 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1155 2.1191 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0674 -2.1137 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5599 -2.1859 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O
+ OpenBabel08191913493D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2
+ OpenBabel08191913493D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0710 0.0481 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5644 0.5441 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1347 0.0569 -3.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1314 1.4333 -3.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc2c(c3c1cccc3)ccc1c2cccc1
+ OpenBabel08191913493D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9980 -0.0742 -0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2630 -1.2825 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
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+
+$$$$
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+M END
+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
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+
+$$$$
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+ 25 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1c(N)nc2c1cc(cn2)c1ccccc1
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0734 -0.0678 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5834 1.3050 0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8361 1.6855 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7600 3.7568 1.1122 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7109 3.5640 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0680 -0.3693 3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2042 -0.2812 4.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2216 -0.7219 3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2531 0.3822 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3267 1.7545 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2
+ OpenBabel08191913493D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0100 0.0154 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3753 2.6315 2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1262 1.8602 3.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3149 0.4202 3.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7949 -0.3292 4.4349 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2544 2.2726 7.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7523 1.4840 8.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9466 0.0446 7.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6297 -0.5747 6.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8207 -1.9485 6.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1189 -1.2036 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2964 3.4734 4.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1199 3.3229 7.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9996 1.9350 9.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5796 -2.4238 5.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4678 -3.7450 7.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0183 -2.6754 9.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6972 -0.2750 9.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNCCCC(=O)O
+ OpenBabel08191913493D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0007 -0.0993 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9593 0.5658 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4660 1.3108 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9593 2.7435 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4660 3.4312 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1967 4.4669 -1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3160 1.0499 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -0.4427 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5360 1.3108 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1093 0.8267 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 3.2679 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1107 2.7435 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4563 3.3688 -3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C\c1ccccc1
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(Cl)(Cl)Cl
+ OpenBabel08191913493D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 1.0603 -0.0476 0.0640 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8403 -0.0476 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4337 -0.6939 -1.4848 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC/C=C/c1ccccc1
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCO1
+ OpenBabel08191913493D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ -1.8980 0.0790 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6980 0.1040 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2150 1.2620 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5890 0.6940 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4220 -0.7750 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 -1.0440 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1658 1.7217 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0428 2.0213 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3739 1.1687 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8463 0.8281 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7256 -1.0007 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1C)c1ccccc1cc2
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9521 0.0635 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4455 -1.2030 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3866 -1.1947 -1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0306 -5.9691 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2950 -6.8697 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1574 -4.7767 -3.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C
+ OpenBabel08191913493D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9321 0.0602 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4588 -1.1250 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9655 -1.1822 -2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0955 -0.0935 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7576 1.2001 -3.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6112 -4.7215 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cn(CC(CN=N#N)O)c(=O)nc1OC
+ OpenBabel08191913493D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0751 0.0355 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5685 -0.4549 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2762 -5.8540 2.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0963 -1.4262 3.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3999 -1.8938 4.8885 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0371 1.8107 1.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4976 -3.9741 2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4202 -4.1691 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5789 -4.7611 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0545 -3.1585 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2946 1.8271 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)NC
+ OpenBabel08191913493D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9633 -0.0925 0.0096 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3333 -0.0925 0.0096 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.3083 -1.6630 1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0633 -0.8642 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5668 -2.6954 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=CCC1CCCC1=O)C
+ OpenBabel08191913493D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0810 -0.0540 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2078 -0.8326 -1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7144 -0.6542 -3.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2078 -1.7965 -4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3209 -4.0430 -3.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2714 -4.0061 -4.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8608 -4.2016 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9314 -4.6606 -5.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0055 1.4334 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc2c(c1F)cccn2
+ OpenBabel08191913493D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9490 -0.0561 -0.0652 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2790 -0.0561 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9158 1.0962 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2429 1.1560 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9596 -0.0342 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2373 -1.2431 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2287 -2.3486 0.0422 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9625 -2.4281 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3270 -0.0605 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3513 2.0042 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ -2.8820 0.0360 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4530 -0.0090 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7360 1.1860 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7520 -1.2050 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3634 0.9345 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4199 -0.8304 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2693 2.1136 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3299 3.3946 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2953 -2.1267 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8984 -4.9752 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2593 -0.8176 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 21 1 0 0 0 0
+ 15 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C
+ OpenBabel08191913493D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0804 0.0582 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5737 -1.0013 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9463 -1.0013 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0127 -2.2013 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0317 0.2203 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6332 0.1928 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0588 -1.0866 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7237 -0.1572 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3496 -3.9259 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4619 -3.3161 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0926 -3.1167 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5413 -3.1315 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5682 1.1459 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0884 1.1137 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5128 -1.9773 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2
+ OpenBabel08191913493D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0063 0.0883 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4997 -0.2242 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0775 2.2269 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3460 0.5235 -3.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7613 1.5732 -4.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1656 1.3111 -5.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1662 0.0138 -6.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7630 -1.0353 -5.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3477 -0.7941 -4.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5152 -1.6137 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9119 -2.5947 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3415 -2.3013 0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9195 -3.8497 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3409 -4.9108 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4908 -4.1399 -2.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6497 -0.6543 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0763 0.0883 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7250 2.8266 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9175 2.6175 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4197 2.2436 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7641 2.5778 -4.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4827 2.1160 -6.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4821 -0.1733 -7.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7684 -2.0335 -5.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3347 -1.3405 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6465 -3.0585 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6659 -4.7211 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6449 -7.0098 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9254 -7.4784 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1974 -5.6968 -4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 23 1 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 21 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O
+ OpenBabel08191913493D
+
+ 71 74 0 0 0 0 0 0 0 0999 V2000
+ 0.9137 0.0504 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1846 0.0504 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9446 -1.0182 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0537 -1.6925 -2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4370 -2.4996 -3.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4805 -1.6193 -4.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4755 1.1795 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1466 2.5263 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0791 1.8809 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0669 1.5191 -3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3903 -2.0562 -6.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8532 3.3176 -5.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5641 2.6497 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2221 -2.9035 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 31 2 0 0 0 0
+ 30 71 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCSCc1ccccc1
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0729 -0.0341 0.0594 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8529 -0.0341 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0128 -4.0789 2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5895 -1.4934 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1812 -1.1493 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0300 -2.1300 3.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2782 -4.4839 3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4155 -5.9351 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6604 -5.0085 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cc(C)cc(c1)C
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 0.5362 0.5018 1.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9929 -0.0461 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4666 0.5809 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6999 3.8886 2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6004 2.4190 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6771 3.1446 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0096 2.0802 4.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4520 0.0257 3.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7590 -0.0389 6.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8054 1.4032 6.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0448 -0.0543 5.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cnc2c(c1)c(N)ccc2
+ OpenBabel08191913493D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9278 -0.0216 -0.0657 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2578 -0.0216 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2975 1.1174 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3847 3.5798 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9357 4.4086 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8648 1.0122 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9019 -0.9902 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC
+ OpenBabel08191913493D
+
+ 58 61 0 0 0 0 0 0 0 0999 V2000
+ 1.0287 0.0707 0.0646 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8087 0.0707 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3154 1.2706 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CNCCO1
+ OpenBabel08191913493D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.7100 1.1590 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7170 1.2260 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4480 0.0270 -0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7690 -1.2020 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7223 1.2685 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1909 2.1011 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4929 0.0245 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7733 -1.2495 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2786 -2.0613 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1616 -2.0520 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913493D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9066 -1.1502 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.2471 1.1156 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3503 2.8624 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5972 4.3190 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0592 4.3589 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2641 2.8837 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1
+ OpenBabel08191913493D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+ -0.0467 -1.6006 -3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+S=C=Nc1cccc2c1cccc2
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0800 -0.0584 0.0134 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7000 -0.0584 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2986 -2.9683 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)Oc1cc2ccccc2c2c1cccc2
+ OpenBabel08191913493D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0816 -0.0544 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1185 -6.9464 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0283 -6.9616 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1029 -5.8959 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9634 -5.8767 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1432 -4.7159 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0815 -4.6805 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5849 -6.9195 -2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6388 -6.9740 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6027 -2.8169 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5738 -4.0140 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1561 -5.8750 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8169 -7.7568 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8800 -7.7985 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3562 -7.7679 -2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2270 -7.8659 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O
+ OpenBabel08191913493D
+
+ 36 39 0 0 1 0 0 0 0 0999 V2000
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+ -0.2984 -1.1858 -5.8523 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.8300 -2.3878 -5.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.8806 0.8269 -3.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3278 -4.3228 -5.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3773 -4.9749 -6.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0796 -4.3147 -7.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3316 -0.9889 -7.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4816 -0.2788 -6.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4324 -2.3622 -8.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1710 -2.0626 -4.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7389 1.5542 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7917 -4.8210 -4.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2
+ OpenBabel08191913493D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ -4.9680 -0.7000 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9710 0.6860 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8150 1.3960 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5810 0.7240 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5780 -0.7300 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2810 -0.7040 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9010 -1.2203 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8438 2.4590 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8330 -2.4711 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4006 -2.4378 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4119 2.4358 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1333 3.3343 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 -1.4470 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1850 -0.0710 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7497 -2.3550 0.0209 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5625 -1.9868 -1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5434 -1.9868 1.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4248 -4.0847 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8726 -4.8811 1.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6316 -6.1828 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7151 -4.6643 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5638 -6.8245 -2.2890 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9945 -6.7776 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 19 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(COc1ccc(cc1)NC(=O)C)CNC(C)C
+ OpenBabel08191913493D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
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+ 19 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C
+ OpenBabel08191913493D
+
+ 37 36 0 0 0 0 0 0 0 0999 V2000
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+ 17 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C
+ OpenBabel08191913493D
+
+ 83 87 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CO/C(=C\C(=O)O)/C(=O)C(=C)C
+ OpenBabel08191913493D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0771 -0.0117 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6038 -1.1918 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4402 -3.7287 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2905 -3.6449 1.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8074 -5.0920 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5895 -5.1816 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3007 -6.3552 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7205 0.8455 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7205 0.0204 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8480 -6.1413 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6574 -6.3873 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7693 -6.3552 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6574 -7.2124 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+O=C1CCc2c1c1c(cc2)ccc2c1cccc2
+ OpenBabel08191913493D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ 0.6463 2.3969 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5717 2.9694 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7935 4.3270 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7988 -1.0787 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOCCCC
+ OpenBabel08191913493D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.8488 2.8034 -0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1722 -0.4232 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1722 0.9255 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNC(=N)N([N+](=O)[O-])N=O
+ OpenBabel08191913493D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0302 0.0664 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8603 -1.6169 1.0747 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.5464 -1.3366 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 7 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ccc2c(c1C)nc(cn2)c1ccccc1
+ OpenBabel08191913493D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0367 0.0526 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5467 0.2008 -1.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2984 -0.8440 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3148 -1.3295 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
+ OpenBabel08191913493D
+
+ 65 64 0 0 0 0 0 0 0 0999 V2000
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+ 1.0056 -1.0571 -6.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0106 -2.3470 -5.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4278 -3.2199 -5.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0350 -1.5514 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0958 -2.4826 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4800 -2.3500 -3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 65 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1cnc2c1c(=O)n(C)c(=O)n2C
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ -3.2580 -1.1580 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2870 -0.0710 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5250 1.2640 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3930 1.9840 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4180 1.0550 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9150 -0.2190 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0860 -1.3810 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4500 -2.5460 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2240 -2.1620 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8190 0.2420 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0220 0.4190 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9360 1.2960 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4500 2.6670 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1190 -1.8064 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1190 -1.7117 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2483 -0.7532 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5046 1.6944 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8499 -2.1135 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8285 -2.0989 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6876 -3.0878 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0688 2.8203 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0259 2.8275 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6309 3.3551 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 12 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 14 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1
+ OpenBabel08191913493D
+
+ 39 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0676 -0.0362 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5776 1.3117 0.3866 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0676 1.7065 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5610 0.7209 2.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0676 -0.6728 2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2115 -0.8840 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9319 0.1740 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0461 0.0456 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0620 0.5343 1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5387 -1.2881 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6929 -1.4535 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1187 -2.7089 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4072 -3.8386 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2461 -3.6916 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8138 -2.4194 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5982 -2.1959 1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7098 -3.0425 2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3252 -1.7451 2.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0634 -4.1372 3.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2290 -3.9022 3.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2330 -4.6019 1.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7110 -0.3235 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7110 -0.7300 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1376 -0.0362 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1376 1.7065 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7110 2.6876 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9176 1.0083 3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 0.7209 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2596 0.7685 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8737 0.5763 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1191 -0.0484 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2433 -0.5978 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0040 -2.8315 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7542 -4.8169 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6969 -4.5523 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5545 -1.5742 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9240 -3.3193 3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6779 -4.8376 4.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)C
+ OpenBabel08191913493D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0552 -0.0303 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5485 -1.2322 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2336 -1.0497 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9157 -2.6380 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6985 0.8686 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6985 -0.0830 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1252 -0.0303 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5903 -1.8957 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4921 -0.0600 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5531 -2.8030 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9797 -2.7503 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4729 -3.3502 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C
+ OpenBabel08191913493D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9245 -0.0403 -0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1028 3.4676 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1300 1.0651 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9100 -0.9959 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2005 3.2345 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3564 3.9037 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2180 2.2008 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1166 6.4181 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6088 5.7171 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4375 4.8946 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc(cc1)Cl
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9381 -0.0540 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2090 -0.0540 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9690 -0.0661 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5755 -0.9286 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2560 -0.9253 3.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3135 -0.0477 3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7476 0.7917 2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0496 0.7827 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1455 -0.0400 5.2993 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7440 -0.0455 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7509 -1.5936 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9673 -1.5895 4.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5955 1.4292 2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3502 1.4352 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0780 -0.0123 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5713 1.4098 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0779 1.9681 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5713 1.1043 -2.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1594 1.6142 -3.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9143 -0.2725 -2.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4410 -1.0796 -3.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0790 -1.0796 -3.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7585 0.1269 -3.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1375 0.0175 -3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8246 -1.1097 -3.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0951 -2.2657 -3.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7304 -2.2362 -3.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2945 -1.1209 -3.4869 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.9158 -0.0643 -3.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9702 -2.3121 -3.5260 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -0.4987 1.4098 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9280 2.0179 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7213 2.9693 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1479 1.9681 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7977 -0.6865 -4.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7977 -2.0807 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2836 1.0572 -3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6601 0.9102 -3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5943 -3.2070 -3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1875 -3.1534 -3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 16 1 0 0 0 0
+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C(Br)C)NC(C)(C)C
+ OpenBabel08191913493D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0727 -0.0574 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3436 -0.0574 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1036 -0.2359 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2304 1.3355 -1.5864 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9775 -1.4765 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0786 0.1153 1.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3436 0.2880 2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7108 -0.8335 3.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8492 0.2503 2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4083 -0.3462 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7628 -0.8070 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1758 1.7514 4.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7628 1.6522 3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C
+ OpenBabel08191913493D
+
+ 72 77 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2
+ OpenBabel08191913493D
+
+ 42 47 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1
+ OpenBabel08191913493D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3
+ OpenBabel08191913493D
+
+ 35 40 0 0 0 0 0 0 0 0999 V2000
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+ -0.9523 -1.5257 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9495 -3.8838 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNC(=O)c1[nH]c2c(c1N)cccc2
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ -1.8304 0.8361 -4.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC
+ OpenBabel08191913493D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
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+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
+ OpenBabel08191913493D
+
+ 47 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9764 -0.0856 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC
+ OpenBabel08191913493D
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 25 1 27 -1 28 1 30 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C
+ OpenBabel08191913493D
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
+ 0.9439 -0.0180 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0812 -5.4980 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3015 -4.8073 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2303 -1.2401 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1618 -2.8442 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3622 -2.4645 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC
+ OpenBabel08191913493D
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 1.0151 -0.0912 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5084 1.1768 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC
+ OpenBabel08191913493D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ -0.9326 -0.3940 -5.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1109 -2.6063 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2568 -1.0655 -4.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5071 -1.8093 -6.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7993 -2.6321 -5.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913493D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 2.7050 1.5340 -0.0290 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2000 0.7160 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1890 0.7180 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6970 1.5430 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1870 -0.6740 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0010 -1.3610 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6580 -1.5640 -0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 2.5011 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)[nH]c1c2cccc1
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.8128 1.4521 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 1 16 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 19 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 20 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 2 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 22 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
+ OpenBabel08191913493D
+
+ 43 45 0 0 1 0 0 0 0 0999 V2000
+ -0.5015 -2.2235 -4.5670 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4084 -1.1658 -5.0356 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.7844 -1.3699 -4.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9260 -2.1601 -3.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2703 -2.4567 -2.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3163 -1.7917 -3.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0968 -0.9754 -4.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8237 -0.7395 -4.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8638 0.1904 -4.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5784 1.0598 -5.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6673 0.4963 -3.1933 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0431 -0.5014 -2.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6659 -1.8239 -2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6378 -2.1516 -3.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7096 -2.5975 -1.9980 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1017 -1.4103 -1.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.4079 -1.6462 0.4363 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3569 -3.4883 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0526 -3.7311 -1.1379 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.5483 -5.0253 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4295 -5.1159 -3.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3423 -6.1687 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1478 -4.1213 1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1053 -3.9448 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4301 -2.1845 -3.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8669 -3.1336 -4.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4833 -1.2068 -6.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0943 -2.5140 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4520 -3.2768 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2834 -1.8866 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9284 -0.5136 -4.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6684 -0.0414 -5.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3018 1.4064 -2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5781 0.1892 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9257 -1.1114 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 -3.8131 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1037 -7.0452 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1261 -5.1865 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7108 -3.8412 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1613 -3.7803 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5626 -3.6631 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1473 -5.0084 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6272 -3.4819 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 27 1 6 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
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+ 4 28 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 8 32 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
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+ 12 16 1 0 0 0 0
+ 12 34 1 1 0 0 0
+ 12 11 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 19 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 35 1 6 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 19 36 1 1 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3
+ OpenBabel08191913493D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0441 -0.0517 0.0734 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4141 -0.0517 0.0734 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0271 -0.9037 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1491 0.9698 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8175 1.3377 2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4608 2.3726 2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4631 3.0698 2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8021 2.6984 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1239 1.6326 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8476 3.4207 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5026 4.4459 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1843 4.8640 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1738 4.1867 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8635 4.5791 4.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5539 5.6474 4.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2433 6.0500 5.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8873 7.0729 6.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9361 7.8056 5.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2782 7.4370 4.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5627 6.3194 3.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8704 5.9267 2.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2810 8.1338 3.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9224 9.1679 4.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5925 9.5293 5.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6122 8.8690 6.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0500 0.8048 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1978 2.6479 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3696 1.3393 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0979 3.1331 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2663 4.9605 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1002 4.0663 4.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4782 5.5299 6.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6262 7.3501 7.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6337 6.4394 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5467 7.8604 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6877 9.7053 3.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1136 10.3357 6.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3613 9.1622 7.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 16 17 2 0 0 0 0
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+ 25 38 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)C1CO1
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0805 -0.0126 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 1.3886 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2083 1.6095 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9410 2.5428 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0557 3.4799 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6180 3.9944 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7238 -0.6891 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7238 -0.3225 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1505 -0.0126 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5650 2.5959 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4668 0.7970 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7341 1.9419 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0011 3.7885 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5035 3.3391 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 4 12 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F
+ OpenBabel08191913493D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9352 -0.0620 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4286 -0.2327 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9185 0.8764 2.2096 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6039 0.6960 3.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9038 1.7838 4.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6804 1.5538 5.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9544 2.5342 6.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0998 0.2434 5.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4977 3.0629 3.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7619 4.0411 4.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7930 3.2726 2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4965 2.1667 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2136 2.3748 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6146 3.6568 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3593 3.8815 -0.9431 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6478 3.2730 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6991 4.3273 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2648 5.1871 -2.6916 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9762 5.7957 -2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9250 4.7413 -2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3146 4.7454 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3711 4.5637 2.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7087 5.9682 0.7994 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5786 0.8655 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5786 -0.8693 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0052 -0.0620 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6414 -0.2327 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7852 -1.1603 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9200 -0.2875 3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6108 0.0921 6.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5110 2.6843 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9798 2.6646 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8394 4.9283 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6178 3.8470 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1600 4.6286 -3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1130 6.3843 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6442 6.4041 -3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0105 5.2256 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7755 4.1429 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5919 5.4012 2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 23 1 0 0 0 0
+ 22 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c1c1ccccc1cc2
+ OpenBabel08191913493D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 0.4930 -2.5420 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4080 -0.4100 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2420 0.9600 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9760 1.5310 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4340 0.9650 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2770 -0.2230 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6890 -0.2550 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4540 -1.4390 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8100 -1.3850 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4780 -0.1530 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7830 1.0210 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3620 1.0080 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5930 2.2000 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2330 2.1980 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4328 -2.3266 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3945 -0.8188 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1043 1.5935 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8511 2.5928 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9626 -2.3831 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3793 -2.2852 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5452 -0.1393 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3013 1.9436 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1025 3.1401 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3128 3.1161 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 27 1 0 0 0 0
+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@]12CC[C@H](CC1)C(O2)(C)C
+ OpenBabel08191913493D
+
+ 29 30 0 0 1 0 0 0 0 0999 V2000
+ 0.9861 -0.0370 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4795 -1.2607 0.6539 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.6151 -0.9639 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9443 -2.2397 2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0693 -3.3872 1.9499 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.4049 -3.0328 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7350 -1.7568 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3400 -3.6133 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0099 -2.3373 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5280 -4.7539 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8051 -3.9646 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6295 0.8484 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4928 -0.6169 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2725 -0.2109 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7553 -2.0817 3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9755 -2.4877 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2993 -4.2794 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4165 -3.1619 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9944 -4.1221 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0358 -4.8569 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(C(=S)SSC(=S)N(CC)CC)CC
+ OpenBabel08191913493D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0728 0.0508 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5662 -0.4737 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0562 0.3898 2.3717 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1009 1.0858 3.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6409 2.0373 4.4404 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 0.8798 2.9870 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7286 2.0128 4.4096 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5082 1.8067 4.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0481 0.8552 2.9562 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4634 2.5028 5.0249 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9734 3.3662 6.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4801 4.7834 5.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9087 2.3354 4.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2759 2.8097 3.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1305 -0.7949 2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7162 1.0484 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7162 -0.5777 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1428 0.0508 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5038 -0.4737 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9228 -1.4713 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3301 2.9971 7.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9034 3.3662 6.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5501 4.7834 5.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1234 5.4119 6.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1234 5.1526 4.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1671 1.3025 4.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4437 2.9127 5.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7409 2.2324 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3278 2.6879 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0174 3.8426 3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9442 0.9722 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6677 1.2156 3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9642 -1.4534 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1825 -0.6731 3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6876 -1.2100 3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F
+ OpenBabel08191913493D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9133 -0.0231 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4233 1.1833 0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4040 1.9556 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7201 1.6113 -1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9743 3.2252 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0663 0.0350 0.0661 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0263 0.0350 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2636 -0.2160 2.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1658 1.9274 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2125 4.6280 2.2130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -3.4641 -2.2432 6.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8474 -2.6513 5.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0026 -3.4617 5.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3271 0.7947 5.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1843 -1.4689 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7074 -0.4538 6.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5172 -1.3042 9.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0377 -2.5406 7.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2827 -3.7602 4.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1[nH]cnc2-c1ncn2)C
+ OpenBabel08191913493D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0322 -0.0065 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4743 -1.0261 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8841 -2.8422 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C(C(F)(F)F)(F)F)Cl
+ OpenBabel08191913493D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9239 -0.0643 0.0088 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7039 -0.0643 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7039 0.1431 -2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1473 1.3926 -2.3599 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1473 -0.3910 -3.5992 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1
+ OpenBabel08191913493D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2c1nc1cccc(c1n2)N
+ OpenBabel08191913493D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0194 0.0739 -0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2844 -1.1204 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0458 -2.8452 2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0495 -3.3736 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5457 -2.7848 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8507 -1.6134 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2927 -1.0343 -1.4121 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3623 -1.5238 -2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8839 -0.9169 -3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0059 -1.4756 -3.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6350 -2.5864 -3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1954 -3.1863 -2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0587 -2.6942 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6181 -3.2732 -0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9086 -4.3579 -1.6249 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5094 0.9025 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5731 -1.3579 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4100 -3.2919 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5334 -4.2315 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4081 -0.0612 -3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3961 -1.0440 -4.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4994 -2.9838 -3.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7303 -4.7170 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5819 -4.8119 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(C(=O)NCc1cnc(nc1N)C)N=O
+ OpenBabel08191913493D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9789 0.0977 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7589 0.0977 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2655 0.3982 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7756 1.7170 -1.8260 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6660 1.2058 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4686 -0.8020 -3.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5925 -1.0946 -5.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1155 -0.8622 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2382 -1.3135 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.1191 -0.3259 -6.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913493D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0306 0.0767 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5240 -0.7959 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2686 -5.8026 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4548 -4.3127 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1482 -6.2943 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1
+ OpenBabel08191913493D
+
+ 22 24 0 0 1 0 0 0 0 0999 V2000
+ 1.9390 -0.1530 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1260 -1.1380 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4580 1.3890 0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.6460 0.9390 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0540 -0.3370 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2110 -1.3270 -0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.7129 2.7413 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1214 1.3451 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3082 1.6225 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9952 -0.6473 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4727 -2.3483 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8467 3.7850 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6242 3.7617 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCOCCOCCOC
+ OpenBabel08191913493D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9524 -0.0664 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4791 -1.0574 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5809 -2.9408 -2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5958 0.8944 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5958 -3.0791 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6242 -2.6366 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8024 -0.1565 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8024 0.3761 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4309 0.5902 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4309 -0.5848 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0042 -2.6366 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4309 -3.3833 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2242 -3.9016 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6509 -2.9408 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6509 -0.6748 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2242 -0.4607 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2242 0.0719 -3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O
+ OpenBabel08191913493D
+
+160168 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C(CSCCCl)N
+ OpenBabel08191913493D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)N=Nc1ccccc1
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccccc1Cl
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -0.4670 -2.1270 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCOP(=O)(OCCCl)OCCCl
+ OpenBabel08191913493D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+ -2.1652 -3.8158 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9452 -5.5412 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H]1[C@H]2[C@]3([C@@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O
+ OpenBabel08191913493D
+
+ 47 51 0 0 1 0 0 0 0 0999 V2000
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+ -2.9057 -2.1880 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1097 -4.5702 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC
+ OpenBabel08191913493D
+
+ 73 77 0 0 0 0 0 0 0 0999 V2000
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+ 35 73 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)c1ccccc1o2
+ OpenBabel08191913493D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2
+ OpenBabel08191913493D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCOc1ccc(cc1)C(=O)O
+ OpenBabel08191913493D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
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+ 18 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCl
+ OpenBabel08191913493D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9310 -0.0509 0.0514 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1
+ OpenBabel08191913493D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CCc1cn(c2c1cccc2)N=O
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC(=O)C)C
+ OpenBabel08191913493D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)COc1ccc(cc1)Cl
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC
+ OpenBabel08191913493D
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
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+ 29 50 1 0 0 0 0
+ 29 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)c1ccc(cc1)C(=O)Cl
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0614 -0.0688 0.0387 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8414 -0.0688 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4769 -0.9210 0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6014 0.9506 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6268 0.6121 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3116 1.7261 -2.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8451 2.9615 -2.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7874 3.2159 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1489 2.1965 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4514 4.0427 -3.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4344 3.7685 -3.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7845 5.6927 -3.0571 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8781 -0.3999 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2745 1.5556 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4521 4.2232 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2790 2.4085 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCC(=O)OCC=C
+ OpenBabel08191913493D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9372 -0.0488 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4306 1.2026 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0894 2.4123 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5961 3.6636 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0894 4.8941 -1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5961 4.8733 -2.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1161 4.8733 -2.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7516 5.8184 -3.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2461 3.8174 -2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7528 5.0687 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5349 5.9545 -2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0072 2.4331 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4461 2.3976 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4461 1.5460 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6661 3.6636 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2394 3.6783 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4461 5.7750 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0194 4.8941 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2395 5.7395 -3.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2394 3.9924 -3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6028 3.8027 -3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6028 2.9511 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4943 5.2529 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8916 6.8354 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7934 5.7703 -3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 35 1 0 0 0 0
+ 14 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl
+ OpenBabel08191913493D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cccc(c1N)O
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ -1.3043 0.0307 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9954 -0.7479 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3694 -0.8003 -2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0678 -0.0192 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3972 0.7883 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9997 0.8141 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3570 1.6975 0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0174 1.6026 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9257 -0.0537 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4428 -1.3386 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8814 -1.4260 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1375 -0.0437 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9094 2.3078 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3382 1.7281 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4741 2.1684 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC1c2cc3ccccc3c3c2c2c1cccc2cc3
+ OpenBabel08191913493D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
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+ 2.8013 0.0349 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4233 -0.7150 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2008 -1.8005 2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7909 -3.0784 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1580 0.6937 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7653 0.2786 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1325 -1.6311 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3960 -3.9056 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2
+ OpenBabel08191913493D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
+ 1.0986 -0.0129 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4123 -6.2261 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3313 -5.1867 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8756 -3.8760 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5982 -5.8280 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8806 -5.3703 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8743 -6.3015 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6141 -7.6754 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3693 -8.1588 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3671 -7.2166 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0415 -7.4275 -0.9509 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7419 0.4902 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0860 -4.3226 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8599 -5.9690 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4047 -8.3688 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1800 -9.2088 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6089 -8.3369 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2cccn1
+ OpenBabel08191913493D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ -3.5680 0.2500 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9330 1.4790 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5650 1.5570 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7690 0.3950 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4210 -0.8590 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8280 -0.8980 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6400 -2.0610 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7050 -2.0280 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6780 0.4300 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8200 1.5790 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4510 0.3020 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6367 0.1987 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5147 2.3764 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0933 2.5174 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3270 -1.8445 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1389 -3.0076 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9403 2.5510 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3928 2.4822 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC
+ OpenBabel08191913493D
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ -0.3441 2.2969 -9.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6158 1.5065 -8.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6196 0.6367 -8.4118 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8476 -0.0919 -7.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9950 0.0666 -6.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1287 -1.7636 -6.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6362 -2.8313 -4.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9386 -2.4629 -6.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5364 -1.1534 -8.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0518 1.2300 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1682 -0.0525 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O
+ OpenBabel08191913493D
+
+ 32 31 0 0 1 0 0 0 0 0999 V2000
+ 1.0305 1.2206 -2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2295 0.4393 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 4 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl
+ OpenBabel08191913493D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0900 0.0367 0.0235 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5233 -0.4398 4.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8800 -3.2157 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8800 -0.8909 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2cccnc2c(c1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0828 -0.0152 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2392 0.9987 -6.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7261 -0.5912 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9373 1.0492 -7.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C
+ OpenBabel08191913493D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCN(c1ccccn1)Cc1cscc1)C
+ OpenBabel08191913493D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+> <Mutagenicity>
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+$$$$
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+> <Mutagenicity>
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+$$$$
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+> <Mutagenicity>
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+$$$$
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+ 60115 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCc2c(O1)cccc2
+ OpenBabel08191913493D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C/C=C\C#N
+ OpenBabel08191913493D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1ccc(cc1)C(=O)C1OC1c1ccccc1
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H](CI)O
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC
+ OpenBabel08191913493D
+
+ 66 66 0 0 1 0 0 0 0 0999 V2000
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+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N
+ OpenBabel08191913493D
+
+ 33 33 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913493D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+ -5.4717 -2.8571 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4171 2.1998 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3650 -0.0621 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8581 -1.9831 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)Oc1c(O2)cccc1
+ OpenBabel08191913493D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 3.5890 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6540 -0.6340 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1870 0.6760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2600 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.5030 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4970 -1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6490 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5920 0.7570 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3650 1.4120 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4931 1.3282 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6045 -1.1253 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5423 -2.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5972 -1.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4982 1.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3286 2.4814 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0146 -0.0924 -0.0355 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3846 -0.0924 -0.0355 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.0155 2.4797 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5925 3.1345 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4485 2.6682 2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7004 1.6822 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0127 3.2300 3.4167 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.4809 1.2536 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1169 3.9843 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 1 -1 2 1 10 1 12 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1ccc1c2cccc1
+ OpenBabel08191913493D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9738 0.0917 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0885 -2.4740 3.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3798 -1.1121 3.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1012 -0.2501 2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3962 1.1288 2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9412 1.6504 3.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9740 -0.5456 4.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8248 -0.7695 6.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0960 0.5943 6.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8127 1.3945 5.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2980 -3.1329 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1824 1.7729 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1488 2.6993 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0761 -2.3954 5.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0467 -1.3776 7.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5325 1.0217 7.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0240 2.4425 5.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3804 -6.7339 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2345 -7.3070 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2709 -2.0544 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5204 -1.8806 -3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3361 -9.6404 5.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O
+ OpenBabel08191913493D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+ -1.3923 -4.6919 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3923 -4.6919 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2106 -3.1106 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6010 -0.5782 3.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1
+ OpenBabel08191913493D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccccc1N
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ -1.9494 -2.1177 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9590 -0.0947 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8725 -2.8872 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9057 0.6308 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2735 0.8880 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8098 1.6181 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
+ OpenBabel08191913493D
+
+ 67 71 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1O)N
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C
+ OpenBabel08191913493D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1(C)C2CC3C(C1C2)(C)O3
+ OpenBabel08191913493D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1
+ OpenBabel08191913493D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc2c(c1)cccn2
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0457 0.0678 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5390 -1.1382 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1916 -0.9731 1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7364 -4.9283 -5.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8514 -4.0758 -5.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1708 -3.1582 -4.2533 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6890 0.9642 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5542 -3.3048 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5610 -1.4600 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0750 -5.4472 -3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5313 -5.6515 -5.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1C(=O)c1cccc(c1C2=O)O
+ OpenBabel08191913493D
+
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+ -1.1030 -3.2675 1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5567 -2.6897 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8804 -1.5962 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6208 -2.3418 -3.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2651 -2.9778 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1494 -2.5444 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7503 -3.2191 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4025 -4.2077 0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0293 -4.0786 -1.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5526 -1.2724 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3626 -3.1828 3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6169 -4.1065 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1859 0.0141 -3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1530 -0.7626 -4.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4760 -2.6738 -3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7683 -4.5440 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1CC(N(C1(C)C)O)(C)C
+ OpenBabel08191913493D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
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+ -1.8608 1.8195 -1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8222 2.8506 -2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2233 1.0137 -3.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8554 2.9907 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2597 0.7832 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2324 3.4894 -3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5451 3.4363 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9381 0.2616 -2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6434 1.6638 -3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8256 3.2912 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9327 2.5705 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2077 3.8420 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9307 0.0340 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2336 1.1248 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO
+ OpenBabel08191913493D
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
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+ 28 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCN(CCCCC)CCCCC
+ OpenBabel08191913493D
+
+ 49 48 0 0 0 0 0 0 0 0999 V2000
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+ 16 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)c2c(c1)OC1C2C2OC2O1
+ OpenBabel08191913493D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9751 -0.0820 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5018 1.2468 0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1nncc2c1nccc2
+ OpenBabel08191913493D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0329 -0.0944 -0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc(c1)C
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H](COc1cccc2c1cccc2)CNC(C)C
+ OpenBabel08191913493D
+
+ 40 41 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2
+ OpenBabel08191913493D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ 21 22 2 0 0 0 0
+ 21 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 2.5340 0.0070 0.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7890 -0.0040 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0890 1.1970 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2760 1.1930 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0050 -0.0090 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2890 -1.2340 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1200 -1.1950 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0030 -2.5190 -0.0260 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.3726 -3.5704 -0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3726 -2.5417 -0.0063 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.3520 0.0250 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6207 2.1254 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8025 2.1243 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6730 -2.1105 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8838 -0.8452 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8392 0.9209 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC
+ OpenBabel08191913493D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9351 -0.0699 -0.0302 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1ccc(cc1)CBr
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 2.9125 -0.0051 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl
+ OpenBabel08191913493D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 16 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F
+ OpenBabel08191913493D
+
+ 57 60 0 0 1 0 0 0 0 0999 V2000
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+ 27 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2
+ OpenBabel08191913493D
+
+ 63 67 0 0 0 0 0 0 0 0999 V2000
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+ 34 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1nncc2c1cncc2
+ OpenBabel08191913493D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Sc1ccccc1
+ OpenBabel08191913493D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccnc1
+ OpenBabel08191913493D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)SCc1ccc(cc1)Cl
+ OpenBabel08191913493D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C(=N/O)/C(=O)C
+ OpenBabel08191913493D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCBr
+ OpenBabel08191913493D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCN(CC)CC
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F
+ OpenBabel08191913493D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+ 23 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 29 2 0 0 0 0
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+ 26 48 1 0 0 0 0
+ 27 28 2 0 0 0 0
+ 27 30 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 49 1 0 0 0 0
+ 29 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0657 -0.0118 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5923 1.1414 0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9354 1.3536 1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2465 1.1639 2.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4459 0.5500 1.3516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5858 1.4642 3.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2094 1.2907 4.2643 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6499 1.9206 4.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3515 2.0804 4.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0071 1.8005 2.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6472 2.0064 2.4111 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8075 2.6532 5.3321 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0335 2.2389 5.9903 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1960 2.0949 6.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0921 2.6965 6.8742 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7090 -0.0025 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7090 -0.8901 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1357 -0.0118 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2
+ OpenBabel08191913493D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0501 0.0346 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3210 0.0346 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0810 0.5310 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4008 0.9752 -2.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1358 1.4551 -3.4102 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4561 2.5451 -4.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2773 1.2535 -4.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8808 0.9752 -2.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2454 0.5602 -1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1208 1.4715 -3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5247 1.0625 -4.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1856 1.4190 -5.8273 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3058 2.1912 -5.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0697 2.5744 -6.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7503 2.6296 -4.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0325 2.2700 -3.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6331 2.7950 -2.2426 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7231 3.4998 -2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8689 3.4394 -4.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9471 4.1068 -4.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8170 4.7839 -3.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6723 4.8324 -2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6697 4.2213 -1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1510 0.5310 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8964 3.0713 -5.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8977 3.4661 -4.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3187 1.0202 -4.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1763 0.5397 -5.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1354 1.0993 -6.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0706 2.2014 -6.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0915 3.6401 -7.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5848 2.1514 -7.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0815 4.0823 -5.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6410 5.2943 -4.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3891 5.3820 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5971 4.2882 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 22 35 1 0 0 0 0
+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(CBr)Br)Cl
+ OpenBabel08191913493D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9674 0.0912 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4608 0.9548 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9674 0.3962 -2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4607 -1.0260 -2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4993 -1.0260 -2.6646 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3141 1.5099 -3.9631 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3192 0.9548 -1.1687 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6108 -0.9100 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6108 0.4844 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0374 0.0912 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8174 1.9559 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0374 0.3962 -2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8174 -1.4192 -3.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8174 -1.6339 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 4 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0216 -0.0860 0.0462 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3916 -0.0860 0.0462 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0047 -1.1332 0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1266 1.1695 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2159 1.2273 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8733 2.4500 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0319 2.5363 -2.1146 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.6098 3.6066 -2.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4659 1.4208 -2.7812 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.4427 3.5641 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3609 3.5173 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7277 2.3009 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6770 2.2458 1.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9047 4.7228 1.0293 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.4799 5.7913 0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8368 4.6526 1.8846 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.0906 4.7611 -0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5402 0.3537 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1964 1.3830 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8688 4.7990 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 20 1 0 0 0 0
+M CHG 6 1 -1 2 1 7 1 9 -1 14 1 16 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1nc(nc(n1)N(C)C)N(C)C)C
+ OpenBabel08191913493D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0355 -0.0650 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5455 1.2746 0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2996 2.0220 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2979 1.2851 -1.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1477 2.0202 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1057 3.3692 -2.1137 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0309 3.9240 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1066 3.3170 -0.8037 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8349 5.3598 -1.8087 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8018 6.1029 -2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3280 6.0524 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2515 1.3033 -2.5881 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2376 2.0445 -3.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3692 -0.1548 -2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9006 1.8667 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6788 -0.3285 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6788 -0.7766 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1055 -0.0650 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2315 6.8916 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3028 6.5182 -3.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5748 5.4400 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2272 5.6020 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3047 7.0837 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2247 1.6829 -4.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2129 1.9041 -2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9929 3.0861 -3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4897 -0.6240 -2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4779 -0.4029 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2258 -0.4990 -2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5379 1.2412 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9646 1.9527 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4578 2.8373 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCCCC1
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ -1.4310 0.3240 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9870 -1.0590 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4230 -1.3740 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4220 -0.3270 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9930 1.0540 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4210 1.3820 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3902 0.5465 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4912 0.3338 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9939 -1.0731 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6604 -1.7931 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4220 -1.3744 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7137 -2.3305 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3862 -0.5519 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4659 -0.3395 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0086 1.0669 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6684 1.7828 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7030 2.3212 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4323 1.4285 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C(C(C1SCCN1N=O)O)O)O
+ OpenBabel08191913493D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ 1.1149 1.4928 1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6349 1.4928 1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1416 2.5698 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0022 4.6871 -0.1337 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7051 2.5678 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5182 3.2294 1.9465 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4618 1.2125 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7582 0.7346 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7849 2.3725 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3347 2.7018 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7749 2.6475 3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9749 3.4693 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C
+ OpenBabel08191913493D
+
+ 42 43 0 0 1 0 0 0 0 0999 V2000
+ 2.8463 -1.3378 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8867 -0.0411 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3805 -0.2706 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8547 0.7663 2.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3814 2.0183 1.7410 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1386 2.0183 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8023 1.0804 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1991 1.0809 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8593 2.0292 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1201 2.9117 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7837 2.9298 2.4858 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2900 1.1682 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9703 1.5298 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9341 2.7309 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9031 3.4837 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4890 -2.1191 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6895 -0.2701 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2513 0.3594 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7411 0.3758 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9283 2.0729 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5313 4.0714 2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5313 2.9659 3.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1
+ OpenBabel08191913493D
+
+ 36 41 0 0 0 0 0 0 0 0999 V2000
+ -4.4130 -1.0220 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4630 -2.0140 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 -1.6910 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7230 -0.3730 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2840 -0.0090 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6320 -0.9530 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9380 -0.6880 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 0.6530 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3970 1.7200 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0620 1.3470 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0110 2.3880 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2340 2.0360 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6700 0.6190 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0100 0.2960 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5042 3.6429 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7610 0.9290 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6540 -0.0990 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2140 -1.4210 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8880 -1.7220 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2634 -6.2828 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7046 -4.9145 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7387 -3.8519 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1799 -2.4836 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4530 -1.2725 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7736 -3.0246 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3929 -2.4518 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2949 2.4378 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0343 2.7016 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7410 1.0566 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1081 1.9390 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7028 0.1117 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)N=NN(C)C
+ OpenBabel08191913493D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9012 1.1160 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3209 1.1197 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0589 -0.1515 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0524 2.3946 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6925 -0.2070 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6558 -0.2062 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3658 -0.9666 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8109 2.9546 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7742 2.9554 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1047 2.2018 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C
+ OpenBabel08191913493D
+
+ 43 43 0 0 1 0 0 0 0 0999 V2000
+ 1.0876 -0.0206 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1126 0.9089 -0.7674 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.5860 2.1494 -0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2429 2.5590 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5123 1.8153 1.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7496 3.8868 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9262 4.8191 2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4390 6.0607 2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7841 6.3618 2.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6040 5.4189 1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1024 4.1715 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9065 3.2624 0.7678 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6193 0.7118 -2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1126 -0.6160 -2.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6193 -1.7467 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4014 -2.7246 -2.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9081 -3.8554 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7686 -2.6865 -3.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6193 -0.2218 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5526 -0.7518 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8009 6.7859 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2626 1.5078 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9781 -3.8554 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3036 -1.7842 -4.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8769 -2.7189 -4.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2626 -1.1565 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2626 -0.0830 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6893 -0.2218 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 41 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 20 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 3.6310 1.3740 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7120 0.4020 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0870 -0.9770 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1170 -1.9380 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8010 -1.6510 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4030 -0.2590 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3610 0.7340 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9250 2.0970 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3700 2.4070 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3690 1.4330 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9680 0.0680 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9620 -0.9630 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5620 -2.3530 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2120 -2.6420 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3290 -0.5970 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7120 0.7090 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7610 1.7010 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3563 -1.6477 0.0542 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.5442 -1.3444 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9863 -2.9659 0.1037 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.6037 1.1423 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4150 -2.9647 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6521 2.8812 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6535 3.4377 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2904 -3.1350 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0842 -3.6681 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7513 0.9623 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0846 2.7195 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(Cc1cccc(c1)C#N)C
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9017 0.0010 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1279 0.0010 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8379 0.4941 1.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1029 1.0045 2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4701 0.1871 3.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2242 -1.2017 3.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4330 -1.9234 4.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8114 -1.2975 5.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0236 0.0760 5.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8669 0.8044 4.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3075 0.7579 7.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4801 1.3233 8.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3079 0.4941 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3614 2.0298 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0509 0.9261 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8999 -1.6821 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2916 -2.9840 4.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9445 -1.8751 6.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0582 1.8572 4.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6645 -0.5085 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6645 1.0922 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6645 0.8985 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 13 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1nccs1
+ OpenBabel08191913493D
+
+ 8 8 0 0 0 0 0 0 0 0999 V2000
+ 0.1830 -1.1680 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3580 -0.6080 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2850 0.7750 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0020 1.2570 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1440 -0.0580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0487 -2.2295 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1482 1.4071 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2599 2.2944 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 1 6 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4
+ OpenBabel08191913493D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9366 0.0456 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4299 -0.3402 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5031 -1.6609 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7454 -1.2269 5.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9016 1.0135 4.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3940 0.3281 3.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0084 0.6605 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3141 -1.0156 3.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1669 2.2789 5.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6203 2.7242 6.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8796 4.0944 6.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3449 4.5439 7.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5567 3.6568 8.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3053 2.2999 8.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8434 1.8324 7.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5813 0.4448 7.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5799 1.0228 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5799 -0.6600 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0066 0.0456 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8459 -2.3951 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4615 -4.1591 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2520 -4.5631 5.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0062 -2.7929 6.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0468 1.6782 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0124 2.9882 4.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7164 4.7852 5.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5436 5.5857 7.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9157 4.0170 9.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4718 1.6192 9.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7424 -0.2625 7.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccncc1
+ OpenBabel08191913493D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ -2.1280 -0.0030 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4020 0.0290 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3140 1.2150 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6960 1.1220 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3680 -0.0310 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6410 -1.1500 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2710 -1.1720 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1803 2.1639 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2599 2.0313 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1590 -2.0863 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2625 -2.0995 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 6 10 1 0 0 0 0
+ 7 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](COC[C@H](O)C)O
+ OpenBabel08191913493D
+
+ 23 22 0 0 1 0 0 0 0 0999 V2000
+ 4.7620 1.3239 2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7507 1.0979 1.4710 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0624 1.3495 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6545 0.5273 -0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0369 0.8343 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2036 2.2947 -1.3490 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.7447 2.3784 -2.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1446 2.9746 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2223 -0.2408 1.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9203 0.5938 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7657 1.2325 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9002 2.3037 3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5760 1.7704 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0208 1.1182 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1796 2.3779 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5151 0.6566 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4831 0.2148 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2509 2.7811 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2953 2.7769 -3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2620 4.0026 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7369 2.9115 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0974 2.4881 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4511 -0.8693 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3
+ OpenBabel08191913493D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9957 -0.0998 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4891 -1.4892 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2416 -2.1257 0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8442 -2.0967 -1.6467 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6893 -1.3604 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8273 -0.7164 -2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6270 0.0612 -2.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2921 0.2130 -4.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9549 0.9382 -5.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2176 0.7493 -6.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9893 -0.0915 -6.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1500 -0.4280 -4.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3460 -1.2025 -3.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1831 -1.8291 -4.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6362 -2.6217 -3.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3286 -2.7702 -2.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8810 -3.2923 -4.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0801 -3.2298 -3.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0713 -4.1119 -3.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0433 -4.6809 -5.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8468 -4.6498 -5.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7908 -3.9164 -5.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6261 1.3273 -7.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7657 2.1201 -7.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4950 2.3181 -6.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1024 1.7256 -5.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6391 0.1752 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6391 0.6033 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0657 -0.0998 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5042 -3.0290 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0760 -0.8325 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9804 -0.9774 -6.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2422 -2.5739 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9012 -4.3333 -3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9104 -5.1416 -5.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7311 -5.2045 -6.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8875 -3.8474 -5.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0709 1.1669 -8.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0887 2.5806 -8.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3674 2.9375 -6.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6715 1.8686 -4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 28 1 0 0 0 0
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+ 25 26 1 0 0 0 0
+ 25 42 1 0 0 0 0
+ 26 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2
+ OpenBabel08191913493D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0684 -0.0690 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 -0.0690 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2248 -1.2908 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6604 -0.7471 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5430 0.7587 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2043 1.1244 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8481 2.4899 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3798 2.8833 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8130 3.4679 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4113 4.9339 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1693 3.1112 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5361 1.7461 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9499 1.3843 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9048 2.3370 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5766 3.7134 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2250 4.1254 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9174 5.4890 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9238 6.4118 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2537 6.0096 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5868 4.6871 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0359 -1.9207 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0478 -1.8835 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2081 -1.0940 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1821 -1.0787 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1656 3.4635 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1660 3.4621 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7743 2.0011 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8028 5.4124 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8042 5.4100 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3441 5.0113 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2320 0.3521 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9342 2.0452 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8962 5.8087 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6860 7.4550 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0279 6.7482 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6156 4.3928 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC[C@H](N)C
+ OpenBabel08191913493D
+
+ 15 14 0 0 1 0 0 0 0 0999 V2000
+ -0.6959 -0.3632 -2.5685 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4604 -1.2681 -2.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9671 0.1583 -2.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4771 0.7321 -1.2387 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4604 0.9913 -3.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6721 0.1513 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6608 0.2943 -3.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4236 -1.9578 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4354 -1.8078 -3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0371 0.1583 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3092 1.3715 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2805 1.2436 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8171 1.9954 -3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8171 0.5736 -4.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6096 0.9912 -3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 7 1 0 0 0 0
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+ 3 5 1 0 0 0 0
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+ 5 13 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
+ OpenBabel08191913493D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9940 -0.0737 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4873 -0.7061 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9940 0.0914 2.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1100 0.6668 3.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4884 0.2460 2.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3143 -0.2916 1.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9951 1.0434 3.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1181 1.8468 3.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6378 2.3992 5.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0269 2.1961 6.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8973 1.4051 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3707 0.8043 5.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0234 -0.2493 5.3329 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1396 1.1784 7.8803 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5573 2.7938 7.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7197 3.6055 7.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8750 2.7837 6.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4490 3.1342 5.7489 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3131 1.6244 7.5204 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6373 0.9329 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6373 -0.6350 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0640 -0.0737 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5827 -0.7061 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8440 -1.7127 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4666 1.2282 4.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9420 0.5580 3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5829 2.0393 2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5256 2.9938 4.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5319 4.4345 6.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9700 3.9667 8.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0732 1.0837 7.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 21 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+> <Mutagenicity>
+mutagenic
+
+$$$$
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+M CHG 1 3 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cccc2c1cccn2
+ OpenBabel08191913493D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0853 0.0454 0.0257 F 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)N)C
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1CCOCCOCCOCCOCCOCCOCC1
+ OpenBabel08191913493D
+
+ 49 49 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(COc1ccccc1C1CCCC1)CNC(C)(C)C
+ OpenBabel08191913493D
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+S1CC1
+ OpenBabel08191913493D
+
+ 7 7 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1OC(=O)C=C1
+ OpenBabel08191913493D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C1OCC(C(C1O)O)O)CCc1c[nH]c2c1cccc2
+ OpenBabel08191913493D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNC(=O)CN(c1ccc2c(c1)cccc2)C
+ OpenBabel08191913493D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nsc2c1ccc(c2)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C
+ OpenBabel08191913493D
+
+ 72 74 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913493D
+
+ 47 52 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)C(=O)C
+ OpenBabel08191913493D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC#N
+ OpenBabel08191913493D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+ 1.0531 1.1264 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5464 2.4235 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9736 2.4235 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2345 2.4235 1.6835 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6965 0.9841 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6965 -0.7570 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1231 0.0710 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5236 -0.0499 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9031 -0.9629 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6964 1.0413 3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1231 1.1264 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9031 3.2515 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9031 2.5085 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 14 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 5 6 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ON(c1ccc(cc1)Br)C(=O)C
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0788 0.0425 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6221 0.9281 0.9849 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5774 1.6941 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6466 2.2704 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5206 3.0898 1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3246 3.3130 3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2710 2.7502 3.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3900 1.9153 3.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4900 4.4631 4.0915 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8231 1.1122 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6490 0.4499 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3298 2.0948 2.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0788 0.0425 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8031 2.0815 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3474 3.5412 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1381 2.9535 4.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5781 1.4487 3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9731 1.8046 3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9731 3.0766 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3998 2.0948 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1c(C)cccc1C
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 3.3437 -1.5516 4.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2503 -2.3460 4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3348 -2.0245 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1763 -2.9489 2.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0774 -0.0632 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3821 -0.5544 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0254 0.9750 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0854 1.8754 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8097 1.6969 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3961 0.2149 3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0285 -1.8246 5.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1028 -3.2368 4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7403 -2.4102 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2318 -3.3416 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2117 -3.7538 3.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(O)c(c(=O)o1)C(=O)C
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.1100 2.6380 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4070 1.3340 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9050 1.1090 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4040 -0.2120 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7090 -0.3550 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5410 -1.3090 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8670 -1.0410 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7840 -1.8280 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2750 0.2910 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0725 -2.7277 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2638 -3.7063 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5711 -2.9758 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7640 2.7140 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6812 2.7105 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3924 3.4311 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5847 1.9326 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2998 0.4503 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0260 -2.6067 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9866 -2.4693 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7558 -4.0262 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1
+ OpenBabel08191913493D
+
+ 31 35 0 0 1 0 0 0 0 0999 V2000
+ 3.5340 0.4710 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8390 1.5560 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4590 1.5750 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7510 0.4990 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7240 0.5160 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 -0.5890 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8080 -1.7210 0.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.0940 -2.5890 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8500 -0.5550 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5000 0.5570 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7740 1.6450 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 1.6300 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6487 6.2160 -2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3997 5.0830 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7113 3.9305 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4623 2.7975 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6040 0.4751 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3785 2.3868 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9338 2.4169 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1694 -1.8329 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0651 -1.9131 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3959 -1.4480 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4166 -1.3920 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5693 0.5785 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5793 6.2014 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4690 5.0976 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6420 3.9159 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5317 2.8121 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C
+ OpenBabel08191913493D
+
+ 44 45 0 0 1 0 0 0 0 0999 V2000
+ -1.0513 1.2290 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5580 1.9719 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0513 1.2821 2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4687 1.2821 2.5031 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.2505 -2.0087 5.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1217 -1.0207 4.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0513 3.4047 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4080 1.7146 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4080 0.2205 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6280 1.9719 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4079 1.8051 3.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4080 0.2735 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1480 -2.0704 5.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8867 -0.2794 4.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0813 -3.8658 7.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2268 -3.3082 6.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0454 1.8990 3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6187 2.9046 3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6187 1.3275 4.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4080 3.8903 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4080 3.9276 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0187 3.4047 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1c2ccc3c(c2cc2c1cccc2)cccc3
+ OpenBabel08191913493D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0899 0.0406 -0.0162 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0499 0.0406 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5566 1.2748 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4520 1.2253 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3912 3.7469 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6028 4.8709 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3207 3.4776 4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1Cc2c(C1)c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913493D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
+ 4.4890 0.6810 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0930 -0.7750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6210 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0660 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1650 1.4580 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6740 0.5760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0690 1.9040 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2720 2.0500 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1380 0.9310 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6110 -0.3800 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1590 -0.5660 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7810 -1.9840 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8300 -1.2700 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3510 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4799 -1.2565 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0914 2.1024 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0963 2.0719 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6958 2.7712 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6905 3.0348 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2123 -2.7136 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2137 -2.9626 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0885 -2.4708 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4932 -2.1096 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4119 0.1576 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9462 2.0927 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C1CCC2(CC1)OC2)(C)C
+ OpenBabel08191913493D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9682 0.0689 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4616 0.1826 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0584 0.1826 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6116 0.8999 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3627 2.0698 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4246 3.0276 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4151 -0.7283 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4151 0.2626 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4151 1.0135 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6116 -1.9087 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0382 -0.9978 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6116 -0.9178 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cccc2C
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9502 -0.0838 -0.0221 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3202 -0.0838 -0.0221 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0552 -0.0386 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4335 0.0614 3.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8544 0.8806 2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1211 0.8077 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0099 1.7091 2.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1482 0.0658 4.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6730 -0.8318 6.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8415 -1.5318 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9726 -1.4074 4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3417 2.3373 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5507 2.2929 4.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8169 0.8902 5.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6698 -0.5706 6.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7018 -1.8500 5.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3095 -0.7131 6.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC
+ OpenBabel08191913493D
+
+ 62 65 0 0 0 0 0 0 0 0999 V2000
+ 0.9157 -0.0490 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4423 1.2575 -0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7854 2.3434 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1463 3.3380 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4365 5.8104 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7024 6.7363 2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7752 7.7658 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 62 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C
+ OpenBabel08191913493D
+
+ 43 43 0 0 0 0 0 0 0 0999 V2000
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+ -3.1129 1.6259 -3.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7305 1.7077 -4.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1c2ccccc2-c2c1cc(C)c(c2)C
+ OpenBabel08191913493D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9602 -0.0686 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4535 1.1201 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0535 2.1667 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9583 2.1088 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2846 0.6900 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4411 1.1840 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9482 3.2002 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8298 5.3151 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7583 5.4399 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1584 0.3584 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9234 1.9273 4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6292 2.3180 5.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7085 0.7306 4.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3930 5.0647 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7401 4.9540 3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4458 5.3447 4.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5364 4.0280 4.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2ccccc2c(c2c1cccc2)C
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0637 -0.0137 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5570 -1.4368 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3699 -2.4555 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6898 -2.2358 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4940 -3.2989 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0503 -4.6116 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7893 -4.8925 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9004 -3.8365 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3378 -4.0766 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1488 -3.0585 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6770 -1.6795 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6068 -0.5867 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8850 -0.9051 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2903 -2.2276 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4711 -3.2762 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8237 -5.5067 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7070 0.5900 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7070 0.3845 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1337 -0.0137 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0559 -1.2387 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4934 -3.1248 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7212 -5.4180 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4716 -5.9087 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3043 0.4342 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5739 -0.1180 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2868 -2.4264 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8305 -4.2761 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1102 -5.6672 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6658 -5.6756 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0373 -6.1840 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)Cc1c[nH]c2c1cc(O)cc2
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0696 -0.0661 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3596 1.1587 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9951 2.2550 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1604 1.1587 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6671 0.5557 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6252 -0.7432 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9990 -0.8115 -2.9547 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2926 0.4482 -3.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1788 1.1851 -2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3537 2.6833 -2.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7848 3.1373 -3.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0474 4.4768 -3.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9869 2.2603 -4.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7099 0.8990 -4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0696 -0.0661 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5171 0.5785 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5171 2.1635 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3426 -1.5796 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0512 -1.6657 -3.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1683 3.3129 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3608 4.8387 -4.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3521 2.6302 -5.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8177 0.2209 -5.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CSCSC#N
+ OpenBabel08191913493D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0346 -0.0619 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2956 -0.0619 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1056 -0.0619 -0.0705 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7089 -1.2378 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1056 -0.7548 2.8029 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7089 0.9041 3.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1293 2.0599 3.4816 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3523 -2.2185 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7789 -1.2378 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc(C)c2c(c1C)[nH]c1c2cccc1
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0518 -0.0636 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3168 -0.1302 1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7168 0.6729 2.3945 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0546 0.6268 3.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5034 1.5070 4.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0372 -0.2309 3.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4533 -1.0533 2.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7415 -0.9765 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 -1.8406 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5067 -1.7850 3.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8681 -1.5422 4.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9482 -0.5289 4.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1190 -0.0997 6.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1241 -0.6319 6.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9647 -1.5643 6.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8655 -2.0237 5.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2970 2.1576 5.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7760 0.8919 5.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3471 2.0909 4.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0916 -2.8729 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1643 -1.6077 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5074 -1.6493 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9809 -2.4514 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4665 0.6364 6.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2566 -0.3059 7.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7407 -1.9499 7.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5539 -2.7617 4.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0186 0.0160 -0.0970 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3886 0.0160 -0.0970 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1236 0.3661 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7475 1.4474 -2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3849 1.7803 -3.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3925 1.0102 -3.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8349 -0.1272 -3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2081 -0.4416 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3132 -1.8472 -2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8566 -0.8532 -3.5339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1005 -2.3980 -4.4709 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.9446 2.0628 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7821 -3.4074 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8158 -4.5464 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O
+ OpenBabel08191913493D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
+ 2.0247 -2.7132 -1.2136 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.8534 -1.4680 -1.4018 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.6821 -0.2229 -1.5900 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3806 0.4571 -2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8750 0.2928 -2.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2422 0.8223 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1611 -0.2807 -0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8735 -0.1717 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8850 -1.3624 1.7408 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1853 -2.2810 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3673 -1.5779 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6952 -2.2993 -1.5495 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8381 -3.6417 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6599 -4.3199 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3430 -3.6828 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1641 -4.4431 2.0767 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5850 1.0201 -3.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0963 0.0134 -3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1163 1.4939 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1335 -0.7435 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2103 1.2747 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6605 0.7494 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0982 -4.1842 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9248 -3.9571 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2792 -5.4566 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3434 1.9886 -3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 5 17 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)/C=C/c1ccc(cc1)N
+ OpenBabel08191913493D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9495 0.0112 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4762 -1.0577 0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8192 -2.3970 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2056 -3.3285 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 -4.6706 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4387 -5.0444 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3900 -4.0647 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0577 -2.7436 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7466 -6.4863 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7720 -7.4320 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0799 -8.8739 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1645 -9.5114 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3570 -10.9099 -1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4712 -11.5370 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3658 -10.8301 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1798 -9.4913 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7354 -12.9206 -1.7117 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5928 0.9400 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2391 -3.0577 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4470 -5.4359 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2113 -7.1609 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6173 -8.9933 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4568 -11.5005 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2232 -11.3266 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 22 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 23 1 0 0 0 0
+ 8 24 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 2 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 27 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913493D
+
+ 53 58 0 0 0 0 0 0 0 0999 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 34 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 2 35 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 36 1 0 0 0 0
+ 4 37 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 5 38 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 7 39 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 40 1 0 0 0 0
+ 9 41 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 12 42 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 23 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 20 2 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 43 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 44 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 45 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 46 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 30 2 0 0 0 0
+ 22 23 1 0 0 0 0
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+ 23 24 1 0 0 0 0
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+ 24 47 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 48 1 0 0 0 0
+ 26 27 1 0 0 0 0
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+ 28 31 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 49 1 0 0 0 0
+ 30 50 1 0 0 0 0
+ 31 32 2 0 0 0 0
+ 31 51 1 0 0 0 0
+ 32 33 1 0 0 0 0
+ 32 52 1 0 0 0 0
+ 33 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 37 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0462 -0.0472 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3362 -0.0145 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7342 -0.8433 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0123 -0.8959 -3.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1095 -0.0672 -3.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4091 0.8966 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7274 0.8282 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4167 1.9073 -2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2412 1.7116 -4.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9968 0.6523 -4.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9391 -0.1783 -4.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2332 2.6718 -4.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0087 3.5634 -3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8031 3.2019 -2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2644 4.1152 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9360 3.9294 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1529 2.7919 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1755 2.6062 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5084 6.1354 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0329 5.2129 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2426 5.4223 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7303 4.6583 -2.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0531 6.5385 -1.1016 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.6127 7.2625 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3007 6.7699 -1.6184 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0462 -0.0472 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6138 -1.4436 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2993 -1.5658 -4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0396 1.4372 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6620 0.4960 -5.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7328 -0.9248 -5.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0186 2.7130 -4.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5308 4.6366 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5581 2.0848 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5807 3.3134 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0902 6.9803 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6919 4.8779 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 27 1 0 0 0 0
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+ 16 17 2 0 0 0 0
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+ 18 19 2 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 23 24 2 0 0 0 0
+ 23 25 1 0 0 0 0
+M CHG 2 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1
+ OpenBabel08191913493D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0780 0.0387 0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3489 0.0387 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1089 -0.7000 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1020 -1.5659 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8935 -2.0925 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5475 -2.0884 -2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5144 -1.2628 -3.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7774 -0.6114 -2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0589 0.7288 1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4289 0.7288 1.0669 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0777 0.9406 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5296 0.9715 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0854 1.2047 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2837 1.4168 -2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9324 1.6286 -3.6989 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2475 1.8356 -4.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9575 2.0674 -6.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2283 2.0827 -6.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1976 2.2971 -7.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5973 1.6264 -8.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0001 2.1119 -9.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9134 2.8613 -9.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5316 3.4414 -8.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1527 3.1164 -7.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8318 1.3859 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2759 1.1527 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2566 -1.8140 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8380 -2.5240 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0487 -2.6985 -3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2765 -1.1218 -4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9287 -0.0276 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1577 0.8051 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1522 1.2370 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2944 0.8147 -8.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4610 1.8539 -10.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3615 3.0067 -10.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7377 4.1588 -8.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7911 3.5272 -6.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2037 1.5523 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2092 1.1204 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 27 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 29 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 30 1 0 0 0 0
+ 8 31 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 20 21 2 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 36 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 37 1 0 0 0 0
+ 24 38 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 39 1 0 0 0 0
+ 26 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1
+ OpenBabel08191913493D
+
+ 30 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9499 0.0764 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2208 0.0764 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9702 -1.1939 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2923 -2.4131 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0044 -3.5943 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3896 -3.5798 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0781 -2.3826 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3777 -1.1790 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1029 0.1075 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3795 1.3189 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9724 1.3505 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 2.5128 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9789 3.6714 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3660 3.7413 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0958 2.5441 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5007 2.4926 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1119 1.2700 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4252 0.1403 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9783 3.1689 -1.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2908 2.4108 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5307 1.2114 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2225 -2.4319 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4831 -4.5287 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9302 -4.5032 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1481 -2.3799 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4121 4.5789 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8663 4.6872 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0798 3.3923 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0561 2.9821 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3338 2.1720 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 18 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 26 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 28 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 29 1 0 0 0 0
+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC#C
+ OpenBabel08191913493D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 1.0900 -0.0079 -0.0429 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0500 -0.0079 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5566 -1.2344 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9913 -2.2865 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4066 -0.0280 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4066 0.8757 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3479 -3.1500 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 3 0 0 0 0
+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccncc1
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.5440 -0.0110 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0330 0.0020 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 1.1930 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0660 1.1430 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7660 0.0050 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0760 -1.1600 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -1.1740 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9257 0.4993 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8839 0.4813 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8921 -1.0228 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8203 2.1345 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6050 2.0672 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6104 -2.0870 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8296 -2.1098 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 11 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCC(N)C
+ OpenBabel08191913493D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0336 -0.0815 0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5436 -0.7904 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0503 -2.2233 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5436 -2.9233 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9264 -2.9233 0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0503 -4.3562 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6936 -0.5512 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0536 -0.0815 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5264 -0.7904 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9003 -0.2976 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6936 -2.7393 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1203 -2.2233 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9003 -2.4073 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2664 -3.3930 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2664 -1.9617 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1203 -4.3562 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6936 -4.8490 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6936 -4.8722 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(C(=O)O)CCC
+ OpenBabel08191913493D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9401 -0.0133 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4334 1.4196 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0866 1.4533 -2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7220 2.0165 -3.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7966 0.8240 -1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0101 -0.0133 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6366 1.4196 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5834 3.1617 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7901 0.4446 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7966 0.8240 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5834 1.6941 -4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5834 3.1953 -3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8167 2.6791 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6101 0.2612 -4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0367 0.7537 -3.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6101 0.2375 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913493D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0626 -0.0498 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5559 0.4128 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8956 1.9280 -3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3711 2.2442 -4.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7861 2.0488 -5.0167 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.4517 2.7604 -5.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCSCCOP(=S)(OC)OC
+ OpenBabel08191913493D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0946 -0.0069 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5879 -1.3450 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1913 -1.6130 2.2297 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5079 -2.7262 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0346 -2.5160 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4254 -2.5160 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8987 -1.1772 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4821 -1.3450 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9446 -2.1287 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3579 -1.7714 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5779 -2.7262 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5420 -0.6728 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5420 -0.6728 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9687 -1.1772 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(COS(=O)(=O)c1ccccc1)C
+ OpenBabel08191913493D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0398 -0.0669 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5332 -1.4940 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0941 1.6375 6.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2307 -0.2325 4.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9868 -1.4940 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6832 0.3554 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1098 -0.0669 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6832 -3.3257 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7504 3.3974 5.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1650 2.0656 7.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1178 -0.3726 6.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1237 -1.2853 4.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3435 -0.9117 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3435 -2.4985 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3435 -1.0716 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#N=NCCC(c1ccccc1)c1ccccc1
+ OpenBabel08191913493D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9685 0.0900 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1866 0.0900 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1925 -0.6693 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8253 -2.1409 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3309 -2.3065 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9637 -1.7858 -2.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3185 -0.4808 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7987 -0.0135 -4.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3354 -0.7915 -5.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4283 -2.5821 -3.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9637 -3.7781 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8689 -4.1409 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7822 -5.5301 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4242 -6.4585 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4522 -6.0280 -1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6814 -4.6871 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9340 -0.3027 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3603 -2.6936 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0838 -2.5075 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7959 -1.7538 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7797 1.0439 -4.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5728 -2.7272 -5.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1536 -3.4348 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1528 -5.8507 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4452 -4.3725 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cccc2
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9685 0.0928 -0.0199 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3385 0.0928 -0.0199 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9516 1.1373 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0735 -1.1594 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6569 -2.0129 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3305 -3.1799 -1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4888 -3.5295 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9011 -2.6704 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0561 -3.0478 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7501 -4.1722 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3557 -5.0236 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2385 -4.6774 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8181 -1.7471 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9751 -3.8464 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4338 -0.8525 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3800 -2.4366 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.9039 -5.9165 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9395 -5.3064 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C
+ OpenBabel08191913493D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0180 -0.0020 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3520 1.1660 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.2070 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 -1.1640 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1373 -0.0263 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2206 0.5726 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0416 1.1539 -1.0194 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4642 0.5782 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6731 -0.0329 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5821 -0.6438 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3017 -0.6389 2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1884 -1.2870 2.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3920 -1.8720 3.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6003 -1.8980 4.5290 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7602 -1.2668 3.8839 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0208 -1.2662 4.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNC(=S)NCC
+ OpenBabel08191913493D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](CO)CC
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)OP1(Oc2ccc(cc2)O)NP(Oc2ccc(cc2)O)(Oc2ccc(cc2)O)NP(N1)(Oc1ccc(cc1)O)Oc1ccc(cc1)O
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCNC(=O)Sc1[nH]cnc2-c1ncn2
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCC=C
+ OpenBabel08191913493D
+
+ 42 41 0 0 0 0 0 0 0 0999 V2000
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+ 14 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N
+ OpenBabel08191913493D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1
+ OpenBabel08191913493D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O
+ OpenBabel08191913493D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C
+ OpenBabel08191913493D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCON(C(=O)c1ccccc1)OC(=O)C
+ OpenBabel08191913493D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1cc1ccccc1n2
+ OpenBabel08191913493D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ -2.8241 -3.0643 0.8966 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9295 -0.7808 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6148 -1.2481 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6800 -2.4380 -3.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8217 -3.8542 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0023 -4.1693 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3
+ OpenBabel08191913493D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
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+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br
+ OpenBabel08191913493D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccccc1
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCC=C
+ OpenBabel08191913493D
+
+ 39 38 0 0 0 0 0 0 0 0999 V2000
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+ -3.2891 -2.0921 -5.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4958 -3.6434 -7.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0691 -3.9977 -6.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3873 -5.9296 -5.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7846 -7.0128 -7.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6864 -5.4994 -8.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O
+ OpenBabel08191913493D
+
+ 52 51 0 0 0 0 0 0 0 0999 V2000
+ 0.9503 -0.0681 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4436 -1.4623 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9502 -2.4463 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4602 -2.0494 1.9849 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9502 -3.0010 2.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4702 -3.0010 2.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9436 -1.6984 3.3019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9769 -3.9849 4.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9502 -0.7010 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4702 -0.7010 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4302 -1.0978 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9369 -2.0818 2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4636 -3.3843 1.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4569 -2.0818 2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9769 -3.4302 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5036 -3.0468 2.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9764 -1.4623 -0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5936 0.2208 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5936 0.6246 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0203 -0.0681 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8003 -1.7512 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5936 -3.4278 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0202 -2.4463 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5936 -2.7121 3.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5936 -3.9825 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0469 -3.9849 4.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5936 -0.0083 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7869 -1.3867 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8136 -2.3706 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4002 -2.4463 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8269 -2.7351 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0469 -3.4302 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8369 -2.1295 3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8269 -5.1133 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8269 -5.5171 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4002 -4.8245 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3097 -1.1924 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 51 1 0 0 0 0
+ 20 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C
+ OpenBabel08191913493D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0399 -0.0363 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5333 -1.3568 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6210 -3.7376 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9867 -1.3568 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6833 0.0892 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6833 0.7679 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8899 -1.4823 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0508 -1.2939 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6169 -3.1222 3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1654 -8.6589 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3434 -0.5527 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3434 -2.2864 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3434 -1.2314 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCc1ccccc1
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9206 -0.0487 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4139 1.3843 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3168 1.7971 -0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5775 5.7364 -2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5639 -0.5558 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5639 -0.5504 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9906 -0.0487 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7864 3.6007 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6403 4.1078 1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5541 2.5760 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7110 4.0892 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8057 6.2604 -3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6509 7.3689 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1607 6.0533 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO
+ OpenBabel08191913493D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+ 1.9913 0.0186 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5520 -0.6904 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913493D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9104 0.0443 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4370 0.5033 -1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1ccccc1C(=O)OC
+ OpenBabel08191913493D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0519 -0.0642 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5786 -0.8221 1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7480 -4.7999 4.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4654 -3.7839 3.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8615 -2.8704 2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6618 -1.6937 2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8839 -1.5581 2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0441 -0.7458 1.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7918 0.3535 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9942 -5.8644 3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1716 -5.4419 4.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5122 -3.6990 3.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6217 -0.0089 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1509 0.9415 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1661 0.9563 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1cccc(c1)CBr
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9137 -0.0231 0.0449 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8737 -0.0231 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3803 -1.4488 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3338 -4.0329 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1767 -2.9589 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6750 -3.1890 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0585 -4.2159 1.6695 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2303 0.5673 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2303 0.3902 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4361 -2.3297 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3776 -4.5874 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7016 -5.0319 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3695 -0.8492 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0172 -3.7335 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1781 -2.2458 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)[Se][Se]c1ccccc1
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2932 0.5467 -0.2642 Se 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4444 -1.5527 -0.4294 Se 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3646 -1.2290 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8260 0.0725 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2288 0.1968 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0845 -0.8019 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5581 -2.0629 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1985 -2.2614 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1803 0.9080 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6237 1.1674 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1334 -0.6333 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2143 -2.9072 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8081 -3.2570 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc(c1O)Cl
+ OpenBabel08191913493D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ -2.6860 0.6080 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2080 -0.2590 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2230 -1.6580 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0520 -2.3850 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1720 -1.6550 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1690 -0.3040 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0070 0.4400 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1060 1.7930 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6850 0.5550 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1608 -2.1731 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0616 -3.4549 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1030 -2.1824 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7212 2.3549 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2cc3ccccc3cc2c2c1cccc2
+ OpenBabel08191913493D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0224 0.0172 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5157 1.4219 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4099 1.6313 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8689 2.9104 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8097 3.1576 2.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8469 4.4468 3.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3384 4.6607 4.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3635 5.9435 5.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8962 7.0084 4.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4011 6.8006 2.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3749 5.5225 2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8809 5.2770 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3969 3.9848 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6657 -0.6503 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7682 0.8068 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4754 2.3902 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6979 3.8381 5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7461 6.1118 5.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9173 7.9970 4.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0402 7.6261 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8736 6.0446 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1343 8.8220 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1607 6.3803 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl
+ OpenBabel08191913493D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9274 0.0265 -0.0635 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7074 0.0265 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9448 2.0880 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9951 2.2848 -4.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4377 3.3794 -4.1605 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4610 3.4959 -5.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3642 2.6079 -6.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0591 1.6151 -5.9502 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3252 2.5065 -7.2338 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.1530 1.6777 -8.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4132 3.3380 -7.2751 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.3008 -0.2755 1.5873 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0641 -0.7421 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3531 1.4207 -4.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1095 3.0821 -4.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2519 4.2111 -4.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(CO)CN=N#N
+ OpenBabel08191913493D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0354 -0.0672 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5621 -0.7412 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0688 -0.0295 -2.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4888 -0.0295 -2.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0688 -2.1742 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5788 -2.8624 -0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8858 -2.4237 1.1394 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1801 -2.0031 2.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0354 -0.0672 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5079 -0.7412 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7121 -0.5374 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7121 0.9793 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8221 0.4451 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7121 -2.6821 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1388 -2.1742 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 7 2 0 0 0 0
+ 7 8 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 2.7410 0.0260 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3890 -0.0280 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7000 1.1790 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4011 2.4710 -0.0078 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.7602 3.5163 -0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7706 2.5072 -0.0048 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.4480 -0.0120 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7600 -1.1750 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6270 -1.1940 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4969 -2.4468 -0.0316 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.8855 -3.5096 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8669 -2.4446 -0.0407 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.9460 0.0420 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2850 -0.8360 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1664 2.0907 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1297 -2.1385 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3381 -0.4537 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3028 -0.4448 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2661 1.0630 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 5 1 7 -1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1ccc2-c3c(-c4c2c1ccc4)cccc3
+ OpenBabel08191913493D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9395 -0.0256 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4328 -0.3249 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4188 0.4168 3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7331 1.4034 4.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4850 2.7209 4.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5693 3.9830 5.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1673 5.0425 4.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7961 4.4454 2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6372 -0.3249 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1499 1.1270 5.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0318 1.9577 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4438 4.3567 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F
+ OpenBabel08191913493D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9545 0.0751 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2254 0.0751 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1109 -1.1466 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5465 -0.6029 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0903 1.2685 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7840 5.6728 1.0330 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7858 5.6698 -1.1388 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0681 -0.9345 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8203 2.1894 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7823 5.9529 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1NC(=O)[C@@H]2[C@H]1CC=CC2
+ OpenBabel08191913493D
+
+ 20 21 0 0 1 0 0 0 0 0999 V2000
+ -2.7360 0.3040 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5820 0.0090 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9820 -1.1110 -0.4980 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2620 -1.3710 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6040 -0.2730 1.0260 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.5410 0.7490 0.8580 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.0640 2.0370 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4186 -1.6816 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9048 1.0979 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9090 2.5145 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCC[C@@H]1c1cccnc1
+ OpenBabel08191913493D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ -2.1330 -0.0150 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7290 0.0030 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2943 1.4112 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9298 1.8769 4.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5945 0.9159 3.5908 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2728 0.6918 2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5956 -0.9112 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1974 0.0182 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6342 0.8348 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1833 -1.3107 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2543 -2.0410 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2487 2.0818 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5913 3.3657 4.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1934 2.0766 5.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7948 -0.0739 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O
+ OpenBabel08191913493D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.0047 3.5136 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3782 2.8239 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6657 1.6664 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3730 3.2902 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6502 5.0715 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6567 4.6066 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3325 5.2039 -2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3651 6.2306 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3774 6.6961 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7624 6.0729 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1242 4.9292 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0702 7.8651 -0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9186 1.1456 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1067 6.7463 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5675 6.4848 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4291 4.4564 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8092 8.3287 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=S)c1c(Cl)cccc1Cl
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0401 0.0723 -0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3051 1.2092 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3148 1.2092 0.5166 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3841 3.8531 3.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6969 2.8432 2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6772 2.1449 3.1754 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5301 -0.7166 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7109 4.4544 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9872 5.2171 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N(c1snc2c1cccc2)C
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0569 -0.0552 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5502 -1.4881 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1804 -1.8887 1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7505 -1.9472 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0586 -3.6532 -5.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6546 -3.7962 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)/C=N/c1snc2c1cccc2
+ OpenBabel08191913493D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3215 1.7063 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7616 1.9491 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3604 3.5553 -0.4682 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9941 3.8307 -0.6581 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4535 5.0630 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5827 6.1343 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2252 7.3736 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 24 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 25 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 26 1 0 0 0 0
+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc(OCC2CO2)c2c(c1)cns2
+ OpenBabel08191913493D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ -2.5930 0.4650 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3760 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.4230 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8882 -2.8259 -0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9930 -3.7176 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8148 -3.4715 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8644 -2.3584 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3040 -3.8247 1.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0410 -0.5280 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2380 0.8530 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5530 1.3510 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0370 1.5350 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0960 0.7760 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6590 -0.8430 0.0210 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5961 0.8355 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2146 -1.5705 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6029 -3.5538 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6370 -4.7266 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9685 -3.7249 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0560 -1.5110 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0202 -1.7533 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7348 2.4047 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1068 2.6027 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 2 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCNC(=O)NCO
+ OpenBabel08191913493D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9792 -0.0622 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5059 0.7894 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9959 2.1563 -0.7288 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8411 2.8125 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2647 3.9943 -1.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1962 2.1017 -2.9736 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7062 0.7348 -3.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9173 0.7061 -4.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9792 -0.0622 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8626 0.4361 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5641 0.7894 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7495 2.6495 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7826 2.5570 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5384 0.0715 -3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1117 0.4248 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1395 1.3261 -4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O
+ OpenBabel08191913493D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9534 -0.0507 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4634 0.9512 -0.8851 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3817 0.5370 -2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1025 0.9858 -3.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1200 0.7025 -4.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0722 -0.1960 -4.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2534 -0.6508 -2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3761 -0.3123 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5399 -0.8957 -0.4443 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.4561 -1.6805 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6687 -0.5624 0.5591 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.8931 -0.6810 -5.1810 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.7024 -0.2504 -6.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8714 -1.6140 -4.9588 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.1384 1.6924 -3.6435 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.0829 1.9341 -2.6811 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.8064 2.3192 -0.7194 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.5114 2.6647 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3498 3.2529 -1.6118 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5967 -1.0190 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5967 0.1884 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0234 -0.0507 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1179 1.2545 -5.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0903 -1.2793 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 20 1 0 0 0 0
+M CHG 8 9 1 11 -1 12 1 14 -1 15 1 17 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNCC
+ OpenBabel08191913493D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9383 0.0598 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4316 -0.2546 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9216 0.7644 2.2864 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4316 0.4603 3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9383 -0.9078 4.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5816 1.0228 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5816 -0.6819 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0083 0.0598 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6384 -0.2546 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7883 -1.2176 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9416 0.7644 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7883 1.2020 4.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6384 0.4603 3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0083 -0.9078 4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5816 -1.1291 5.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5816 -1.6495 3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 2 9 1 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 5 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1O[C@H]1C=O
+ OpenBabel08191913493D
+
+ 9 9 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7790 -0.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.8733 -1.0026 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8910 -1.5472 -0.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0573 1.7562 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0490 1.5004 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3237 -0.7085 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7869 -0.9563 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 1 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1NC(=O)C)NC(=O)C
+ OpenBabel08191913493D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0074 0.0654 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5341 -0.1596 -1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8771 0.7433 -2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0632 1.3261 -3.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4972 2.0939 -4.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7397 2.5410 -4.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6042 1.9732 -3.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1522 1.1123 -2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0886 0.5953 -1.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5015 0.9995 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3111 0.5525 -0.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9942 1.9522 -2.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3635 2.4163 -5.3141 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7552 1.9439 -5.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4993 2.2226 -6.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3042 1.1220 -4.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6507 -0.7111 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6508 1.0114 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0774 0.0654 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1177 1.2066 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0530 3.3064 -4.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6478 2.2025 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7579 -0.0440 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8267 1.5184 -3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4622 2.8777 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0407 2.1310 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0050 2.9678 -6.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7293 0.2257 -4.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2445 1.6920 -3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3255 0.8697 -4.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 14 16 1 0 0 0 0
+ 16 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C
+ OpenBabel08191913493D
+
+ 49 52 0 0 1 0 0 0 0 0999 V2000
+ 0.9189 0.0306 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4122 0.0006 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9189 1.2264 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4511 1.1271 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4500 2.3461 4.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3139 3.5392 3.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8484 3.5671 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6987 2.4081 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6338 4.7290 4.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4729 5.9923 3.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3473 6.0557 2.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.9212 6.9145 1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8841 5.3876 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1078 0.0006 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7872 1.2071 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1663 1.0974 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8533 -0.0297 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1239 -1.1857 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7591 -1.1560 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2733 -0.0406 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9736 -1.2751 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5941 -2.0307 0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -6.6503 -2.8551 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5206 -3.5589 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9189 -1.2552 2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5622 0.9146 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5622 -0.8324 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8289 0.2115 3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5676 2.2980 5.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5971 4.5050 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4021 2.4581 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4482 6.1244 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7610 6.7675 4.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6888 1.9898 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6230 -2.1271 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2163 -2.0732 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7151 -1.8609 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0271 -1.0878 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9204 -1.2447 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7756 -4.2832 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7330 -4.0952 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5622 -2.1181 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9889 -1.2552 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5622 -1.2763 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 25 48 1 0 0 0 0
+ 25 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3
+ OpenBabel08191913493D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9682 -0.0161 0.0934 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3382 -0.0161 0.0934 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9512 0.9102 0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0732 -1.1267 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6162 -1.5413 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2900 -2.5202 -2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4370 -3.0992 -1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3437 -4.1473 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4007 -4.3540 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1158 -3.4343 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9046 -2.6803 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2056 -1.6854 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9344 -3.4146 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0146 -4.2591 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8800 -4.2607 1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9534 -5.1036 1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2011 -5.9671 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3772 -5.9918 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2597 -5.1344 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4459 -5.1515 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7160 -6.0517 -2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8442 -6.0760 -3.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2207 -4.8376 -3.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7347 -1.0998 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9305 -2.8337 -3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5512 -1.3593 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7441 -2.7502 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7024 -3.6018 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6131 -5.1007 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0489 -6.6190 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5774 -6.6597 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5644 -6.7024 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9958 -5.4253 -3.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9387 -5.5821 -3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 34 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C
+ OpenBabel08191913493D
+
+ 57 60 0 0 1 0 0 0 0 0999 V2000
+ 1.1394 2.7312 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3286 2.8001 0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8868 1.4414 0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -5.5441 0.4959 2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6153 0.9495 1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5199 -0.2820 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9530 0.2817 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9289 -0.4962 -0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6254 0.2873 -0.4665 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.7684 -0.0399 -1.6868 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2412 0.4198 -0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5029 0.4173 -2.9510 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.8571 -0.2469 -2.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4709 -0.6540 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7352 -1.2848 -2.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4863 -0.4247 -4.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5245 0.3081 -4.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6917 -0.0973 -5.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3184 0.1485 -5.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7386 0.0497 -4.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.0247 0.6604 -2.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5638 0.4780 -6.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6742 -0.2854 -6.8689 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1291 -1.6897 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0261 -2.5250 2.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7134 -2.0849 1.8498 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7613 3.4539 1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0968 0.2136 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1316 -0.8058 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6283 1.4799 -2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3868 -1.8678 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7804 0.8925 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6753 -0.0278 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4848 1.5574 -3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7471 -1.5870 -4.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4827 0.6768 -6.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5784 0.8046 -8.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9698 0.3461 -8.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0481 -0.7161 -7.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7500 -1.7861 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3577 1.7072 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9935 -1.4145 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4509 -3.0295 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4122 2.8900 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3569 4.4436 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8299 3.5040 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1(CO1)C1CO1
+ OpenBabel08191913493D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9693 -0.0596 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4626 0.6043 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6009 2.1178 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4621 1.1675 -2.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6919 -0.3825 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3368 -0.7493 -2.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9100 -1.8525 -1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6126 -1.0675 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6126 0.4810 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0393 -0.0596 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0739 2.9185 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0499 2.7080 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8631 0.0999 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2481 -0.4898 -3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7973 -0.6017 -3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccc(cc1)C
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0472 -0.0878 0.0083 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8272 -0.0878 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3276 -1.5028 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6941 -1.8044 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1468 -3.0932 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2286 -4.1434 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8724 -3.8838 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4393 -2.5691 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7236 -5.5804 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1839 0.4363 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1839 0.3967 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4037 -1.0036 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1973 -3.2957 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1661 -4.6876 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3883 -2.3689 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3191 -5.7361 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3141 -5.7705 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8859 -6.2459 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2
+ OpenBabel08191913493D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0757 0.0653 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6024 -0.3235 1.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9454 -1.5966 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0347 -2.2357 2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1798 -3.5409 3.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7101 -4.1183 3.6918 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5173 -4.1327 2.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5081 -3.4843 2.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 -2.1528 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2170 -1.4304 1.1867 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5986 -1.9248 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8854 -3.1220 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8835 -3.9596 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2111 -5.1162 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5516 -5.4974 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5342 -4.7131 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2408 -3.4998 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2715 -2.7793 0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9822 -1.6737 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6529 -1.2050 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4625 -0.0889 2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.8316 0.0955 2.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0470 -0.9703 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7191 1.0478 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7191 -0.6242 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1457 0.0653 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0031 -1.7838 2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6989 -5.1131 3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4715 -3.9447 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8554 -3.6719 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4402 -5.7475 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7973 -6.4197 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5540 -5.0138 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4712 0.2657 2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3444 1.3679 3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6576 0.6071 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0517 -1.2927 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 24 2 0 0 0 0
+ 23 37 1 0 0 0 0
+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C
+ OpenBabel08191913493D
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9343 0.0687 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4443 -0.0844 1.4085 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1873 -1.4248 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6776 -1.8375 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9677 -1.5627 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3650 -1.9329 -1.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3379 -0.8754 -2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5989 -1.0129 -2.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5696 0.3535 -2.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2928 0.2175 -3.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3870 0.3592 -1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4658 1.5191 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1060 1.5731 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3093 2.7071 -2.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9017 2.5356 -4.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9058 3.6042 -3.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C
+ OpenBabel08191913493D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9645 0.0771 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4578 0.7987 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8222 -0.4458 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7273 1.5598 2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3288 -1.8789 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9591 -0.3877 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9722 1.2846 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H](CBr)Br
+ OpenBabel08191913493D
+
+ 12 11 0 0 1 0 0 0 0 0999 V2000
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+ 0.5360 -1.2580 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)O)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ -1.2350 0.3320 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3656 2.0811 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3029 0.5837 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2130 -1.5838 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1490 -2.8559 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0309 2.0342 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1ccc2c3c1-c1ccccc1-c3ccc2
+ OpenBabel08191913493D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 76 81 0 0 0 0 0 0 0 0999 V2000
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+ 51 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)nc1c(n2)cccc1
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9738 -0.0539 0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3180 -1.4116 -2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7495 -0.5225 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7993 -1.8787 -4.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3051 -3.2587 -4.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3366 -3.6537 -3.4996 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8759 -4.1475 -5.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8642 -3.7314 -6.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3627 -2.4333 -6.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8697 -1.4864 -5.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9938 -0.0539 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0939 0.4888 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5265 -5.1574 -5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2757 -4.4295 -6.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1423 -2.1604 -6.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2611 -0.4906 -5.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H](C(=O)c1ccccc1)c1ccccc1
+ OpenBabel08191913493D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCOC(=O)C=C
+ OpenBabel08191913493D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
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+ 0.5519 0.7905 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7019 -0.8697 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)CCC(=O)C
+ OpenBabel08191913493D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9455 0.0306 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4388 -0.4768 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2918 0.2675 1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1cccc2C
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
+ OpenBabel08191913493D
+
+145152 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(Cc1ccccc1)Cc1ccccc1
+ OpenBabel08191913493D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1N)NOS(=O)(=O)O
+ OpenBabel08191913493D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0982 0.0118 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1CCN(CC1)Sc1nc2c(s1)cccc2
+ OpenBabel08191913493D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O
+ OpenBabel08191913493D
+
+ 39 41 0 0 1 0 0 0 0 0999 V2000
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+ 4.2961 4.7444 4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1162 3.6559 5.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0919 -0.0388 3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0237 2.3887 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 20 1 0 0 0 0
+ 20 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(C(S)(C)C)C(=O)O
+ OpenBabel08191913493D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9161 0.0545 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4261 1.4248 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9328 1.9476 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3295 0.8829 -2.8753 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4261 3.3645 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4528 1.9476 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0939 1.4248 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7293 2.1115 0.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8039 0.6575 -1.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7828 2.0542 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7828 -0.3849 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7828 3.9940 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7828 3.7326 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6439 3.3645 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8095 2.5770 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8095 0.9502 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8095 2.3156 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8039 0.6575 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C
+ OpenBabel08191913493D
+
+ 45 46 0 0 1 0 0 0 0 0999 V2000
+ 0.9214 -0.0526 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4481 0.9093 0.9638 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9548 0.5609 2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0848 -0.3227 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8468 -0.1213 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9145 -0.0482 -2.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9533 -1.1485 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9548 2.2874 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6219 0.9093 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCCC1
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 2.1610 -0.0260 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9830 0.0020 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2440 1.2910 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 1.2670 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9290 0.0190 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2100 -1.2720 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2050 -1.2730 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7914 2.0687 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1692 1.4669 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7028 2.1320 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1022 1.2685 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9739 0.0201 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9125 0.0371 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7571 -2.1351 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1379 -1.2903 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0782 -1.3634 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7565 -2.0883 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCNC(=O)N(CCCl)N=O
+ OpenBabel08191913493D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9068 -0.0125 -0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6868 -0.0125 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7006 1.9299 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1884 1.2628 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7617 0.5711 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7951 -0.2739 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3ncsc3CCc2n1
+ OpenBabel08191913493D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
+ -3.2660 0.1990 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6890 1.4530 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3130 1.5800 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5240 0.4490 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9580 0.5250 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0890 1.0310 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0250 -0.3160 -0.0970 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0690 -1.9950 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2620 -2.0430 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1030 -0.8180 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4800 -0.9290 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3307 0.1013 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3059 2.3220 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8597 2.5461 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9835 1.6108 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7094 -2.7723 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8951 -2.1338 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0413 -2.0937 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8102 -2.8995 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br
+ OpenBabel08191913493D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0526 0.0142 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5792 0.2927 1.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9223 -0.5671 2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3665 0.8216 3.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8732 1.1197 5.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1694 1.5309 5.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6157 1.8720 6.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7640 1.8008 7.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4362 1.3799 7.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0292 1.0373 6.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6104 0.5421 6.1387 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3716 2.2223 9.4010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7096 1.6814 2.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7042 3.0682 3.1338 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9186 3.3657 4.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1812 3.7502 1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2685 2.8636 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6988 4.4550 3.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0483 4.0443 3.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8891 -1.4557 5.1904 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 0.7638 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 -0.9453 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8340 1.5838 4.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6268 2.1948 6.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2277 1.3256 8.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7505 1.9260 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3783 3.5440 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1200 3.3775 4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6634 4.9021 3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913493D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
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+ -0.3927 2.4732 3.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1606 7.5021 5.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2449 3.0811 3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6549 1.4408 3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5339 8.3629 5.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0913 6.3130 6.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1ccccc1)Cl
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9755 -0.0751 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4689 0.6189 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9755 -0.1200 -2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5487 -1.4307 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1563 -2.1235 -3.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7817 -1.5427 -4.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3111 0.6189 -1.1924 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6189 -1.0837 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8255 1.6276 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1749 -1.8787 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1057 -3.1923 -3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0143 -2.0728 -5.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7345 0.2564 -5.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8822 1.5270 -3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C
+ OpenBabel08191913493D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9725 -0.0042 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4825 -0.1922 -1.4692 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9875 -0.1922 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4941 1.1346 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0041 2.2298 -1.7769 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9594 3.1127 -2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5358 4.0596 -3.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4538 2.8932 -2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9683 2.6568 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3150 2.4799 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1595 2.5785 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6432 2.8160 -3.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2892 2.9339 -3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7587 3.1386 -4.7318 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7094 3.8983 -5.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3045 4.8274 -6.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2353 5.5118 -7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5921 5.3298 -6.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0161 4.4812 -6.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0667 3.7710 -5.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5430 2.9618 -4.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9725 0.9030 -2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6159 -0.8014 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3441 -0.3290 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3441 -0.9893 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5641 1.1346 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1375 1.2714 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0013 2.3771 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3146 2.6106 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7066 2.2631 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2153 2.4726 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8570 2.8004 -5.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2616 5.0084 -6.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9128 6.1871 -7.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3086 5.8644 -7.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0608 4.3569 -5.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0425 0.9030 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N1CCc2c(C1)cccc2
+ OpenBabel08191913493D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 2.3780 0.6600 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2550 -0.7800 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2170 -1.4330 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0940 -0.7170 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0420 0.6780 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2950 1.3470 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2050 1.4000 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4200 0.7410 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4730 -0.6420 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3060 -1.3640 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2370 0.8071 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1989 -1.2243 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9856 -0.9371 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5369 -1.3859 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0962 -2.4543 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2433 2.3597 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5023 1.3165 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1663 2.4678 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3111 1.3014 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4088 -1.1507 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3442 -2.4328 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCc1cc(C)cc(c1O)CCCC
+ OpenBabel08191913493D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0924 -0.0231 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9343 -0.4986 -2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6127 -1.6855 -2.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0135 -1.7498 -2.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7403 -3.0399 -2.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0393 0.6754 -2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6207 0.7023 -2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9379 1.8396 -2.7015 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8313 1.9698 -2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6393 1.9850 -4.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5960 0.8040 -4.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5368 0.9022 -3.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4843 1.0819 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0546 -2.5984 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3434 -3.0582 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3661 -3.1476 -3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0360 -3.8447 -2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7599 -0.5614 -2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4936 2.0390 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1578 2.8013 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1969 2.8963 -4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9770 1.9159 -5.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1648 0.8146 -5.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0385 -0.1073 -4.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0944 1.8135 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2103 0.0708 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9681 0.8915 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCC2C(C1)c1ccccc1CC2
+ OpenBabel08191913493D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0307 0.0944 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5240 1.5122 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0307 2.0408 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5240 1.1515 -2.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7720 -0.2994 -2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5240 -0.4342 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2530 -1.2418 -3.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7106 -2.5495 -3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2679 -3.4704 -4.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6512 -3.0685 -5.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1005 -1.7675 -5.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6515 -0.8496 -4.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1851 0.5566 -4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9525 1.3004 -3.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6740 -0.5317 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5460 1.5122 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8807 2.1383 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6740 3.0389 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0633 1.4606 -3.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2707 -0.4963 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5460 -0.4342 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4085 -2.8542 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0040 -3.7676 -5.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8034 -1.4587 -5.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2370 0.5153 -4.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6849 1.0752 -5.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5757 0.8936 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1913 2.3361 -3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C
+ OpenBabel08191913493D
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
+ 0.9868 0.0947 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4801 0.4062 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4801 -2.0166 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6632 -1.8721 -0.9026 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2036 -2.3794 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8414 -1.9944 1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1973 -3.4223 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2174 -3.7322 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4447 -4.7010 1.3569 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7097 -4.7726 2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0805 -5.8938 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3134 -6.2000 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0019 -6.6604 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4300 -6.8166 -1.5893 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6821 -6.2982 -2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8975 -6.6673 -2.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1040 -5.2664 -3.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9711 -5.4652 -4.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6990 -6.7995 -4.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7658 -7.5377 -5.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO
+ OpenBabel08191913493D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913493D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(C=C)ccc1O
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O
+ OpenBabel08191913493D
+
+ 42 43 0 0 1 0 0 0 0 0999 V2000
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+ 19 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC
+ OpenBabel08191913493D
+
+ 45 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0199 -0.0497 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3634 -3.0811 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3634 -4.5075 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=O)(OC)O
+ OpenBabel08191913493D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0430 -0.0654 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1C(=O)C
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ 4.8290 1.9455 -4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9988 3.1755 -3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2638 0.7421 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2566 1.6276 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2255 2.3325 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.0530 0.4935 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.7014 1.3123 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7390 -0.1726 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1409 -0.1881 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(c1c(C)cccc1[N+](=O)[O-])O
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0700 0.0499 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3600 -0.8710 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6147 -0.2079 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3277 -0.9308 -2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1351 -2.4360 -2.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1921 -0.3206 -3.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3631 1.0627 -3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6824 1.8074 -2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8108 1.1655 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0709 1.9623 -0.6633 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.2304 3.1769 -0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7969 1.3477 0.2004 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -2.0715 -2.9257 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7679 -2.6931 -3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4305 -2.7489 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7338 -0.8990 -4.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0248 1.5488 -4.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8267 2.8657 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9624 -2.4368 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1
+ OpenBabel08191913493D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+ 8.1282 -0.8698 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3381 5.0284 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8530 6.6630 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5179 5.8737 3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6195 3.4301 4.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1[nH]nc2c1cccc2
+ OpenBabel08191913493D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
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+ 0.2510 -0.2350 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3395 -1.0606 -3.2115 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2047 -0.0702 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8126 0.4662 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5550 1.5359 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6129 2.0227 -1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9855 1.5018 -3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3093 0.4803 -3.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2826 1.9577 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1708 2.8378 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8359 1.9108 -3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6192 0.0950 -4.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCNCC1
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0180 -0.0020 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3520 1.1660 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.2070 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 -1.1640 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8992 0.8749 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5542 -0.0011 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9022 -0.8724 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3903 1.1114 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1425 1.3441 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5830 2.0392 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9816 -0.0198 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1029 -1.2916 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5783 -2.0447 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8409 -2.0478 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3752 -1.1130 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2
+ OpenBabel08191913493D
+
+ 44 51 0 0 0 0 0 0 0 0999 V2000
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+ 2.1928 0.0618 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8979 1.2680 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2370 2.5210 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0322 3.6573 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3505 3.5540 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9713 2.4299 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3021 -1.1451 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3749 -5.3121 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6006 -4.6789 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6678 -3.2902 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7138 -2.4341 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5678 1.1712 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1276 1.1758 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3853 4.4281 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.4944 5.6824 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7711 4.7436 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1692 2.5880 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2ccc2c1ccnc2
+ OpenBabel08191913493D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 4.6020 0.0640 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0980 -1.2330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4170 0.5590 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1300 -1.8690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0910 1.2520 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6080 -0.0390 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8636 -3.0703 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7588 2.0880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1906 -2.1125 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9312 0.0666 -0.0289 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3012 0.0666 -0.0289 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0362 1.0751 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9813 2.2756 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8027 1.0240 3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4831 -0.0558 4.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2816 0.2869 5.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3946 1.5095 6.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0017 2.5292 5.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6378 2.2720 4.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1404 3.3886 3.3726 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.9182 1.7605 7.5469 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.2642 0.8210 8.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0196 3.0442 8.0146 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.9005 -1.4327 4.2689 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.4599 1.6843 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7187 0.2517 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8048 -0.4993 6.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1863 3.5420 5.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 30 2 0 0 0 0
+ 29 31 1 0 0 0 0
+M CHG 8 1 -1 2 1 17 1 19 -1 20 1 22 -1 23 1 25 -1
+M CHG 4 26 1 28 -1 29 1 31 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)cccc2
+ OpenBabel08191913493D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ -3.5720 -0.7800 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1660 -0.2420 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9240 1.1540 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6520 1.6760 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4730 0.7970 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2440 -0.6060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0880 -1.0870 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3470 -1.4920 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6410 -1.0270 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8720 0.3660 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8240 1.2410 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7395 -1.3807 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7101 -1.3763 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2655 0.0348 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7583 1.8238 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5059 2.7360 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2575 -2.1432 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1703 -2.5472 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4628 -1.7122 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8750 0.7382 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1
+ OpenBabel08191913493D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9563 -0.0892 0.0110 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3263 -0.0892 0.0110 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0613 -1.3575 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C
+ OpenBabel08191913493D
+
+ 72 74 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
+ OpenBabel08191913493D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+ -0.1754 -1.1038 -6.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCN=N
+ OpenBabel08191913493D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9252 0.0161 0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4519 1.0654 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9419 2.3539 -0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6181 1.0654 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(C)C
+ OpenBabel08191913493D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+ -1.2501 -0.9745 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2501 0.4588 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC1CCCCC1
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.2430 -1.2840 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8552 0.8102 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl
+ OpenBabel08191913493D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ -3.3868 -9.6835 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4846 -11.3740 3.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC
+ OpenBabel08191913493D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
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+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC
+ OpenBabel08191913493D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1
+ OpenBabel08191913493D
+
+ 74 82 0 0 0 0 0 0 0 0999 V2000
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+ 51 74 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C(C1OC1)CC1OC1
+ OpenBabel08191913493D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCN(CCCCO)N=O
+ OpenBabel08191913493D
+
+ 33 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0136 -0.0423 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8667 -5.2544 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 0.5301 -1.5781 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2979 -4.0575 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5465 -2.9764 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)cc1c(c2)cccc1
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)[CH-]CCCC
+ OpenBabel08191913493D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M CHG 3 1 -1 2 1 4 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc2c(nc1N)[nH]c1c2cccc1
+ OpenBabel08191913493D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0812 -0.0465 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1453 1.3169 3.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2521 -0.0450 3.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0130 -1.8850 1.9178 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3574 -2.5519 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7815 1.5303 5.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7866 6.8369 3.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0321 6.4165 5.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 4.2313 6.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)CN(c1ncccn1)CCN(C)C
+ OpenBabel08191913493D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0883 0.0269 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)N)Br
+ OpenBabel08191913493D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9495 -0.0706 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4429 -1.5032 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5171 -1.5032 0.0133 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5929 0.4115 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5929 0.4558 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7995 -1.9852 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0576 -1.9866 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc2ccc3c4c2c(c1)ccc4ccc3
+ OpenBabel08191913493D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.9873 -1.5596 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7060 -2.3498 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9320 -2.9992 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6321 -3.7886 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1942 -4.0251 2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9664 -3.3720 3.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4352 -3.0330 5.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5267 -3.6089 4.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3518 -4.4992 5.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4328 -5.0473 5.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8677 -4.8032 3.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4598 0.7640 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9898 0.0795 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3010 -1.3854 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2567 -2.8306 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5213 -4.2585 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5863 -0.5779 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2376 -1.6776 4.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1120 -3.2037 6.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0752 -4.6984 6.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0191 -5.6982 5.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7613 -5.2741 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 27 1 0 0 0 0
+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)N
+ OpenBabel08191913493D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0221 0.0954 0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2871 0.3336 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0286 0.3336 -1.2305 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0221 0.5718 -2.4811 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5121 -0.0698 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0421 0.0954 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5386 0.1683 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0421 0.5718 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5121 0.7371 -3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9165 0.0539 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4431 -0.9977 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9583 -0.8354 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6563 -1.8854 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0531 -3.2293 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0453 -3.4490 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5796 -2.3046 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6382 -4.6892 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1489 -5.7597 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9605 -5.5527 -2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5706 -4.2825 -2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6818 -4.1031 -3.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1676 -5.1305 -4.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5761 -6.4141 -4.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4632 -6.6206 -3.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8555 -7.8926 -3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2560 -8.0730 -2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7399 -7.0450 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3724 -8.9426 -3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4577 -8.7284 -4.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0594 -7.4879 -4.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2096 -7.2978 -5.6664 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.7441 -6.1977 -5.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6843 -8.3498 -6.4046 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 1.0457 -0.9894 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3986 0.1391 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6510 -1.7569 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0250 -2.2337 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4651 -2.6017 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4787 -4.8352 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1468 -3.1416 -3.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0089 -4.9696 -4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7191 -9.0351 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5817 -7.2052 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9263 -9.9137 -3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8418 -9.5418 -5.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 25 1 0 0 0 0
+M CHG 2 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)CI
+ OpenBabel08191913493D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9347 0.0518 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1997 -0.8003 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0712 -0.8003 -0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9597 -1.6814 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1957 -0.4533 -3.1282 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4247 0.6430 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9547 0.0518 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5748 -2.3684 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2644 -2.2257 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(N)c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0571 -0.0658 -0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3221 -1.3252 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -1.6177 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4247 -2.7478 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5661 -3.0219 -1.4194 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0960 -3.6361 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0334 -3.4089 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6910 -2.2320 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3252 -4.4016 2.2648 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.3204 -5.4392 2.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3806 -4.1673 3.1063 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.8967 -4.9222 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5471 0.8080 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0771 -0.0658 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0413 -0.9233 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8303 -2.3452 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0938 -3.8888 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5159 -2.0281 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9183 -4.6871 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8413 -5.4666 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4941 -5.5183 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C
+ OpenBabel08191913493D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0100 -0.0799 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5033 -0.1928 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0100 -1.4865 -1.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5200 -2.6284 -1.2006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3252 -3.6493 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7488 -4.6366 -1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6924 -3.5241 -3.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2389 -2.4673 -4.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6061 -2.3421 -5.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8429 -2.5395 -5.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7327 -2.3595 -7.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4353 -2.0637 -7.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2866 -2.0364 -6.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1167 -1.8098 -8.9839 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.6994 -1.8638 -10.0830 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.0167 -0.1928 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6533 -0.9111 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6533 0.8307 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8600 0.6384 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6533 -1.5659 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0800 -1.4865 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7664 -2.7124 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3075 -4.2672 -3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3763 -1.7242 -3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7240 -2.7812 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5240 -2.4414 -8.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3734 0.7179 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3734 -0.2722 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3734 -1.0240 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C
+ OpenBabel08191913493D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
+ 1.0823 0.0185 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5756 1.4162 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0823 2.3890 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5923 1.9782 -2.1132 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6844 0.7030 -2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2343 0.6911 -3.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1673 1.9660 -4.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0316 2.8272 -3.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3142 4.1724 -3.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8398 4.5610 -4.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0300 3.6864 -5.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6970 2.3569 -5.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8116 1.3745 -6.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9895 0.0404 -5.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1093 -0.3740 -4.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2723 -0.0006 -5.1855 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3401 -0.9025 -5.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2560 -1.6762 -6.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4874 0.8604 -4.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4591 0.5277 -2.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0887 1.6901 -7.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6815 1.4180 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7256 -0.2806 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7256 -0.6664 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1523 0.0185 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4944 1.4162 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9323 1.7153 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7256 3.3729 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1523 2.3890 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0598 -0.1506 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1804 4.8703 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1135 5.5870 -4.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4399 4.0529 -6.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9779 -0.6372 -6.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1414 -1.3029 -4.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0379 -0.4957 -5.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3844 1.8860 -4.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4710 0.6957 -3.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5621 -0.4979 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2291 0.9672 -7.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9212 1.6586 -6.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6650 1.2533 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9576 1.1838 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5784 2.4435 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 22 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1cccc(c1)C
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0717 -0.0234 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2979 -0.0234 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0329 1.1979 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6094 1.9174 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2994 3.0418 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3990 3.4578 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8414 2.7673 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1224 1.6278 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0196 3.2606 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7458 1.5962 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9883 3.5840 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9238 4.3381 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4347 1.0783 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7726 2.5009 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7090 3.4933 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4169 4.1390 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1
+ OpenBabel08191913493D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+ -0.4034 1.3935 -3.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0095 0.0825 -4.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2369 1.4010 -5.0735 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6695 -0.6039 -7.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3985 -1.0959 -5.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0844 -0.7603 -4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0771 -0.9832 -8.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4179 -0.5396 -9.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2732 -1.8930 -8.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0984 -3.1019 -9.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3076 -3.7140 -9.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5000 -3.4066 -9.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5928 -2.2327 -8.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4686 -1.5112 -8.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7629 0.5246 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0164 0.5813 -7.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2237 -1.7509 -6.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6491 -1.1369 -3.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1363 -3.5336 -9.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2521 -4.4791 -10.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3479 -4.0421 -9.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5548 -1.8707 -8.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5572 -0.6337 -7.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
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+ 21 34 1 0 0 0 0
+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C
+ OpenBabel08191913493D
+
+ 39 41 0 0 1 0 0 0 0 0999 V2000
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+ -0.1502 -0.2412 -2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7394 -0.2871 -1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6115 -1.4106 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9280 -4.5433 -5.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8570 -3.4358 -5.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4122 0.5146 -2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1484 -1.7227 -3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8058 -7.5455 -4.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9799 -6.8479 -5.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2556 -7.1075 -3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6142 -7.2919 -5.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1occ(c1c1ccccc1)c1ccccc1
+ OpenBabel08191913493D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ 0.2935 0.4910 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2265 0.4910 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9788 0.1513 -2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2810 0.2626 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3137 0.6764 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9702 0.8267 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4778 1.2729 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8911 0.6002 2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7031 1.3302 3.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9021 2.3729 3.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4734 2.9515 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7301 2.3673 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5579 0.9309 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4540 -0.1036 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7014 0.3160 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9174 1.4837 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9619 2.4428 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7712 2.1412 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1421 0.0538 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3141 -0.3823 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2478 1.0156 4.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6047 2.7449 4.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0700 3.8725 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3239 2.7982 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2239 -1.1273 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5271 -0.3598 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7931 1.6692 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1440 3.4426 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0089 2.8883 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)Nc1snc2c1cccc2
+ OpenBabel08191913493D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ 2.3020 -0.0474 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0620 -0.7903 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5009 -2.1870 -3.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4681 -1.3626 -3.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7309 -0.7071 -2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3020 1.3895 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5870 1.3895 2.0195 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2468 2.2046 3.2117 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5625 2.2046 3.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2419 1.5234 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6210 1.8326 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3080 2.4086 3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5786 3.0053 4.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2138 2.8576 4.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2089 -1.8985 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7907 -2.6164 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8823 -0.1243 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0570 0.6711 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1435 1.5823 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3780 2.4083 3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0777 3.5958 4.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6710 3.2726 4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913493D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0251 0.0296 0.0922 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3951 0.0296 0.0922 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1301 1.2989 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2066 1.5184 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0082 2.6243 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5140 3.3357 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7532 2.2116 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3274 4.8179 0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8811 5.8276 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7285 8.1202 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5817 7.9129 3.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7090 6.6204 3.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8128 5.5860 2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4133 0.9072 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9938 2.6845 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2334 4.0240 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8488 2.0705 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5413 7.3035 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8833 9.1266 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3742 8.7134 3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7280 6.4114 4.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9354 0.0613 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4288 1.4859 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9912 1.4859 0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7012 0.9902 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7382 1.7234 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3468 1.2031 -2.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6730 2.0376 -3.4789 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9018 0.0046 -3.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8673 -0.7045 -2.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2872 -0.1986 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0236 -1.1001 -0.8045 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7854 1.8927 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6648 3.0433 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0578 2.6550 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5225 -1.6193 -3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C
+ OpenBabel08191913493D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9909 0.0410 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2618 0.0410 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3918 -0.9076 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8985 -2.0130 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1668 1.2501 -0.9068 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9464 0.9949 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3595 -0.2668 -0.6556 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1232 -1.8855 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0176 1.8932 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6999 2.1013 -0.5984 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5418 -0.3666 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5418 -2.0898 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5418 0.6019 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9685 0.4350 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5418 1.2131 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5418 -1.8460 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5418 -2.9580 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9685 -2.0130 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8131 -2.0756 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6002 -2.0752 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2731 -2.5269 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5892 0.4568 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4080 3.1258 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5781 3.1037 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2642 3.9880 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(c2c1ccc1c2nccc1)F
+ OpenBabel08191913493D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9535 -0.0818 0.0339 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2835 -0.0818 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9682 1.0980 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3578 1.1176 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0727 -0.0461 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4008 -1.2704 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9873 -1.2944 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9728 -3.7048 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3864 -3.7475 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1267 -2.5441 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5224 -2.5877 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1637 -3.8060 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4345 -4.9904 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0698 -4.9729 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4023 -0.0135 0.0359 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4277 2.0214 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8735 2.0551 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2349 -2.5404 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4213 -4.6217 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2331 -3.8420 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9504 -5.9279 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5220 -5.8920 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)CBr
+ OpenBabel08191913493D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9981 -0.0981 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4914 -0.4459 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8675 1.7328 3.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2141 3.5096 2.9705 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6414 0.8719 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6414 -0.8232 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0681 -0.0981 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5786 -0.4459 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8481 -1.4159 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5108 1.4880 4.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9375 1.7328 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)O
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 2.9840 0.0280 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5040 0.0090 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8030 -1.1800 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5820 -1.2290 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -0.0130 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6200 1.1820 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7470 1.1890 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 0.0110 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2953 -0.4601 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3502 -2.0995 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0913 -2.1693 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1556 2.1078 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1268 0.8859 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0677 0.0692 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5943 -1.2408 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9374 -1.8767 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1129 -2.4006 -2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4957 -3.0870 -3.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2316 -1.1473 -1.2223 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.5236 -2.1964 -1.8496 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.4096 -2.6863 -2.5414 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8485 -1.4587 -0.7419 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.7110 0.7429 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4184 -3.8142 -3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4902 -2.5323 -3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 9 1 11 -1 12 1 14 -1 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1c1cc3ccccc3cc1cc2
+ OpenBabel08191913493D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.1364 3.1979 -3.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1
+ OpenBabel08191913493D
+
+ 32 35 0 0 1 0 0 0 0 0999 V2000
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+ 16 30 1 6 0 0 0
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+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)N)C
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0048 0.0211 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5148 0.4403 1.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5983 1.7408 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2319 2.1680 3.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3152 3.5030 3.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7788 4.4358 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1489 4.0279 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0408 2.6994 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8788 5.8534 2.8500 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0573 -0.5433 2.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6481 0.7012 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1158 1.4531 3.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9096 -1.0073 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3550 -0.0501 3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N1[C@@H]([C@H]1c1ccccc1)c1ccccc1
+ OpenBabel08191913493D
+
+ 28 30 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.7790 -0.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.8797 -2.1503 -2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8053 -1.1207 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5630 -2.3391 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7297 -2.9852 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8908 -2.3867 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0436 -1.1552 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9827 -0.5167 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0480 1.4716 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2758 -0.7919 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5825 -2.7542 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6668 -4.0314 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6700 -2.8410 2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 1.0647 0.0459 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1218 -2.4033 -2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3529 -2.4393 -1.6930 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4182 -4.3767 -3.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9978 -3.5426 -7.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3943 -4.8719 -8.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 24 1 26 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2
+ OpenBabel08191913493D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0962 -0.0252 0.0104 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4662 -0.0252 0.0104 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.4620 3.5675 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5235 3.6396 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6941 -1.6989 -3.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CCO)N=O
+ OpenBabel08191913493D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0402 -0.0858 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5336 -0.2963 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5336 -2.7515 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9364 -2.7515 -1.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6714 -3.9355 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5453 -4.4664 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4681 -3.4625 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6464 -1.6077 -0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6836 -0.8759 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2866 -3.6673 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9761 -4.6919 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0803 -5.3282 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9301 -4.7346 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9681 -2.6571 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC=O
+ OpenBabel08191913493D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0537 0.0626 -0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3246 0.0626 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0846 0.9278 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8596 -0.5465 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5496 1.5369 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1
+ OpenBabel08191913493D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ 4.6202 2.1167 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9049 -2.1223 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(=O)O
+ OpenBabel08191913493D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0866 -0.0090 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3766 -0.8642 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1434 -0.8642 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7788 -0.0988 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8534 -1.7195 1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8534 -1.7195 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C
+ OpenBabel08191913493D
+
+ 40 40 0 0 1 0 0 0 0 0999 V2000
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+ -0.6295 -3.4684 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCc2c1cc(C)c1c2ccc2c1cccc2
+ OpenBabel08191913493D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CCCCC=O
+ OpenBabel08191913493D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0119 -0.0947 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2828 -0.0947 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3694 -0.4401 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2
+ OpenBabel08191913493D
+
+ 64 68 0 0 1 0 0 0 0 0999 V2000
+ -2.2123 -0.3520 1.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5715 0.6458 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 37 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)OCc1ncc(n1C)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9056 0.0258 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1706 1.2107 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1003 1.2107 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7033 3.1210 -2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3823 3.9639 -3.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0250 3.2407 -4.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7010 1.9415 -4.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8806 1.8817 -2.9921 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2583 0.6566 -2.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1529 0.7967 -4.8879 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.8918 0.9765 -5.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7486 -0.4712 -4.5623 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.3956 -0.7963 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4445 3.8721 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6557 3.6262 -5.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0221 -0.0386 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C
+ OpenBabel08191913493D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
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+ -0.6039 1.8780 1.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7638 3.7752 4.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(CCCl)C
+ OpenBabel08191913493D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ 2.7963 -0.0538 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1530 -1.8929 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9863 -0.4128 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9863 0.8198 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9864 1.2761 -2.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=CC(=O)c2c1cccc2
+ OpenBabel08191913493D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+ 0.9180 -1.4760 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2350 0.5740 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2860 0.7060 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3430 -0.6890 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5700 -1.3290 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7550 -0.5930 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6790 0.7880 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4500 1.4410 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0989 -1.2816 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1806 1.0591 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6099 -2.3982 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7009 -1.0838 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5810 1.3633 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4108 2.5081 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)Cc1cccc2c1cccc2
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 0.3463 0.7310 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1737 0.7310 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6803 -0.6908 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9725 -0.9194 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7871 -1.7608 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3929 -4.1710 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5303 1.1223 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5303 1.3406 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6173 -0.0929 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4625 -2.4157 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0214 -4.2894 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C
+ OpenBabel08191913493D
+
+ 57 63 0 0 0 0 0 0 0 0999 V2000
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+ 27 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc2c(c1N)nc(cn2)C
+ OpenBabel08191913493D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0542 0.0656 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5642 0.5722 -1.2375 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2809 -0.2783 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2948 -0.9517 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0659 -0.4711 -3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4180 -3.0280 -5.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7880 -2.6614 -4.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6975 -0.9319 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2687 -1.1186 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8759 -2.2119 -8.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -3.5665 -7.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7009 -3.7244 -7.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(=S)SSC(=S)N(C)C)C
+ OpenBabel08191913493D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9594 -0.0777 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3757 1.9347 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9157 2.8666 2.0644 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4575 4.4437 -2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9176 3.5118 -3.8131 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccccc1
+ OpenBabel08191913493D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0136 0.0786 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5403 -0.8811 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0470 -0.5294 -2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5279 -1.5233 -3.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1616 -1.0340 -4.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0192 0.1912 -4.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9536 0.7302 -2.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0136 0.0786 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8970 -1.8518 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5297 -0.8811 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1c2c(ccc3c2OCCO3)nc2c1cccc2
+ OpenBabel08191913493D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ 0.3291 0.8773 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8195 0.3827 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8504 0.7224 2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1767 -3.6023 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7820 -2.9198 1.9422 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3649 2.6143 2.4703 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5000 1.3531 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0421 -0.9669 3.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2395 -3.8294 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2105 -3.9521 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5725 -3.1591 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4192 -4.6444 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4604 5.1383 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCCNC(=O)C(C(CO)(C)C)O
+ OpenBabel08191913493D
+
+ 33 32 0 0 0 0 0 0 0 0999 V2000
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+ 14 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC(C)(C)C
+ OpenBabel08191913493D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9800 -0.0977 0.0073 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2966 0.1601 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2967 -2.2396 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8700 -2.4974 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3233 -0.7649 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3233 -2.4542 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3233 -1.2229 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2966 -1.1311 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8700 -1.8469 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2966 -2.8204 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN([C@H](OC(=O)C)CCC)N=O
+ OpenBabel08191913493D
+
+ 35 34 0 0 1 0 0 0 0 0999 V2000
+ -4.9735 -5.6536 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1047 -5.9880 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3225 -4.9487 -3.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9471 -3.5744 -3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5332 -3.5738 -2.6494 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6881 -2.5861 -3.3358 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -4.5587 -3.3391 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9928 -3.0925 -3.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1335 -3.9633 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5389 -4.4564 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8274 -4.0494 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0969 -2.2420 -4.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3032 0.0046 -5.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1531 -0.0668 -4.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2353 -1.9400 -6.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0852 -0.6441 -6.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0852 -2.0115 -5.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)cccn2
+ OpenBabel08191913493D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+ 0.5621 -0.8355 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1400 -0.1235 2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7211 -1.0039 3.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5292 -3.0712 2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6245 -5.3589 3.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3097 -4.1193 4.0715 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0355 0.0637 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1572 -1.5284 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3060 0.8404 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4538 -4.3685 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6529 -6.4270 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2698 -6.2439 4.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c(ccc2)CC1CO1
+ OpenBabel08191913493D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 2.4310 -0.6990 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.7070 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2590 -1.3940 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4200 -0.6910 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 0.7130 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3026 -2.9131 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0488 -3.3754 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4026 -2.3704 2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5060 -2.9592 1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3597 -1.2290 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2488 2.4561 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3483 -1.2227 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3647 1.2496 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2282 2.4548 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8060 -3.2719 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3045 -3.2982 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5252 -4.3079 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2289 -2.3093 3.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1243 -1.3426 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cnc2c(c1)cccc2
+ OpenBabel08191913493D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9493 0.0600 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4427 -0.7960 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2880 -1.8087 -0.8515 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5927 -0.3395 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4694 1.4733 -4.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5744 5.7378 -4.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)n1ncc(c(c1=O)Cl)Cl
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0770 0.0106 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5703 1.3117 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2511 3.2716 -0.8459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5222 2.7019 -0.4437 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3546 4.1745 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1888 3.1834 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7256 1.8905 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3677 1.6395 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7203 -0.0812 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7203 -0.8136 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1470 0.0106 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4997 1.3117 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9270 1.4035 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7401 5.1670 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1nncc2c1cccc2
+ OpenBabel08191913493D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0615 0.0689 -0.0385 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8415 0.0689 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5212 -1.0703 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8388 -1.0863 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9607 1.1969 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4376 4.3516 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ -2.9460 0.0420 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4480 -0.0120 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7600 -1.1750 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7000 1.1790 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3381 -0.4537 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3028 -0.4448 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2964 -2.1007 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2103 2.1195 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2850 -0.8360 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc(cc1)N)CC
+ OpenBabel08191913493D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 0.4704 1.2539 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1CCCC1
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.6980 0.0340 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9120 -0.0160 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2090 0.7870 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0870 1.1580 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4186 -1.4494 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1155 -1.1037 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1454 1.2034 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0104 1.1637 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4498 1.3244 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3861 2.0631 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O
+ OpenBabel08191913493D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9416 -0.0803 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1752 0.4882 2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4543 1.3954 3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1271 2.7408 3.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2183 5.9049 4.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 28 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
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+ 0.5074 0.3234 -1.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -2.4764 -1.3169 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9689 -2.9411 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1873 -6.7200 1.3110 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3
+ OpenBabel08191913493D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O
+ OpenBabel08191913493D
+
+ 40 39 0 0 0 0 0 0 0 0999 V2000
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+ 18 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1
+ OpenBabel08191913493D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCSC1C(C(C(C(O)C)O)O)O
+ OpenBabel08191913493D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913493D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 18 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=CC1C(C1(C)C)C(=O)O)C
+ OpenBabel08191913493D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9998 0.0733 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4931 1.3362 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6988 2.8164 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(Cl)c(c(c1Cl)O)Cl
+ OpenBabel08191913493D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+ 2.9143 2.0491 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=O)(NC(=O)C)SC
+ OpenBabel08191913493D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9437 -0.0503 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6729 -1.3072 -2.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9307 -3.5738 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7537 -4.2714 -1.3521 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3318 -3.8504 -2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5870 0.7894 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5870 0.0141 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0137 -0.0503 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2403 -4.0998 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6062 -3.7897 -3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1938 -3.0171 -2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0459 -3.5952 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6884 -4.6901 -2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cnc2c(c1)ccc1c2cccn1
+ OpenBabel08191913493D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 3.5010 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8300 -1.5270 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6740 2.0640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4110 0.8570 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7320 -0.3820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4610 -1.5730 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8370 -1.5270 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5050 -0.3070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8140 0.8700 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5709 -0.2977 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3448 1.7986 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1981 2.9974 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1976 2.9972 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9536 -2.5150 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3977 -2.4383 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5749 -0.2910 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0852 -0.0100 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6217 -1.0354 3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2039 0.9165 6.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5864 1.3378 6.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1627 0.2485 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1c(O)c1c(c2)cccc1O
+ OpenBabel08191913493D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ -1.2431 -0.7594 -2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6573 -0.0205 -1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0950 1.2000 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6482 1.0052 -3.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5849 3.5960 -2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5739 3.0843 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0454 3.8432 -0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1599 -2.6102 -4.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6379 -0.7523 -4.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8932 3.2977 -4.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9673 4.5748 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
+ OpenBabel08191913493D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ -1.1852 0.1295 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8894 -0.7772 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2770 -0.7417 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8904 0.1681 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2223 1.0521 1.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8813 1.0258 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1243 1.9884 2.7529 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8368 2.9550 3.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5107 4.2903 3.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8723 5.1130 4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7435 4.7774 5.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6535 2.5641 4.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9276 2.9579 6.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2999 3.2012 7.8354 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0979 3.5898 6.6806 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1294 1.6494 6.5622 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1046 1.9856 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0289 4.6657 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4076 6.0739 4.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1660 5.5025 6.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9851 1.5474 4.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCNCC1
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9864 0.0983 0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2126 0.0983 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0762 1.1107 1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8080 2.1004 2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5049 1.3878 3.8264 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3513 0.5089 3.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5166 1.1161 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1424 -0.0308 4.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7492 -1.0858 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3
+ OpenBabel08191913493D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9476 0.0248 -0.0815 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9076 0.0248 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4142 -1.4083 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0612 -5.3123 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2642 0.5289 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2642 0.5295 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4963 -2.2229 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2504 -4.5958 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6563 0.3473 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9095 -0.4614 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4724 -2.8526 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4200 -5.6142 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7661 -8.0136 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4101 -8.6616 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6842 -6.9339 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(Cl)Cl
+ OpenBabel08191913493D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 0.9534 0.0104 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4468 -1.4119 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0401 -2.4222 1.0771 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3332 -1.4119 -0.2629 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5968 0.4044 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5968 0.6178 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0234 0.0104 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8034 -1.8058 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 4 1 0 0 0 0
+ 2 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O
+ OpenBabel08191913493D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 3.0364 0.0647 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6687 -0.1815 3.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4837 0.7169 2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6394 1.4400 3.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3684 2.2944 2.7340 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5352 4.4123 3.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3897 4.3897 4.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2351 2.9215 4.8441 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2575 2.2403 4.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1691 1.0130 4.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5498 4.8101 3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4724 4.9626 5.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.6422 4.7578 5.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1585 4.6100 4.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8611 2.3946 5.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C=C\c1ccccc1OC
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0288 0.0706 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2997 0.0706 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0597 -1.2352 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4201 -1.2352 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1801 0.0706 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0554 1.4256 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6658 2.3416 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8347 0.9898 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5247 -2.1544 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4702 -0.2244 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0421 1.5112 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1922 3.2656 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2683 2.6906 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4968 -0.4236 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3890 -1.3280 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9479 -0.4531 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNc1snc2c1cccc2
+ OpenBabel08191913493D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0566 0.0731 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5499 -0.6173 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0399 -2.0029 -1.3229 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9959 -3.1969 -2.1091 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6356 -4.3276 -1.8902 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9639 -5.0200 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1619 -4.2237 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0590 -4.7095 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8283 -5.9109 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2457 -6.6690 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1412 -6.2529 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6999 -0.4494 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6999 1.0817 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1266 0.0731 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5201 -0.6173 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9066 -0.0947 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0427 -2.1892 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9140 -4.1317 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5073 -6.2745 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3859 -7.6194 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9828 -6.8661 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C
+ OpenBabel08191913493D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+ 5.3577 -3.5958 3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.3177 -3.8128 6.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9121 0.3756 6.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4489 2.2184 5.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6666 2.1179 4.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C
+ OpenBabel08191913493D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9283 0.0689 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4217 1.3318 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4216 2.5967 -2.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9283 3.8147 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4483 3.8147 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1278 2.6082 -1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5717 -0.7885 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4550 1.3002 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4550 2.2209 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2
+ OpenBabel08191913493D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0452 0.0761 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5385 0.1994 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9146 -2.2856 -3.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8153 -2.6871 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 -5.7488 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8681 -7.1227 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6562 -7.8491 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3867 -7.1792 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6885 -0.8377 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6885 0.9031 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1152 0.0761 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5315 0.1994 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8952 1.1132 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5579 -2.1988 -4.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9846 -2.2856 -3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9651 -4.1010 -5.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2327 -2.8676 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0600 -2.6770 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0656 -1.7418 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1599 -5.2144 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3175 -7.6550 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6982 -8.9162 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9965 -7.7272 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C[C@H](c1ccc(cc1)OC)OC(=O)C
+ OpenBabel08191913493D
+
+ 29 29 0 0 1 0 0 0 0 0999 V2000
+ -0.6879 -3.1595 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6429 -2.2013 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1362 -0.8758 0.6681 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.1293 -0.9468 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3999 -2.0769 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0351 -2.0188 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5493 -0.9561 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2496 -2.1616 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6096 -0.6973 1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2665 -1.6362 3.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5359 -2.6363 2.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7732 -1.4452 4.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3234 -2.9532 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9481 -4.1195 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6543 -2.4076 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4929 -0.0771 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 1.2738 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9648 0.9799 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8990 -3.0202 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4923 -2.9025 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9825 -2.5197 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9911 -2.8960 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3031 -1.9776 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4165 -0.5121 4.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8432 -1.4452 4.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4165 -2.2438 5.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O
+ OpenBabel08191913493D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0197 -0.0285 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5130 -1.4459 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2691 -1.7352 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7758 -3.1526 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0964 -3.4054 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5350 -4.7057 2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9754 -4.9064 2.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4022 -6.3525 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4712 -6.6349 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3756 -7.2769 2.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0709 -7.1928 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4235 -8.1957 1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6579 -5.7567 1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3368 -5.5081 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4676 -6.4809 1.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1093 -4.2209 1.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1585 -6.8790 4.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6630 0.5994 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6630 0.3413 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0897 -0.0285 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7715 -2.2161 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5276 -0.9650 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7767 -2.5901 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3690 -6.5200 2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7663 -7.6513 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1866 -5.9814 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5093 -6.4707 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7380 -8.2836 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8192 -5.9385 4.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)C(=O)C
+ OpenBabel08191913493D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9911 -0.0606 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4844 1.3405 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2463 1.5467 -1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8516 2.4950 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5823 2.2889 1.5571 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3449 3.8961 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6344 -0.7373 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6344 -0.3702 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0611 -0.0606 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7016 4.2057 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7251 3.8961 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7016 4.5728 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 8 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 6 10 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3
+ OpenBabel08191913493D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9729 -0.0813 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4663 -0.0233 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2644 -0.9589 -1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8214 1.1149 -2.2402 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6665 2.1970 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9661 4.5541 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7044 5.6249 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5452 3.0141 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8114 1.9604 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8457 5.9231 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2472 7.9750 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6163 -0.9747 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6163 0.7712 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4814 1.1538 -3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)/C=C\C(=O)O
+ OpenBabel08191913493D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0502 -0.0480 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3402 -1.0460 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9756 -1.9392 1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1798 -1.0460 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8600 -0.0899 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1000 0.9784 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7355 1.8716 -1.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3200 0.9784 -0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0502 -0.0480 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7148 -1.7980 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9300 -0.0899 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8200 1.6812 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCC2=C1C(C)(C)C(C2(C)C)C
+ OpenBabel08191913493D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0059 -0.0521 -0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2768 -0.0521 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9564 1.1118 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3015 1.1196 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0050 -0.0276 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3536 -1.2428 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9868 -1.2681 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7157 -2.9151 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7226 -3.3898 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7075 1.5360 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5953 1.6572 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4960 -0.0131 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8427 -2.2967 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2737 -2.7178 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4782 -3.9363 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8728 -2.2973 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7471 -4.0067 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7247 -3.6932 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCCBr
+ OpenBabel08191913493D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9676 0.0116 0.0939 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7476 0.0116 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2543 0.5160 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7477 -0.3935 2.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4010 -2.2166 2.2412 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1043 -0.9837 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1043 0.6518 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3243 0.5160 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8976 1.5112 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1043 -0.0384 3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6777 -0.3935 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 10 1 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1cc(n(n1c1ccccc1)C)C
+ OpenBabel08191913493D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9933 0.0504 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2642 0.0504 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0669 1.1424 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3373 0.6708 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2691 -0.6324 0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5705 -2.3950 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9261 -3.2176 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6803 -4.5911 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8757 -5.0582 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5057 -4.1775 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8214 -2.8435 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4248 -1.5408 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6074 1.5058 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7601 2.1674 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3484 -2.8480 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1812 -5.3005 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5319 -6.0715 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9625 -4.5322 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4603 -2.1599 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0246 -1.3648 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0092 -1.3646 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0818 -2.5544 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1749 1.2804 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1901 1.2802 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3513 2.5447 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1
+ OpenBabel08191913493D
+
+ 41 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0845 -0.0328 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5778 -1.4338 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8170 -1.5160 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2960 -2.4161 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3996 -3.6909 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7895 -4.1505 -1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5143 -3.2035 -2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8361 -1.7552 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0149 -0.9310 -2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1657 -1.4779 -3.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2576 -2.5967 -4.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0492 -3.6010 -3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4388 -4.9382 -3.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0325 -5.9214 -2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4884 -5.4954 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1765 -7.3284 -2.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5613 -8.3768 -2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2207 -9.6746 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8043 -9.9727 -3.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 -8.9717 -4.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1065 -7.6376 -3.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6266 -6.6013 -4.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2879 -5.3122 -4.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7278 0.2762 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7278 0.6443 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1545 -0.0328 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1385 -2.4411 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7284 -2.0842 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9215 -4.3822 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1831 -1.1404 -3.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3124 -0.7710 -4.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1102 -1.8866 -3.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6869 -2.1881 -4.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7096 -3.0861 -5.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6570 -6.2000 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3999 -8.1668 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7511 -10.4701 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0767 -10.9923 -3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2533 -9.2034 -4.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3028 -6.8433 -5.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6705 -4.5571 -5.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 25 1 0 0 0 0
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+ 22 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)cc(c1)O
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ -1.1220 -2.7240 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5840 -1.3120 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 -0.2180 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9610 1.0870 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 2.2870 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4170 1.2890 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2930 0.2040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7850 -1.0920 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6420 0.3590 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7769 -3.2254 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7783 -3.2483 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1917 -2.6981 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5222 -0.3828 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6960 2.8776 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7047 2.8767 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9002 1.9552 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8069 2.2853 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4564 -1.9251 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0399 1.2764 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1c(Cl)cnn(c1=O)S(=O)(=O)C
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9509 0.0722 0.0487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7309 0.0722 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4295 1.2630 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5403 2.8050 0.0524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7532 1.2708 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4529 0.1485 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8195 -1.0793 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4330 -1.1245 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8194 -2.2374 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7597 -2.5671 0.0589 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6475 -2.6144 -1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6367 -2.6116 1.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6394 -3.9887 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2697 2.2079 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0187 -3.9557 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0263 -3.9577 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2110 -4.8933 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 13 15 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 13 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCC(CC1)NSc1nc2c(s1)cccc2
+ OpenBabel08191913493D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ -1.4310 0.3240 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9870 -1.0590 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4230 -1.3740 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4220 -0.3270 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9930 1.0540 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4210 1.3820 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7466 -0.6360 -0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2536 -2.2318 0.2206 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3394 -2.2557 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3488 -3.3679 2.7026 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4439 -3.1044 4.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4944 -1.7519 4.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4117 -0.7796 2.9746 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6116 -1.3395 5.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6656 -2.3026 6.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6076 -3.6405 6.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4976 -4.0528 5.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3902 0.5465 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4912 0.3338 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9939 -1.0731 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6604 -1.7931 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4220 -1.3744 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7137 -2.3305 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4659 -0.3395 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0086 1.0669 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6684 1.7828 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7030 2.3212 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4323 1.4285 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6982 -0.6225 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6584 -0.3002 5.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7538 -2.0115 7.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6491 -4.3724 7.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4538 -5.0957 4.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 18 1 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
+ OpenBabel08191913493D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9356 0.0702 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4623 -1.2521 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9689 -1.7653 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6339 -3.1913 -1.6503 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6067 -4.2663 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9769 -4.0273 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3730 -2.5909 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4659 -1.5942 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0980 -0.3662 -1.5072 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4665 -0.5759 -1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6715 -1.9649 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9935 -2.4460 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0293 -1.5450 -1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8006 -0.1737 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5101 0.3367 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8029 -4.2581 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5120 -5.2887 0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3114 -3.0988 0.8539 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9356 0.0702 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8189 -1.8872 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6077 -1.2521 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5063 -1.2086 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1888 -3.3473 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2186 -5.2084 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7119 -4.6663 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9069 -4.2435 -3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6397 0.5347 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1842 -3.4938 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0339 -1.9014 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6328 0.4988 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3325 1.3882 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4405 -3.0934 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C1=C(C)C(OC1=O)(C)O
+ OpenBabel08191913493D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9430 0.0598 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4696 -1.2620 -0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8127 -1.9566 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5433 -1.3952 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3060 -3.3716 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9177 -3.7697 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0307 -2.8797 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0828 -5.2325 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1522 -5.5742 -2.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1618 -4.5005 -2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4307 -4.5560 -2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3891 -5.5086 -2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1023 -6.0247 -0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5863 0.4195 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5863 0.6963 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0130 0.0598 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7562 -2.4983 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1872 -2.0649 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9323 -3.4494 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4508 -6.5495 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2112 -5.2382 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4248 -4.9323 -3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2120 -6.9874 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 2.1260 0.0590 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8100 -0.1810 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3370 1.1300 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6050 -0.0270 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1070 -1.2770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2760 -1.3730 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0031 -2.5047 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3558 -2.3596 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9709 -0.9697 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5525 0.0383 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3764 1.1388 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2344 0.7116 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0036 -0.6138 0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2597 1.5437 1.1776 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -6.9885 1.0612 2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4010 2.8583 0.8187 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4692 1.0195 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7862 -0.7185 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6476 0.2127 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5701 -3.4831 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9866 -3.2238 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7653 0.0165 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3305 2.1221 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 16 1 0 0 0 0
+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C
+ OpenBabel08191913493D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9617 0.0629 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4717 1.3350 0.6177 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9983 1.3350 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5050 0.1848 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0150 0.3445 2.8492 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9702 0.4733 3.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5466 0.6114 5.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4647 0.4413 3.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9642 -0.4896 2.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3339 -0.5270 2.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1744 0.3661 3.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6931 1.3413 4.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3067 1.3888 4.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7446 2.2720 5.1552 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5646 3.1090 5.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0009 3.9644 6.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7637 4.7707 7.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1622 4.7733 7.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7488 3.9933 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9756 3.1429 5.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5286 2.2726 4.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9617 1.4947 1.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6050 -0.0534 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6050 -0.7468 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0317 0.0629 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3550 2.2610 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3550 1.2187 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5750 0.1848 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1483 -0.7412 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0122 0.3660 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3090 -1.2068 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7170 -1.2702 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2160 0.3375 2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9393 3.9721 6.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3089 5.4061 8.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7676 5.4005 8.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8124 4.0173 6.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5707 2.3197 4.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6050 0.6850 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0317 1.4947 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6050 2.4207 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 24 1 0 0 0 0
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+ 22 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(Cl)cc(c1)Cl
+ OpenBabel08191913493D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ -2.1920 2.1890 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9490 0.9840 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 -0.3490 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3610 -1.3070 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8280 -2.9800 -0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9780 -0.9800 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3320 0.3500 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3730 1.3610 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0130 0.7710 -0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3886 -0.6181 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7266 -1.7443 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6555 2.3926 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=S)(SCCl)OCC
+ OpenBabel08191913493D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9672 0.0684 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4605 0.2578 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9339 -0.8029 -2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6639 -0.8029 -2.1721 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6639 -1.1022 -0.2985 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6639 -2.4487 -3.5084 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9574 -2.9171 -3.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1183 -3.3726 -2.3864 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3939 -0.8029 -2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8672 -0.1097 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3605 1.3231 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6105 -0.8643 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6106 0.8677 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0372 0.0684 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6095 0.2578 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8172 1.1905 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4530 -2.0895 -4.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9574 -3.7478 -4.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5105 -0.5959 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9372 -0.1097 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2905 1.3231 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7172 1.8454 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7172 1.8093 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cnc2c(c1)cccc2
+ OpenBabel08191913493D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 3.3420 -0.5960 -0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0390 -0.2400 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7390 1.1670 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5030 1.6090 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5360 0.7140 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3310 -0.6920 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0150 -1.1550 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4730 -1.5210 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7310 -0.9880 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9200 0.4010 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8410 1.2320 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0489 0.1081 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5443 1.8714 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2269 -2.1977 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3513 -2.5839 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5805 -1.6377 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9098 0.8075 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9894 2.2916 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCO
+ OpenBabel08191913493D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9481 0.0272 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4414 -0.5453 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9481 -1.9693 -1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4414 -2.8208 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0786 -2.8208 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5519 -3.3556 -1.6305 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5914 -0.5722 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5914 1.0296 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0181 0.0272 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6286 -0.5453 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7981 0.0541 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5914 -2.3723 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0181 -1.9693 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7981 -3.8232 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7981 -2.4178 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4353 -3.4202 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4353 -1.8184 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2186 -2.7954 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 8 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 16 1 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O
+ OpenBabel08191913493D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0454 0.0622 -0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5721 -1.0297 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0788 -0.8958 -2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3574 0.3703 -2.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7869 0.5491 -4.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9571 -0.5666 -4.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7008 -1.9044 -4.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2360 -2.0150 -3.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9341 -3.0297 -5.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7206 -4.4212 -4.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3636 -2.8744 -6.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4798 -1.5307 -7.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3651 -0.4198 -6.2271 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6914 -1.4617 -8.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4873 -0.2443 -9.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1487 -0.0822 -10.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0663 -1.1693 -10.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4356 -2.5307 -10.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0829 -2.6127 -9.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1144 -3.8426 -8.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7514 -3.9896 -7.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3582 -3.5606 -10.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2646 -1.0287 -12.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0454 0.0622 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9288 -1.9466 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4979 -1.0297 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2306 1.2244 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9951 1.5339 -4.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0081 -2.9764 -2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3628 -4.5615 -3.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7008 -4.5283 -4.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9478 -5.1532 -5.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8081 0.5104 -8.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0287 0.8175 -11.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0099 -1.0955 -10.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5493 -2.6488 -11.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4362 -4.7043 -9.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7594 -4.9630 -6.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1866 -3.4504 -10.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3845 -1.0972 -12.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)cc[nH]2
+ OpenBabel08191913493D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 3.1070 -0.5880 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8050 -0.1570 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5070 1.2100 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1740 1.6300 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8220 0.6670 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5600 -0.4760 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8060 -1.1140 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7540 -1.4140 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7430 -0.4710 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1880 0.7780 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8538 0.0770 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2965 1.9312 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0714 2.6711 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9798 -2.1693 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8050 -2.4821 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7925 -0.6790 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7086 1.6550 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC
+ OpenBabel08191913493D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)NS(=O)(=O)c1ccc(cc1)N
+ OpenBabel08191913493D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 0.4423 -1.7143 3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O
+ OpenBabel08191913493D
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+ 24 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=C/C(=O)Nc1ccccc1
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)NCc1ccccc1)Br
+ OpenBabel08191913493D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9399 -0.0614 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5268 -1.4885 0.1819 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2
+ OpenBabel08191913493D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ -2.8690 2.2910 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5110 1.1470 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8370 -0.0260 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3800 -2.3460 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6880 -1.2470 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7340 1.2320 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4212 3.1399 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5431 -1.2175 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3099 -3.1495 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913493D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9473 -0.0597 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2373 1.0924 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8346 1.5606 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3036 0.9531 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4008 1.4574 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0794 2.5702 1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6840 3.1983 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5511 2.7285 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1342 3.3232 -1.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0636 2.8549 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6505 1.6876 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8274 1.2049 -2.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2091 1.8697 -3.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5023 2.9732 -3.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4078 3.4618 -3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7989 0.1006 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7535 0.9889 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9338 2.9384 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2281 4.0443 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3790 0.3577 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0647 1.5275 -3.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8340 3.4559 -4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1018 4.3140 -3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 23 1 0 0 0 0
+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C
+ OpenBabel08191913493D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0589 -0.0807 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5523 -1.5064 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1784 -2.0166 0.7639 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8754 -1.0018 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2862 -0.3806 -4.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1468 -1.1099 -4.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3927 -1.7687 -3.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0436 -0.6213 -8.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9996 -0.8497 -9.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6356 -0.8878 -10.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6981 -0.4380 -8.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3496 -0.1548 -7.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4601 -1.2455 -9.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1289 -0.0807 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5674 -3.2519 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6531 -0.3419 -10.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3865 -0.9634 -6.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1064 0.7513 -7.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3027 -0.0504 -8.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3985 -1.1363 -12.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5158 -1.3940 -9.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4720 -0.3118 -6.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4835 1.1057 -5.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9193 0.8543 -4.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C
+ OpenBabel08191913493D
+
+ 34 37 0 0 1 0 0 0 0 0999 V2000
+ 1.0548 -0.0582 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5815 -0.7898 -1.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.6841 -0.9480 -2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0550 -3.1290 -1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2161 -2.1969 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6625 -2.5219 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7930 -3.1335 -3.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5494 -3.0987 -4.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5295 -6.5587 -5.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4934 -5.1954 -5.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9682 -6.7575 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0548 -0.0582 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2588 -0.2495 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4026 -0.4944 -3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5839 -0.4718 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4257 -5.0716 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6828 -1.3527 -4.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2028 -2.5534 -5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7279 -8.3568 -4.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7296 -7.1421 -3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9421 -7.0947 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2464 -7.1051 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)[N+](=O)[O-])O
+ OpenBabel08191913493D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ -2.8820 0.0360 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4530 -0.0090 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7360 1.1860 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6600 1.2050 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3560 -0.0190 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6510 -1.2390 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7520 -1.2050 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3701 -2.5208 0.0537 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.5960 -2.5358 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6704 -3.6987 0.0611 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7290 0.0300 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3634 0.9345 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4199 -0.8304 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2693 2.1136 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1910 2.1328 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2953 -2.1267 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2593 -0.8176 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC#N
+ OpenBabel08191913493D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 0.9282 -0.0590 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4216 0.6714 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0012 1.2772 2.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5716 0.4357 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5716 -1.0677 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9982 -0.0590 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O
+ OpenBabel08191913493D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0502 0.0727 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3211 0.0727 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0398 1.2884 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3955 1.3011 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1444 0.1040 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4791 -1.1440 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0696 -1.1934 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4250 -2.4269 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1650 -3.5975 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5444 -3.5694 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2228 -2.3447 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6370 -2.2792 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2690 -1.0421 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5458 0.1313 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4602 -3.5570 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8383 -4.7669 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3293 -4.8711 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5999 -4.8469 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5052 2.2153 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9095 2.2396 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3559 -2.4709 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6583 -4.5399 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3382 -0.9993 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0584 1.0706 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5289 -3.5049 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7695 -4.8190 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 26 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c2c1nccc2)S(=O)(=O)O
+ OpenBabel08191913493D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -1.6680 2.0140 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3200 0.6970 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2740 -0.2670 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8940 -1.6210 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5920 -1.9900 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4160 -1.0110 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0500 0.3620 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9450 1.3740 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2420 1.0790 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6950 -0.2620 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7960 -1.2730 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1490 -3.7448 -0.0360 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6663 -4.0509 -1.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6845 -4.0747 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5726 -4.6922 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6330 2.2763 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3094 0.0009 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6516 -2.3765 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9590 1.8732 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7435 -0.4751 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1407 -2.2858 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3279 -5.6617 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 3 17 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 12 13 2 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 15 1 0 0 0 0
+ 15 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C
+ OpenBabel08191913493D
+
+123125 0 0 0 0 0 0 0 0999 V2000
+ 0.9592 0.0605 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4525 -1.2252 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9592 -2.4163 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4525 -2.3217 1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0175 -2.3217 1.6621 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7525 -3.3798 2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0234 -3.3798 2.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9925 -4.4739 3.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1186 -5.2309 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8691 -4.2707 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6414 -6.3250 2.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1474 -3.8712 4.1428 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3435 -4.2384 5.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3871 -3.7174 6.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4202 -5.2412 5.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7340 -4.7335 5.5133 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7752 -5.7033 5.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0003 -3.4510 6.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1448 -6.5673 5.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2137 -7.0923 5.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2215 -7.5702 5.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7525 -1.2636 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl
+ OpenBabel08191913493D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1
+ OpenBabel08191913493D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl
+ OpenBabel08191913493D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C
+ OpenBabel08191913493D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
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+ -1.4133 -0.7834 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1CC1Cc1ccccc1
+ OpenBabel08191913493D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@H](C(=O)O)CS/C(=C/Cl)/Cl
+ OpenBabel08191913493D
+
+ 18 17 0 0 1 0 0 0 0 0999 V2000
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+ -1.2794 -0.2235 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCOC(=O)c1ccccc1C(=O)OCC=C
+ OpenBabel08191913493D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)Nc1ccc(c(c1)Cl)Cl
+ OpenBabel08191913493D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc2c1c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913493D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913493D
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+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 12 13 2 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 27 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 28 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)Cc1cccc2c1cccc2
+ OpenBabel08191913493D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0199 0.0402 -0.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2849 -0.9684 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9860 -0.9684 -0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0449 -2.0114 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9187 -1.3179 -2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7376 -2.0308 -3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4963 -1.3674 -4.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4164 -0.0076 -4.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5335 0.7576 -3.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7762 0.0851 -2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9086 0.8732 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7919 2.2109 -2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5296 2.8823 -3.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3772 2.1385 -4.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5099 0.7400 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0399 0.0402 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6600 -2.5893 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3495 -2.6557 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8020 -3.0945 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1303 -1.9266 -5.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0355 0.4921 -5.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3423 0.4038 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1176 2.7703 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4393 3.9407 -3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9292 2.6346 -4.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 2 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 19 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N
+ OpenBabel08191913493D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9209 -0.0151 -0.0593 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2909 -0.0151 -0.0593 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9040 0.7464 0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0259 -0.9282 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0152 -1.6774 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8230 -2.4107 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4952 -2.6804 -2.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4649 -1.9537 -3.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7125 -1.1170 -2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2002 -3.7068 -3.2639 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4402 -4.9674 -2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2306 -5.5172 -3.8758 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5195 -4.6009 -4.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8463 -3.4110 -4.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9724 -2.2694 -5.1971 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7295 -2.3111 -6.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3701 -3.4457 -6.7027 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2907 -4.5838 -5.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0013 -5.7933 -6.4194 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1557 -1.6995 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7649 -2.7719 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2414 -2.0377 -4.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8664 -0.6131 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0512 -5.4760 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8268 -1.4283 -6.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9380 -6.6502 -5.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5576 -5.7755 -7.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 20 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 18 2 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 25 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 26 1 0 0 0 0
+ 19 27 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc2n(C)c(nc2c2c1nccn2)N
+ OpenBabel08191913493D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0983 -0.0097 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5916 0.5271 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7281 1.8325 1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4094 2.3941 2.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4911 3.6952 3.2284 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9626 4.8175 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0681 3.7917 4.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3064 2.4376 4.9406 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0733 1.6194 3.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2520 0.1777 3.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0832 -0.3724 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0698 -1.7396 2.1653 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5567 -2.5408 3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8860 -2.0012 4.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7376 -0.6520 4.6524 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0004 5.0143 5.3336 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7416 0.6113 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7416 -1.0087 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1683 -0.0097 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1003 2.4687 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1831 5.5447 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8162 5.2664 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2318 4.4584 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6820 -3.5897 3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2588 -2.6390 5.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3347 4.9688 6.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2886 5.9082 4.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 20 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 12 13 2 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(N(C)C)Nc1ccc(c(c1)Cl)C
+ OpenBabel08191913493D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0766 0.0504 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3475 0.0504 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0825 -1.1138 0.4753 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5525 -1.1138 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3475 -2.2780 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0825 1.2146 -0.5549 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3475 2.3788 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2449 2.9580 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5585 4.0239 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9378 4.5669 -2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0299 3.9678 -2.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7360 2.9032 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5397 4.5636 -4.4383 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1746 5.7496 -2.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9092 -1.2216 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9092 -1.9285 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9092 -0.1913 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7324 -1.9764 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7324 -2.6833 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0429 -3.0218 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1025 1.2146 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9246 2.5727 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2786 4.4423 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5745 2.4862 -2.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8441 6.5727 -2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2331 5.4583 -3.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6188 6.0417 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 4 15 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 20 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 8 9 2 0 0 0 0
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+ 10 11 2 0 0 0 0
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+ 12 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4
+ OpenBabel08191913493D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
+ -0.9026 -1.2168 -0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5174 -1.2168 -0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.4950 -5.1589 3.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0521 -4.2357 2.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0377 -2.7718 3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5174 -1.7720 2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0241 -2.1928 0.7965 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.4441 -2.1928 0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5936 -0.5062 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2027 -0.0827 3.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1835 1.2333 4.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4681 2.4803 4.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2955 3.5503 5.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1481 3.3555 6.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4888 1.9828 6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3134 0.9467 5.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5563 -0.3149 6.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2304 -0.9808 4.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3127 -2.3979 4.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0648 -0.7304 7.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2420 0.1826 8.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9482 1.6154 8.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2257 -2.1552 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8741 -0.2336 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7801 -4.8545 4.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2331 -4.5402 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6674 -3.1760 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6984 -2.6303 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9420 0.2198 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8348 2.7277 3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5452 4.5495 4.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2571 4.1742 7.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6604 -3.1277 5.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2872 -1.7585 7.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6111 -0.1249 9.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1068 2.3349 8.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 2 7 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC[Si](C=C)(C)C
+ OpenBabel08191913493D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9273 0.0283 -0.0626 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7073 0.0283 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3306 1.6480 0.6339 Si 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7073 1.8546 2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5914 1.9759 3.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2006 1.6480 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7073 3.0609 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0640 -0.7802 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0640 -0.0900 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6553 1.8776 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2347 2.0941 4.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6433 1.9529 3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5573 1.5297 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5573 2.5747 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5573 0.8395 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0640 2.9427 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6373 3.0609 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0640 3.9877 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
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+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2
+ OpenBabel08191913493D
+
+ 33 38 0 0 1 0 0 0 0 0999 V2000
+ 4.5790 -0.0220 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0460 1.2630 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6980 1.4620 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3590 -0.9500 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7560 -1.1260 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4880 -2.0610 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1410 -1.8690 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4030 -0.5730 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4260 0.5460 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0830 1.7980 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.6140 2.6647 1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4010 2.0500 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.3640 0.9400 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8660 -0.3800 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7520 -1.4570 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2531 -2.8080 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7391 -3.0089 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1160 -1.2160 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6030 0.0820 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7400 1.1590 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6408 -0.1540 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7038 2.1069 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3036 2.4567 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1751 -2.1105 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8870 -3.0538 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8691 2.0434 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5829 2.5749 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9212 -3.6437 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3318 -3.9981 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7999 -2.0389 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6596 0.2507 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1256 2.1571 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1cccc(c1)C
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0695 -0.0079 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6128 -0.2261 -1.3446 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5680 -0.4148 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6732 -1.2511 -2.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5642 -1.4367 -3.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3587 -0.7622 -4.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2725 0.0809 -4.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3863 0.2380 -3.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0695 -0.0079 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3900 -0.2576 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8311 -1.7509 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4017 -2.0928 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0581 -0.8948 -5.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5433 0.8872 -3.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1485 0.5637 -6.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1254 1.8751 -5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8785 0.5542 -6.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNc1nc(NCC)nc(n1)Cl
+ OpenBabel08191913493D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0666 0.0550 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5599 1.4103 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0499 2.4557 -0.3938 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0946 3.2985 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9598 3.8185 -0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8346 4.4584 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0312 5.0219 -0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2293 4.8693 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3092 6.2421 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6977 4.6294 -2.6357 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5818 4.1139 -3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3521 3.4284 -2.4760 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2956 4.4003 -4.7985 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7099 -0.1381 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7099 -0.7059 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1366 0.0550 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5101 1.4103 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9166 1.6034 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0527 2.5963 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7240 5.5187 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1390 4.3359 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4077 4.3254 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1308 6.7860 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4534 6.1310 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3995 6.7755 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CC2CCc3c(C42C(C1)O4)cccc3
+ OpenBabel08191913493D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0329 -0.0074 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5262 -1.4153 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0329 -1.8874 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2219 -3.1365 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8085 -3.7361 3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9366 -2.6836 4.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9076 -1.3341 4.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7321 -0.8015 2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7011 -0.3274 2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5262 0.4648 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0342 -0.4132 5.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1977 -0.8413 6.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2225 -2.2094 6.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0828 -2.0926 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8049 -2.8772 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2813 -3.8500 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1547 -4.5070 3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7760 -4.1401 3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8308 0.0519 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5438 0.4648 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8829 1.4558 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0061 0.6339 4.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3034 -0.1277 7.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3411 -2.5514 7.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1144 -4.1635 5.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)Oc1ccccc1
+ OpenBabel08191913493D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0638 -0.0648 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 -0.0918 1.4273 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2714 1.0011 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6950 0.9777 3.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6144 2.0829 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4308 3.1387 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4272 3.6080 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9617 4.8593 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8308 5.3893 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8756 4.8368 3.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2170 3.6885 2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7071 0.8185 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7071 -0.9285 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1338 -0.0648 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8202 -0.8689 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7622 3.0729 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5102 5.4148 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4395 6.2071 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6375 5.3054 4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5257 3.2332 3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O
+ OpenBabel08191913493D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8739 0.7835 -1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6073 1.8587 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0815 2.5816 -1.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6598 1.9532 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9152 0.9174 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7568 0.7703 2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3773 1.7048 3.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1380 2.7427 2.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2931 2.8849 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8657 -1.3574 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5180 -2.2281 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9486 -3.5403 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7437 -3.9762 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0906 -3.1120 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6374 -1.7904 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1570 -5.2635 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1790 -0.0316 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2668 1.6233 4.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6089 3.4396 3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8773 3.6804 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9112 -1.8885 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6627 -4.2179 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6790 -3.4549 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8942 -1.1051 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8960 -5.8541 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 22 36 1 0 0 0 0
+ 23 37 1 0 0 0 0
+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1c(F)c(F)c(c(c1Cl)F)Cl
+ OpenBabel08191913493D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0420 -0.0370 0.0829 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3720 -0.0370 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0706 1.1538 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4062 2.3059 0.0860 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3943 1.1616 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0363 2.3264 0.0794 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0939 0.0393 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4606 -1.1885 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0741 -1.2337 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2147 -2.7925 0.0720 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1711 -2.3128 0.0917 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8724 0.1115 0.0966 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 9 2 0 0 0 0
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+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=Cc1ccc(cc1)N
+ OpenBabel08191913493D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9337 0.0035 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2535 -0.4936 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2665 -0.4936 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9630 0.6443 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3410 0.6338 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0595 -0.4899 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3441 -1.6229 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9611 -1.6282 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4075 -0.4847 -1.1587 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3987 0.3945 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0037 0.0035 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7885 -0.8847 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4294 1.5190 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8715 1.4967 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8741 -2.4928 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4259 -2.5015 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9192 -1.3114 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9158 0.3458 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 1 11 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC
+ OpenBabel08191913493D
+
+ 84 89 0 0 1 0 0 0 0 0999 V2000
+ 0.9281 0.0678 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4547 1.2414 -0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9653 1.2413 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6346 0.0303 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0049 -0.0471 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7058 1.1615 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0260 2.4047 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6344 2.4520 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9757 3.3850 -0.7398 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2238 2.8220 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1194 1.4765 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2931 0.5330 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5369 1.2607 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6159 2.5964 -0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5472 3.5521 -0.7468 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -6.5135 4.7227 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9094 5.2912 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -8.7758 4.1679 0.9846 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -8.6786 2.8679 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9496 8.5772 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8336 7.4723 0.3406 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -9.2631 6.9827 1.6617 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -7.8591 6.4446 1.4391 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -7.6798 7.5330 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 44 84 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(C(F)(F)F)C(F)(F)F
+ OpenBabel08191913493D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9314 -0.0721 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4581 -1.4050 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5214 -1.7120 2.1927 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6119 -1.4050 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+M CHG 6 5 1 7 -1 10 1 12 -1 15 1 17 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C
+ OpenBabel08191913493D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/C1OC(=O)C=CC1O
+ OpenBabel08191913493D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ -3.7803 -2.1362 4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2209 1.1524 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-]
+ OpenBabel08191913493D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCSCS1
+ OpenBabel08191913493D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.2310 -1.1980 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0390 -1.8180 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2930 -1.1810 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4750 0.5700 -0.1760 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2842 -1.2498 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C
+ OpenBabel08191913493D
+
+ 60 63 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1c2ccccc2nc2c1cco2
+ OpenBabel08191913493D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C
+ OpenBabel08191913493D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1
+ OpenBabel08191913493D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C(Sc1ccccc1)CSc1ccccc1
+ OpenBabel08191913493D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0713 0.0698 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4680 -1.4316 -0.8169 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0713 -1.4799 -2.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2249 -2.7029 -3.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9780 1.6118 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6575 0.4052 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0365 0.5159 2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9941 2.7988 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8193 -3.6145 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5457 -1.5486 -6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5053 0.1104 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9213 -0.7486 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4933 3.7405 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
+ OpenBabel08191913503D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6470 0.0007 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2773 2.7772 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3766 3.8233 0.7895 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2574 4.6143 0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5507 3.9808 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1471 2.8470 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3176 4.6837 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2357 1.8470 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913503D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0420 -1.0910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7422 -8.8346 -0.3536 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6561 0.9627 -0.0333 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9032 1.8355 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8832 1.7919 -1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4089 2.1882 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6775 -0.0262 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 29 2 0 0 0 0
+ 28 30 2 0 0 0 0
+ 28 31 1 0 0 0 0
+ 31 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cn[nH]2
+ OpenBabel08191913503D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0380 -0.0898 -0.0220 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4080 -0.0898 -0.0220 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1430 -0.8183 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6635 -0.6355 -2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3447 -1.1713 -3.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5138 -1.8939 -3.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9865 -2.0649 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2864 -1.5203 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1786 -2.8273 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3950 -2.5336 -3.9628 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6195 -1.6416 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8003 -3.1373 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3070 -2.5847 -4.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)OCC1c2ccccc2-c2c1cccc2
+ OpenBabel08191913503D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0404 0.0275 0.0872 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8204 0.0275 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1817 -4.1991 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5300 -2.8698 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3071 -0.1382 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8930 -4.9499 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2
+ OpenBabel08191913503D
+
+ 38 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9814 -0.0665 -0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5081 -1.4050 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8266 -0.7180 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7193 0.5935 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3260 0.2595 2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2238 -1.3275 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3063 -3.7150 2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0503 -3.8765 3.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4146 -2.7598 4.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9966 -1.4653 3.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3622 -0.3529 4.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9238 1.0422 4.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1111 -0.5281 5.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5222 -1.8002 6.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1866 -2.9018 5.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6211 -4.2075 5.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4126 -4.3496 7.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8471 -5.6553 7.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3138 -1.9509 7.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9814 -0.0665 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5478 -1.1119 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0363 -4.5717 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3586 -4.8562 3.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1449 1.0872 4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3140 1.2646 3.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2938 1.7568 4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3880 0.3222 6.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3560 -5.0719 5.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6777 -3.4851 7.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5820 -6.5198 6.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6335 -2.9237 7.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(CCCC(c1cccnc1)O)C
+ OpenBabel08191913503D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9633 0.0757 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1894 0.0757 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8994 -0.1632 1.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1644 -0.4106 2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5316 -1.7829 3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0260 -1.8369 3.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3932 -0.7743 4.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6332 -1.0301 5.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4851 -2.3347 6.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8242 -2.5068 7.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 -1.4003 7.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4754 -0.1520 7.5318 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1103 0.0221 6.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7893 -0.8248 4.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3694 -0.1632 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4229 0.3374 3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1124 -0.3726 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9966 -1.9630 3.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2731 -2.5309 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2845 -2.8029 3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5610 -1.6568 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1347 0.1917 3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8671 -3.1715 5.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6816 -3.4868 7.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8690 -1.5470 8.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2154 1.0148 5.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0309 -1.7276 4.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7261 -0.9222 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7261 0.7918 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7261 -0.3593 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 16 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 18 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 22 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 25 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br
+ OpenBabel08191913503D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0111 0.0929 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2820 0.0929 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2203 1.3072 -0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9646 2.5785 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6553 2.3053 -2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4662 1.4466 -2.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2359 -0.0389 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8878 -0.7475 -1.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0663 -0.4708 -2.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6059 0.6437 -3.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0654 1.8992 -2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4194 3.0733 -2.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7140 0.4894 -4.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6587 2.0686 -4.8573 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1567 -0.7791 -4.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4801 -1.8959 -4.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3730 -1.7388 -3.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5817 -3.3163 -2.5790 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0956 -3.6928 -4.5367 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7338 -0.9952 -5.6673 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4942 0.8485 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3721 1.5822 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4733 -0.6637 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2015 -1.0972 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9463 -2.4521 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1475 -3.0666 -0.4052 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9598 -3.3748 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2352 -2.9368 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4877 -1.5854 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2890 -0.9678 1.1967 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6753 -4.2350 0.8955 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5928 -5.2926 0.1093 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1308 3.0710 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8302 3.2035 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4693 3.2307 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4892 1.8128 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 24 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 33 1 0 0 0 0
+ 4 34 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 35 1 0 0 0 0
+ 5 36 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 17 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 20 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 19 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 23 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 29 2 0 0 0 0
+ 24 25 2 0 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 27 28 2 0 0 0 0
+ 27 32 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 28 31 1 0 0 0 0
+ 29 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O
+ OpenBabel08191913503D
+
+ 74 78 0 0 0 0 0 0 0 0999 V2000
+ 1.0364 -0.0537 -0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5631 1.0363 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 0.8992 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 0.8992 2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 0.8992 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 0.8992 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 0.8992 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 0.8992 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 0.8992 2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 0.8992 2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 0.8992 2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0364 -0.0537 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9198 1.9542 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5069 1.0363 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 35 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 36 1 0 0 0 0
+ 2 37 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 31 1 0 0 0 0
+ 3 38 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 29 1 0 0 0 0
+ 5 39 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 40 1 0 0 0 0
+ 8 41 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 42 1 0 0 0 0
+ 9 43 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 44 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 45 1 0 0 0 0
+ 12 46 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 47 1 0 0 0 0
+ 13 48 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 49 1 0 0 0 0
+ 15 50 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 51 1 0 0 0 0
+ 16 52 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 53 1 0 0 0 0
+ 17 54 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 24 1 0 0 0 0
+ 18 55 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 56 1 0 0 0 0
+ 20 57 1 0 0 0 0
+ 20 58 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 59 1 0 0 0 0
+ 21 60 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 61 1 0 0 0 0
+ 22 62 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 63 1 0 0 0 0
+ 23 64 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 25 65 1 0 0 0 0
+ 25 66 1 0 0 0 0
+ 25 67 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 26 28 1 0 0 0 0
+ 28 68 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 29 34 1 0 0 0 0
+ 29 69 1 0 0 0 0
+ 30 31 1 0 0 0 0
+ 30 33 1 0 0 0 0
+ 30 70 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 31 71 1 0 0 0 0
+ 32 72 1 0 0 0 0
+ 33 73 1 0 0 0 0
+ 34 74 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCN([C@H](C1)C)N=O
+ OpenBabel08191913503D
+
+ 21 21 0 0 1 0 0 0 0 0999 V2000
+ 0.9540 -0.0630 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1802 -0.0630 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8902 1.0176 0.6496 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0710 1.5520 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9261 3.0330 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6282 3.7726 0.9375 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4947 3.2187 1.6781 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.7124 1.7272 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1301 3.5021 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3638 4.9092 1.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0588 5.4801 2.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9194 1.4043 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2021 1.0407 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8521 3.3957 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1298 3.1842 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4571 3.7210 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5993 1.6023 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8614 1.3253 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3495 3.1169 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0036 4.5580 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0887 3.0283 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 16 1 1 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cccnc1
+ OpenBabel08191913503D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 0.6770 1.2160 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4420 0.0470 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7650 -1.1660 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6110 -1.1650 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3480 -0.0500 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7010 1.1260 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1549 2.1732 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5113 0.0847 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3063 -2.0889 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1180 -2.1070 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2752 2.0288 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCBr
+ OpenBabel08191913503D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0755 0.0653 -0.0059 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8555 0.0653 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3622 0.3988 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7089 -0.9425 2.6589 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2122 -0.9018 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2122 0.7975 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4322 0.3988 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0056 1.3659 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1
+ OpenBabel08191913503D
+
+ 36 42 0 0 0 0 0 0 0 0999 V2000
+ -3.5800 1.1270 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9340 2.3480 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5530 2.4220 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9268 3.7189 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8938 3.7489 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5240 2.4540 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7320 1.3090 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7460 1.2860 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4280 0.0440 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8240 -0.0190 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5181 -3.7283 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8160 -2.4708 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3760 -2.4500 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6950 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7060 -1.2180 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4240 0.0680 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8190 0.0090 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5670 1.1600 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9110 2.3710 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4791 -1.2710 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8452 -2.4259 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4050 -2.4270 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7170 -3.6210 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6690 -3.6330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6487 1.0754 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5104 3.2495 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5287 4.6036 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4928 4.6355 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9698 -4.6471 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3644 -1.5520 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6361 1.1173 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4858 3.2735 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9007 -2.1712 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3808 -3.3522 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2564 -4.5451 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1930 -4.5659 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 35 1 0 0 0 0
+ 24 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9006 -0.0024 -0.0109 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6806 -0.0024 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3161 0.4979 0.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4406 -0.6007 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4488 -1.5034 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2346 -1.8711 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8743 -1.6976 -3.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0936 -0.3421 -2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4822 -0.4647 -4.8623 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.1312 -0.9093 -5.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4352 0.3877 -5.0949 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.5432 -2.4893 -1.7482 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.9195 -2.6701 -0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3423 -2.8634 -2.7962 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.6180 -1.8879 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3746 -2.1964 -4.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2346 0.2643 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 13 15 1 0 0 0 0
+M CHG 4 10 1 12 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CCc1ccccc1[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9617 0.0586 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2227 0.0586 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7427 0.0586 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2494 0.3311 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6091 -0.7289 2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7283 -0.3852 3.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8555 0.8485 4.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5505 1.8531 3.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2940 1.5837 1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0668 2.6923 0.9785 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.1067 3.8510 1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8105 2.4307 -0.3417 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.0994 -0.8951 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0994 0.8203 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7811 -1.7180 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7145 -1.1801 4.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1798 1.0510 5.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5110 2.8636 3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O
+ OpenBabel08191913503D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9816 0.0615 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2466 -0.2890 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0243 -0.2890 1.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9816 -0.6396 2.3710 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1764 -1.6858 2.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5539 -1.6905 2.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2407 -0.6643 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5560 0.3845 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1824 0.4152 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5666 1.4793 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3161 -2.8341 3.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9657 -2.9021 5.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5210 -3.1278 5.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1822 -3.1935 6.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5636 -1.8845 7.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6884 -3.4269 6.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9444 -4.3372 7.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9598 -4.0570 2.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4716 0.3047 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0016 0.0615 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4716 -0.8828 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6528 -2.4950 3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3105 -0.6776 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0955 1.1737 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1098 2.2132 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3676 -2.6698 3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5022 -3.7071 5.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2342 -1.9806 5.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0096 -2.3603 4.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0271 -1.0794 6.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3170 -1.9323 8.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6152 -1.7202 7.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4200 -4.3484 6.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4418 -3.4747 7.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1519 -2.6218 6.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6759 -5.2586 6.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9960 -4.1729 7.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6978 -4.3850 8.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9770 -4.2106 3.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCC(CCC=C(C)C)C
+ OpenBabel08191913503D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9537 -0.0665 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4803 -1.0407 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9870 -2.4134 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5070 -2.4134 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0137 -2.0834 1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5070 -3.1262 2.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0137 -4.4989 2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7958 -5.2181 3.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3025 -6.5908 2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1630 -4.6489 4.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0137 -3.7861 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9537 -0.0665 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8370 -0.8084 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5897 -1.0407 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6303 -3.1474 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6303 -2.6457 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8637 -1.6793 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0837 -2.0834 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6570 -1.1171 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8637 -2.8939 3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4370 -3.1262 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7552 -4.8995 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3725 -6.5908 2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9458 -7.3248 3.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9458 -6.8231 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6980 -3.7314 4.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2713 -4.4654 5.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7782 -5.3493 5.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6570 -4.0184 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0837 -3.7861 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6570 -4.5201 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913503D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0327 0.0033 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5594 -0.5846 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0660 0.2157 -2.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8133 1.5841 -2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2670 2.1995 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0942 2.3442 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6410 1.7331 -4.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8965 0.3541 -4.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6021 -0.3945 -3.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8551 -1.7918 -3.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4216 -0.2509 -5.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6334 -1.5029 -5.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7335 0.4012 -6.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8540 2.4503 -8.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3819 1.7539 -9.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5948 0.3753 -9.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2719 -0.2975 -7.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0327 0.0033 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9160 -1.5910 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5106 -0.5846 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0639 1.6495 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8935 3.3952 -3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6441 -2.3311 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6918 3.5046 -8.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6331 2.2635 -10.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0088 -0.1649 -9.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4381 -1.3517 -7.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C
+ OpenBabel08191913503D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9489 -0.0263 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4422 -0.0923 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9156 -1.2813 -2.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3117 -1.5118 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1375 -0.6539 -1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8183 -2.7845 -2.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5922 -0.8758 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5922 0.8696 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0189 -0.0263 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6278 -0.0923 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7989 0.7572 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4616 -3.6340 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4616 -2.8310 -3.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8883 -2.7845 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 8 1 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CN(C(=N)N[N+](=O)[O-])N=O)C
+ OpenBabel08191913503D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9305 -0.0556 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4238 1.1364 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9305 1.0434 -2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4405 -0.1993 -2.8848 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4047 -0.1422 -4.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8432 -1.2544 -4.6354 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7598 1.1575 -4.6740 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2864 2.3579 -4.0812 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.5827 3.4420 -4.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5012 2.3047 -2.9615 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7835 -1.4548 -2.3170 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0962 1.1364 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 -0.9601 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 0.0098 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0005 -0.0556 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7805 2.0409 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 1.8825 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0005 1.0434 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5968 -2.1563 -4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3462 1.1971 -5.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4529 1.2018 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4529 1.9755 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4529 0.2318 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 24 1 0 0 0 0
+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)Cc1c[nH]c2c1cccc2
+ OpenBabel08191913503D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9525 0.0601 -0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2425 0.8004 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8780 1.4630 1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2775 0.8004 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7841 1.3600 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7374 2.7445 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3256 -0.3938 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=O)C(=C1)Cl
+ OpenBabel08191913503D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0908 0.0026 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3617 0.0026 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 4.1217 1.6644 5.2649 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC#N
+ OpenBabel08191913503D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0790 -0.0603 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5723 1.2729 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4977 1.2728 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C
+ OpenBabel08191913503D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ 20 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1C=CC2C(C=C1)O2
+ OpenBabel08191913503D
+
+ 14 15 0 0 0 0 0 0 0 0999 V2000
+ -0.5070 -1.4620 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8510 -1.2410 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1325 1.2340 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5051 -0.9197 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc2c(n1C)ccc1c2nccc1
+ OpenBabel08191913503D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.6314 1.6603 -0.7314 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9637 3.3094 -2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8431 4.0295 -1.5747 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6966 4.9869 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6880 5.2391 -3.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8509 4.5621 -4.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3665 5.5296 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3468 5.9745 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8542 4.7643 -5.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
+ OpenBabel08191913503D
+
+ 88 93 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C
+ OpenBabel08191913503D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1OC2c3c(C1c1c2cccc1)cccc3
+ OpenBabel08191913503D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3
+ OpenBabel08191913503D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC/C=N\O
+ OpenBabel08191913503D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N
+ OpenBabel08191913503D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSC(/C=N\O)(C)C
+ OpenBabel08191913503D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ -0.5071 -2.3660 3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(=C)Br
+ OpenBabel08191913503D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9888 0.0702 0.0704 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7688 0.0702 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8020 -1.4855 2.6607 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1255 0.0719 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4
+ OpenBabel08191913503D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br
+ OpenBabel08191913503D
+
+ 24 24 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
+ 14 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCOC(=O)c1ccccc1C(=O)OCCOC
+ OpenBabel08191913503D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1OC1(C)C
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O
+ OpenBabel08191913503D
+
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F
+ OpenBabel08191913503D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC1OC(=O)C(=C1Cl)Cl)C
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC
+ OpenBabel08191913503D
+
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C
+ OpenBabel08191913503D
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+ 35 99 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl
+ OpenBabel08191913503D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0664 -0.0592 0.0457 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4364 -0.0592 0.0457 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1714 -0.4894 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6427 2.3777 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9154 -0.8402 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O
+ OpenBabel08191913503D
+
+ 32 32 0 0 1 0 0 0 0 0999 V2000
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C
+ OpenBabel08191913503D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6470 0.0007 0.0118 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1520 -0.7268 1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2330 1.6602 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2773 2.7772 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1940 2.8363 -0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5253 4.0477 -0.4506 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2445 4.6220 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3879 3.8586 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4468 4.2135 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8210 5.9320 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2357 1.8470 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3904 4.2883 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5006 3.4548 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6564 5.8286 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9725 -0.0669 -0.0690 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9325 -0.0669 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4392 -1.4024 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9663 -3.8735 1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3020 -2.7159 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0732 -1.4915 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9165 -2.7824 3.5279 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 5.1246 -3.8705 4.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2892 0.0861 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2892 0.7201 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8068 -2.4945 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7869 -4.6140 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2502 -4.8331 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4089 -0.6017 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc(cc2)[C@@H]1CO1
+ OpenBabel08191913503D
+
+ 23 25 0 0 1 0 0 0 0 0999 V2000
+ 2.4310 -0.6990 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.7070 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2590 -1.3940 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7387 -1.4463 -0.0431 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.3605 -2.4469 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6985 -2.9440 -0.3535 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3597 -1.2290 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2488 2.4561 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2708 -2.4645 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2897 -2.4634 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3647 1.2496 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2282 2.4548 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1349 -0.5237 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2433 -2.6596 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4237 -2.4981 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 21 1 6 0 0 0
+ 12 13 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
+ 1.0776 -0.0457 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6043 -0.4632 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1110 0.4926 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1110 0.4926 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1110 0.4926 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1110 0.4926 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1110 0.4926 -2.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 3 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0776 -0.0457 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9610 -1.4505 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4657 -0.4632 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 27 1 29 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCSCn1cc[n+](c1)C
+ OpenBabel08191913503D
+
+ 47 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9417 -0.0774 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4350 1.3289 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4350 1.8061 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0850 1.8061 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5917 3.2124 -1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0850 4.1542 -2.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5917 3.6896 -4.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1117 3.6896 -4.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6184 5.0960 -4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0150 6.2174 -5.3070 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2050 6.2174 -5.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7150 6.6667 -3.9959 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2398 5.8928 -2.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0103 6.7137 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3289 7.9297 -2.2696 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.7683 7.9319 -3.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2225 9.1141 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5850 -0.4045 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6350 1.3289 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5850 3.2606 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4417 1.4791 -3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4417 1.1431 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6617 3.2124 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2350 3.5395 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4417 5.1442 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0150 4.1542 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2350 4.3526 -5.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2350 2.6996 -4.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4684 3.3626 -5.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4684 3.0267 -3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6884 5.0960 -4.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2617 5.4230 -3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8484 5.2274 -5.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8484 6.8804 -6.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0799 4.8351 -2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3696 6.4157 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1026 8.7877 -4.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4422 9.8234 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1893 9.5570 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 16 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9506 0.0631 -0.0598 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3206 0.0631 -0.0598 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9337 -0.9019 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0556 1.2201 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7579 2.8343 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6292 4.5180 -1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0702 5.6202 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7159 1.8190 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9197 3.5127 3.3715 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0010 3.0144 4.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5566 4.6303 3.8428 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 7.3143 6.7391 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4719 4.4530 -2.9517 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.2981 3.5608 -3.7747 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3079 1.2032 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1346 5.1561 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9170 1.4021 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4273 7.3295 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5700 6.3191 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1173 7.3565 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 23 1 0 0 0 0
+M CHG 6 1 -1 2 1 17 1 19 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N
+ OpenBabel08191913503D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9399 -0.0372 -0.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2049 -1.3101 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6013 -2.3207 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0811 -3.5230 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1724 -3.7102 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5722 -2.6910 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8692 -1.4899 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6238 -2.8599 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9414 -1.9008 -2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3552 -3.9908 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0584 -5.0872 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9225 -4.9823 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6056 -5.9405 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8234 -6.2532 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8711 -6.3330 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1793 -5.2488 -2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4238 -4.0823 -2.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6769 -7.5606 -1.9485 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4299 0.8460 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9599 -0.0372 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4340 -2.1674 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2260 -4.3054 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1641 -0.7037 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5890 -7.0832 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0015 -5.3174 -3.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6654 -3.2566 -3.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4597 -7.6214 -2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4531 -8.3517 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 26 1 0 0 0 0
+ 18 27 1 0 0 0 0
+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(n1)ccc1c2nc(n1C)N
+ OpenBabel08191913503D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9573 -0.0815 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2473 -0.6371 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6752 -0.3121 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0275 -0.7402 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1786 -1.5068 3.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6140 -1.8374 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8916 -1.3902 0.8662 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8291 -2.6453 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4961 -3.0505 2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0935 -2.7411 4.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9652 -1.9880 4.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8010 -1.8332 5.7838 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9174 -2.5507 6.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6590 -3.0755 5.3920 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8793 -3.8777 5.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1844 -2.6788 7.8476 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9573 -0.0815 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5593 0.2765 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3091 -0.4854 4.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1819 -2.9106 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3794 -3.6398 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6530 -4.7572 6.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6172 -3.3008 6.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2560 -4.1591 4.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5579 -2.2416 8.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9963 -3.2049 8.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC
+ OpenBabel08191913503D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0548 -0.0513 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5814 1.2780 0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1581 1.9198 1.5925 P 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
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+ 26 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCCN(C)C
+ OpenBabel08191913503D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0900 -0.0419 0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6000 1.3438 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1066 2.0827 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6000 1.3889 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8700 1.3889 -2.4444 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3600 0.7178 -3.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3600 0.6742 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7500 -0.5076 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1100 -0.0419 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4700 1.3438 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9566 1.8322 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7500 3.0914 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1766 2.0827 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9566 1.9091 -3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9566 0.3802 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0034 -0.2908 -3.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4300 0.7178 -3.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0034 1.2380 -4.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0034 -0.3344 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0034 1.1627 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4300 0.6742 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCc1c2ccccc2c(c2c1cccc2)C
+ OpenBabel08191913503D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9602 -0.0913 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4535 -0.3945 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2772 0.4491 1.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7965 -1.6204 2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3232 -1.9037 3.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3388 -3.0732 5.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6692 -3.5791 7.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6307 -4.9790 7.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2248 -5.8201 6.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1668 -5.3228 5.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6478 -6.1773 4.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0289 -5.6660 2.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9282 -4.2569 2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3515 -3.7927 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8217 -4.6485 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8979 -6.0386 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5184 -6.5252 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7564 -7.6696 4.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6035 0.8693 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7009 -1.6061 3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4009 -2.0163 5.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9596 -2.9198 7.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9220 -5.3748 8.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1983 -6.8737 6.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2950 -2.7478 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2556 -6.7049 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2113 -8.0611 4.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O
+ OpenBabel08191913503D
+
+ 53 58 0 0 0 0 0 0 0 0999 V2000
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+ -1.1375 -0.8112 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1375 -0.8112 0.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1375 -0.8112 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC
+ OpenBabel08191913503D
+
+ 47 50 0 0 0 0 0 0 0 0999 V2000
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+ 0.4156 -0.1627 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0496 1.7880 3.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8783 3.9450 3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1070 1.1793 3.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6670 5.2948 5.8072 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3438 4.0759 7.6658 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9090 3.0132 8.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8987 5.3610 9.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8917 3.6237 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7728 5.0098 3.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1898 0.1126 3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8950 5.1499 5.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4487 3.4527 9.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7571 2.4363 8.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.7430 4.7765 10.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.5926 8.0542 8.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4634 7.4944 5.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC
+ OpenBabel08191913503D
+
+ 87 89 0 0 0 0 0 0 0 0999 V2000
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+ 43 87 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(OC(C)(C)C)OC(=O)OC(C)(C)C
+ OpenBabel08191913503D
+
+ 33 32 0 0 0 0 0 0 0 0999 V2000
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+ 15 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O
+ OpenBabel08191913503D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
+ OpenBabel08191913503D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)c1cccc2c1nccc2
+ OpenBabel08191913503D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ 12 13 2 0 0 0 0
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+ 13 24 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc(cc1)N=O)CC
+ OpenBabel08191913503D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9545 0.0543 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4478 0.6252 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9378 -0.1996 -2.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0175 -0.8645 -3.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1101 -2.2052 -3.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7578 -2.6306 -4.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8338 -1.9731 -5.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9348 -0.6725 -4.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0473 -0.1464 -3.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8673 -2.6055 -5.9784 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8535 -1.9641 -6.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3830 -0.3594 -2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0121 1.0021 -2.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5978 -0.9480 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5978 0.6547 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0245 0.0543 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6222 0.6252 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8045 1.6275 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8022 -2.8599 -3.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5263 -3.5488 -5.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7161 -0.0554 -5.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1872 0.8509 -3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8259 -0.8052 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5493 -0.9885 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8458 1.6311 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0641 0.8857 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5693 1.4478 -3.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0301 0.0747 -0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3201 1.0008 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9555 1.8297 -1.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1999 1.0008 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9523 1.0768 -1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2544 1.0258 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2872 0.9403 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9436 0.9258 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4513 0.8429 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7968 -0.2522 2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5416 -0.0809 3.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7371 0.8366 4.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3772 1.8566 3.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7025 1.8242 2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5313 0.8728 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4239 -0.1725 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6675 0.0246 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8805 0.9027 2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9282 1.8703 2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7423 1.8177 1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4374 1.0590 -2.4305 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.3008 1.1378 -3.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6927 1.0020 -1.8845 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0301 0.0747 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2185 -1.1465 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0348 -0.7407 4.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3857 0.7846 5.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1654 2.6921 3.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3493 2.5966 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1940 -1.0496 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4928 -0.5797 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7515 0.8592 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1091 2.6801 2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9819 2.5447 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 23 1 0 0 0 0
+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0468 -0.0461 -0.0754 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4168 -0.0461 -0.0754 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0299 0.4902 0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1518 -0.6890 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1519 -1.5781 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9398 -2.0225 -1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5863 -1.9275 -3.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5469 -1.0845 -3.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8122 -0.5090 -2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6396 0.3133 -2.7764 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.3211 0.4831 -3.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9028 0.8901 -1.7757 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.3139 -1.8998 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8881 -2.4663 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0863 -2.4804 -3.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3020 -0.8699 -4.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)CCCCC(=O)O)CC
+ OpenBabel08191913503D
+
+ 44 43 0 0 1 0 0 0 0 0999 V2000
+ -4.4427 0.5833 3.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5394 1.7347 4.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2476 1.1831 4.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5433 0.3347 3.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0366 1.1585 2.6863 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.9567 1.0041 4.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6137 1.9611 5.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1170 2.9559 4.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1203 1.7958 6.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6137 0.4804 6.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1203 -0.6697 6.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6403 -0.6697 6.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1470 -0.8350 7.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8777 -1.8298 7.8712 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5433 2.5859 2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0366 3.4098 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9469 -0.0140 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3521 0.9716 3.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6651 -0.0184 4.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3170 2.3364 3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0352 2.3319 5.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6117 1.9937 5.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4699 0.5814 5.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6339 -0.0536 4.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1792 -0.4759 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3933 0.7336 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8400 0.3489 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8400 2.0845 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7637 2.6055 7.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4563 0.4804 6.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7637 -1.5957 6.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7637 -0.5534 5.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9970 -1.4794 5.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9970 0.2563 5.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1373 0.0132 9.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6133 2.5859 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1866 3.0108 3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3933 2.9849 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3933 4.4146 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0334 3.4098 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 41 1 0 0 0 0
+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CN1CCCC1=O
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9320 -0.0703 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2518 0.8007 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2182 0.8007 0.8144 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0369 2.0138 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4093 1.5288 1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4082 0.0750 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9807 -0.3291 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5764 -1.4728 1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3970 -0.7553 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0020 -0.0703 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7868 1.4858 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0244 2.4817 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6756 2.7518 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2040 2.1123 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5428 1.5843 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7547 -0.0412 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0620 -0.5288 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1ccoc(c1O)C
+ OpenBabel08191913503D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0678 -0.0674 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3387 -0.0674 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0512 1.1195 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3715 1.1224 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0861 -0.0666 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4120 -1.1905 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0128 -1.1905 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3121 -2.4169 0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1622 -2.5037 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6216 1.9858 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7992 1.9895 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3122 -2.4236 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7709 -2.4666 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7828 -2.6616 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4608 -3.3073 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 7 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 9 13 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(n1)cccc2
+ OpenBabel08191913503D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ -3.3010 -0.6730 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0360 -0.1880 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8290 1.2210 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5750 1.6860 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5490 0.8200 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2440 -0.5660 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0350 -1.0540 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3060 -1.4810 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6030 -1.0370 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9030 0.3270 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8900 1.2320 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4608 -1.6803 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0930 -0.0306 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6601 1.8943 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4146 2.7436 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1033 -2.5316 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4010 -1.7496 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9211 0.6560 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1187 2.2772 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCc1ccc2c(c1)OCO2
+ OpenBabel08191913503D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0719 -0.0514 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3917 -0.8434 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1283 -0.8434 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6350 -2.2439 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7865 -2.4370 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1996 -3.7434 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4341 -4.7692 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3101 -4.5615 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8719 -3.3078 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7352 -5.7612 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6131 -6.7632 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6034 -6.1120 -0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5369 0.5716 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1419 -0.0514 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9267 -1.4664 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4850 -0.5357 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4850 -0.1652 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3580 -1.5950 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0714 -3.9228 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0063 -3.1502 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0669 -7.4770 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0871 -7.2772 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1CCOCC1
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -1.3770 0.0090 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7380 -1.1740 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7000 -1.1800 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3930 -0.0160 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7210 1.1700 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7040 1.1930 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2591 -2.0330 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7400 -1.1979 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1985 -2.0497 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6942 -1.1924 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2377 2.0274 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7157 1.1863 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7078 1.2280 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2062 2.0576 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 12 1 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O
+ OpenBabel08191913503D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
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+ 0.6256 4.2725 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2432 0.9801 -3.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2655 -0.2734 -3.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3438 -4.3327 -2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3147 -3.0018 -2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7303 -2.6645 -3.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7102 -1.3568 -4.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6788 1.3107 -5.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7077 -0.9346 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1344 0.0322 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6479 5.2922 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0906 3.5456 -4.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7775 -3.9108 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0233 -5.6622 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6704 -5.1062 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0557 -3.4431 -4.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0194 -1.1339 -5.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6959 1.0094 -5.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5933 2.3648 -5.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7258 0.5522 -7.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 25 1 0 0 0 0
+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C
+ OpenBabel08191913503D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+ 0.2368 0.9690 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2832 0.9690 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3470 2.8627 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0990 2.5301 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2306 5.8467 -3.7365 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7899 -0.2981 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9468 -0.0721 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6399 1.8231 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3717 2.5549 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7112 4.5667 -3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3494 3.9778 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4332 -0.3361 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8599 -0.2981 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4332 -1.1522 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OCN(N=O)CCCl
+ OpenBabel08191913503D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9847 0.0802 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2526 2.1402 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3478 3.1685 2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8378 4.2197 1.3661 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0850 5.0382 0.6626 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7222 3.1685 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7045 3.3554 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)CC1OC(=O)c2c(C1)cc1c(c2O)c(O)c(c(c1)OC)c1c(OC)cc2c(c1O)c(O)c1c(c2)CC(OC1=O)CC(=O)OC
+ OpenBabel08191913503D
+
+ 78 83 0 0 0 0 0 0 0 0999 V2000
+ 1.0583 0.0764 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 48 78 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1
+ OpenBabel08191913503D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+ -0.2635 4.1111 -4.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4913 2.8092 -4.7112 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5808 4.8839 -5.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1291 4.2553 -7.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4201 4.9913 -8.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1745 6.3561 -8.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6354 6.9978 -7.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3302 6.2711 -6.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2435 6.9485 -4.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5533 6.2517 -3.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5836 -1.0604 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5836 0.4130 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0102 -0.0525 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2999 -0.9931 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8458 0.2205 -4.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1140 2.5618 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0244 4.6398 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3234 3.2032 -7.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8384 4.5065 -9.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4069 6.9154 -9.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4495 8.0510 -7.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4268 8.0018 -4.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9713 6.7684 -2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 21 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 31 1 0 0 0 0
+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N
+ OpenBabel08191913503D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ -0.4670 -2.1270 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2850 -0.9590 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6930 -1.0380 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4580 0.1000 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8830 1.3770 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4740 1.4340 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2860 0.2980 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0200 0.4300 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7339 2.6365 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6474 2.9010 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4294 4.0275 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3214 4.9796 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4046 4.7346 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6435 3.5993 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2372 5.8958 2.2777 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1210 6.1153 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4858 -2.0776 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0004 -3.0340 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1694 -1.9961 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5239 0.0099 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0109 2.3876 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7376 2.2048 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1290 4.1856 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9642 3.4376 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0443 6.8110 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7848 6.2534 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2
+ OpenBabel08191913503D
+
+ 63 66 0 0 0 0 0 0 0 0999 V2000
+ 0.9489 -0.0749 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4422 -1.4714 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9488 -2.4482 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4422 -2.0286 2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4708 -1.3046 2.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7872 -1.1265 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7547 -0.4144 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9515 -0.8622 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0792 -3.2694 2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2908 -3.8270 4.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0274 -4.4148 2.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2651 -5.7404 2.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7032 -6.6150 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5453 -0.9251 -1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4664 -1.8649 -2.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1829 -3.1763 -2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1179 -4.0246 -3.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5315 -7.1123 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0586 -7.9501 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2324 -7.1444 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4993 -6.8728 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9005 -5.6086 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2405 -4.6205 -1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1215 -5.4201 -2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5922 0.2205 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6278 -1.4714 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5523 -3.0223 4.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1241 -4.4907 4.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4180 -4.2565 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4760 -6.2466 3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7855 -5.5497 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5522 -7.2575 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2146 -0.0753 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3763 -1.5515 -3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4290 -1.7754 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2265 -3.5115 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2271 -3.2808 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6722 -3.5828 -3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6102 -7.3257 2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6992 -8.7181 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2375 -8.3963 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7006 -6.2739 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0105 -6.1036 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4210 -5.1175 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2682 -7.2221 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2913 -7.3665 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1796 -6.1594 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9662 -5.5170 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOS(=O)(=O)c1ccc(cc1)C
+ OpenBabel08191913503D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9456 -0.0547 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4390 -1.4819 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6223 -2.2531 1.0289 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2256 -3.2360 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8104 -2.6623 3.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1147 -3.4620 4.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8319 -4.8207 4.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2317 -5.3654 3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9233 -4.5980 2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2014 -5.6672 5.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5890 0.3689 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5890 0.5264 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0156 -0.0547 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6310 -1.4819 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7956 -1.9055 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0252 -1.6143 3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5818 -3.0194 5.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0081 -6.4116 3.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4536 -5.0380 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3226 -6.1352 6.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9005 -6.4184 5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6443 -5.0514 6.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OC(=O)C
+ OpenBabel08191913503D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0861 0.0228 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5795 -1.0132 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1512 -1.9723 -0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4492 -1.8771 -3.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2815 -2.8362 -2.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8164 -1.7660 -4.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7295 -0.2163 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7295 0.9911 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1561 0.0228 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4537 -0.8375 -5.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8804 -1.8058 -4.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3735 -2.5764 -5.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)c(N)c1c(n2)cccc1
+ OpenBabel08191913503D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9271 -0.0074 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2171 -1.1357 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6783 -2.3815 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1280 -3.5385 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9469 -3.4904 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4349 -2.1789 -1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8132 -1.0178 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4468 -2.0985 -2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9382 -0.7865 -3.2427 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0077 -3.2098 -3.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5221 -4.5218 -2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5116 -4.6031 -1.9490 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1462 -5.6834 -3.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1770 -5.5869 -4.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6693 -4.3648 -4.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1256 -3.1677 -4.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9271 -0.0074 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4868 -2.4265 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5071 -4.4810 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1504 -0.0501 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5032 0.0669 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7142 -0.7295 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8038 -6.6478 -3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6285 -6.4862 -4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4839 -4.3488 -5.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5126 -2.2326 -4.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O
+ OpenBabel08191913503D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0617 -0.0787 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5884 1.0821 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0950 1.0849 2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0950 1.0849 2.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0950 1.0849 2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0950 1.0849 2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0950 1.0849 2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0950 1.0849 2.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0617 -0.0787 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9450 1.9547 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4816 1.0821 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 20 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1
+ OpenBabel08191913503D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9666 -0.0693 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2375 -0.0693 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9975 1.1858 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1013 1.6104 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8844 2.5806 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4683 3.3024 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3337 2.8693 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5860 1.8411 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2107 4.5477 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4348 5.6107 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4175 6.5203 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8388 6.6021 2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5267 5.5512 3.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6775 4.5565 3.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9975 -1.3244 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3173 -2.4478 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0773 -3.7029 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6525 -4.3703 -2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2172 -5.6586 -2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2986 -6.0819 -1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7069 -5.3408 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1174 -4.1343 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3401 1.2384 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8833 2.7406 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0235 3.3377 2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6638 1.5660 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9123 5.7330 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8492 7.1883 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3946 7.4453 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9498 5.5028 4.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3897 3.7820 3.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0675 -1.3244 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2473 -2.4478 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9601 -3.9498 -2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7344 -6.3371 -3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8269 -6.9578 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4969 -5.7056 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4998 -3.5370 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 1 0 0 0 0
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+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 8 26 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 2 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 27 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 28 1 0 0 0 0
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+ 12 29 1 0 0 0 0
+ 13 14 1 0 0 0 0
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+ 14 31 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 32 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 22 2 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C
+ OpenBabel08191913503D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0779 0.0016 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6046 -1.3352 0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9476 -2.2663 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0681 -3.1982 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4875 -4.2634 -2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4239 -5.2320 -2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8918 -5.4060 -2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3511 -6.6490 -3.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1221 -7.1391 -3.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0612 -8.1541 -4.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0046 -6.2361 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3385 -6.2779 -4.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2421 -5.3334 -3.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8305 -4.3131 -2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7648 -3.2898 -2.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2998 -2.2831 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1965 -1.3022 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4965 -1.3325 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9496 -2.3202 -2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1031 -3.2914 -2.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6853 -5.3943 -4.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7213 0.5529 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7213 0.4577 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1479 0.0016 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9479 -3.1559 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4544 -4.5410 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0340 -5.5509 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1516 -6.4267 -3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7135 -7.3980 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6569 -7.0540 -4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8613 -0.5325 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1775 -0.5848 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9721 -2.3197 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4631 -4.0513 -3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9264 -4.4942 -4.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3336 -5.4984 -3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8117 -6.2332 -4.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 23 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 25 1 0 0 0 0
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+ 5 14 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 26 1 0 0 0 0
+ 7 27 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 8 29 1 0 0 0 0
+ 9 10 2 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 30 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 21 1 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 31 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)OCO2
+ OpenBabel08191913503D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 3.1820 0.5420 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8630 0.1670 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6010 -1.2120 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 -1.6560 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7270 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4510 0.6320 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8320 1.1130 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6260 1.3540 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6740 0.3790 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0960 -0.9200 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8998 -0.1543 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 -1.9157 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0485 -2.7017 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0360 2.1634 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1634 0.4770 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3944 0.5278 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 12 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)nccc2
+ OpenBabel08191913503D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 2.4040 0.7220 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4300 -0.6790 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2710 -1.4080 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0230 -0.7600 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0240 0.6620 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2020 1.3870 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1960 1.3620 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3140 0.6650 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3820 -0.7400 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2140 -1.4380 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3207 1.2739 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3713 -1.1875 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3151 -2.4771 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1866 2.4568 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2367 1.2067 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3251 -1.2454 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2339 -2.5077 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0484 -0.0684 -0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3134 0.8433 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9575 0.8433 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0734 1.7859 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6467 2.0555 3.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1866 3.2441 3.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5140 3.8264 4.7587 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1482 3.5987 6.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2248 4.9741 5.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2528 3.8666 3.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6651 3.5070 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0973 2.4387 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6280 2.0146 -0.0882 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.5733 2.6134 -0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0666 0.9502 -0.7429 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.9583 4.8912 3.9030 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.5599 5.1882 5.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0610 5.5140 3.3805 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5384 -0.7010 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0684 -0.0684 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0298 1.4224 3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8648 2.9040 6.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4556 3.4604 6.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0300 5.9717 5.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1551 5.3266 5.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4411 4.0656 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 20 1 0 0 0 0
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+ 13 14 2 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M CHG 4 13 1 15 -1 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)C(=O)OC[C@@H](CBr)Br
+ OpenBabel08191913503D
+
+ 21 20 0 0 1 0 0 0 0 0999 V2000
+ 1.0526 0.0749 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5459 -1.3139 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2362 -1.4933 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9131 -2.5022 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6438 -2.3346 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4398 -3.7996 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7829 -4.9097 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2677 -4.6792 -2.4577 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.8967 -3.4181 -3.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8457 -3.6213 -3.0681 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7412 -6.2115 -3.5845 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 0.7793 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 0.3481 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1226 0.0749 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5928 -2.4709 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4947 -0.6568 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8468 -5.0207 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3400 -5.7975 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7963 -4.5682 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5341 -3.2558 -4.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6382 -2.5816 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 8 19 1 1 0 0 0
+ 9 10 1 0 0 0 0
+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/[C@H](C=O)CC
+ OpenBabel08191913503D
+
+ 23 22 0 0 1 0 0 0 0 0999 V2000
+ -3.0729 0.8919 6.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6282 1.3601 6.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7160 0.2639 6.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0795 0.4998 5.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5862 -0.7923 4.7041 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.0795 -0.9016 3.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9486 -1.6008 3.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0795 -1.9751 5.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5862 -3.2672 4.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3301 0.6699 5.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7151 1.6636 7.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1904 0.0126 7.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5107 2.2394 6.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3710 1.5820 7.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6994 -0.6934 6.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0630 1.4571 4.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6562 -0.7923 4.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5943 -0.3901 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4362 -1.8981 6.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9905 -1.9751 5.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6562 -3.2672 4.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2295 -4.0998 5.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3
+ OpenBabel08191913503D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CCC(CC1)NC1CCCCC1
+ OpenBabel08191913503D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ -1.4310 0.3240 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9870 -1.0590 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 35 1 0 0 0 0
+ 13 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913503D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0492 0.0457 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1881 2.1177 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0689 -0.1908 6.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3247 1.1296 4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3329 -1.4114 8.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNc1ccc(cc1)C(=O)O
+ OpenBabel08191913503D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0047 -0.0792 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5314 -1.0294 -0.8821 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3137 -2.1473 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1102 -3.4333 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1885 -4.3140 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1390 -4.0985 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2449 -2.8225 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3021 -1.8715 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0653 -5.2092 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9364 -6.3836 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2373 -5.2175 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3648 -0.8998 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6841 -5.6656 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC
+ OpenBabel08191913503D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9055 0.0213 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8684 2.7182 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4163 4.0473 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4708 5.0399 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4729 7.2799 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5488 -0.7041 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5488 -0.2233 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9755 0.0213 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6712 1.3990 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7555 2.1243 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8069 4.3446 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3096 3.3471 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6442 1.8269 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8661 2.1383 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3884 4.1678 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7108 5.9237 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5196 7.5229 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6555 -0.4620 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0727 0.0040 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4694 0.5777 1.6757 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5245 -0.8848 5.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3886 -0.0451 4.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5947 1.4003 4.3436 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.8865 1.8515 5.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4607 2.2431 3.2719 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.7406 -3.1636 6.2045 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.6435 -4.3742 6.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1395 -2.6712 7.4191 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7161 0.6573 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7161 -0.9883 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9744 -2.3136 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7190 -3.6941 3.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7079 -0.4716 6.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 9 1 11 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(COc1ccc(cc1)CC(=O)N)CNC(C)C
+ OpenBabel08191913503D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cccc(c1)C
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)CCl
+ OpenBabel08191913503D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)Cl
+ OpenBabel08191913503D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+ -0.6970 -1.2230 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2410 2.1224 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cc2c([nH]1)c1ncccc1cc2
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC
+ OpenBabel08191913503D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
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+ 29 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1
+ OpenBabel08191913503D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0320 -0.0939 0.0127 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4020 -0.0939 0.0127 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.9073 2.4431 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7645 3.8534 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7879 3.3877 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4864 -2.0283 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1946 -1.1309 4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1186 0.3369 4.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5632 1.8022 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0810 2.1638 4.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6761 3.7879 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4571 4.5797 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7025 3.7369 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 25 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccc(cc1Cl)Cl
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0389 -0.0668 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3098 -0.0668 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0698 -0.8224 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0481 -1.6951 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6944 -2.4780 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3633 -2.3983 -2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3675 -1.5300 -3.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7333 -0.7574 -2.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5129 0.3787 -2.8286 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1919 -3.4256 -3.9750 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8448 0.4650 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3047 -1.7607 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4584 -3.1539 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1100 -1.4658 -4.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1
+ OpenBabel08191913503D
+
+ 39 44 0 0 0 0 0 0 0 0999 V2000
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+ -1.0456 2.8144 -2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9658 3.7671 -3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0350 4.0881 -2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7438 3.3293 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5168 2.5594 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8068 1.6792 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5712 3.4378 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6661 4.2583 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5408 4.3901 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6289 5.2081 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8919 6.0418 -6.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4000 4.6606 -4.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.2542 6.3620 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2303 6.2428 -3.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9278 6.7320 -7.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4472 4.7325 -7.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0312 3.5131 -5.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0519 4.2865 -3.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=O)c1ccccc1Cl
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0173 -0.0492 0.0853 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7973 -0.0492 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7225 1.3772 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0788 1.5366 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3204 2.4592 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4983 2.1397 4.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCCN(COC(=O)C)N=O
+ OpenBabel08191913503D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9839 0.0838 -0.0521 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7639 0.0838 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2705 -1.1580 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7639 -1.1597 -2.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0990 -0.0964 -4.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4599 0.5255 -5.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1840 0.0734 -5.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6140 -0.8878 -5.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4999 0.7391 -6.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9108 1.3301 -2.4109 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3196 2.3306 -2.9901 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1205 0.9569 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9139 -2.0311 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1206 -2.0339 -2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6939 -1.1597 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0441 0.3733 -3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2506 -1.1339 -4.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3483 1.7766 -6.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1151 0.6399 -7.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5548 0.2693 -6.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2
+ OpenBabel08191913503D
+
+ 44 48 0 0 1 0 0 0 0 0999 V2000
+ 1.0039 -0.0730 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5306 -0.1374 -1.4055 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8736 0.8844 -2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0827 1.2592 -3.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 44 1 6 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3
+ OpenBabel08191913503D
+
+ 42 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9468 0.0572 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1971 1.9875 2.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5438 2.0398 2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5347 2.3838 3.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8568 3.7618 7.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 27 1 0 0 0 0
+ 27 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C
+ OpenBabel08191913503D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0843 -0.0433 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3208 3.6244 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2990 0.4427 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2990 2.1815 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2990 1.1629 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC[C@H](Br)C
+ OpenBabel08191913503D
+
+ 11 10 0 0 1 0 0 0 0 0999 V2000
+ 3.7955 4.0162 0.5169 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8632 2.3205 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1830 1.9039 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc2nc3ccccc3nc2cc1O
+ OpenBabel08191913503D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0615 -0.0412 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3265 1.1252 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7553 0.8547 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5468 1.9162 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6131 1.6857 2.4645 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3344 2.7067 2.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5177 2.4986 3.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2304 3.6074 4.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8448 4.8951 3.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7600 5.1444 3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9659 4.0828 2.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9012 4.3140 1.7911 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1757 3.2922 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0388 3.4998 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6770 2.4322 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8121 2.6519 -0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0048 -0.1571 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8236 1.5118 4.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0946 3.4702 4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4259 5.7218 4.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5046 6.1538 2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2575 4.4926 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1cc1c(c2)ccc2c1cccc2
+ OpenBabel08191913503D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0432 0.0837 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0263 1.2491 -2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3034 0.0129 -2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0292 -0.0390 -6.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2044 -3.3053 -3.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1278 -1.4936 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8741 -4.5113 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4330 -2.4132 -5.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCCC(CCBr)(CO)CO
+ OpenBabel08191913503D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0321 -0.0739 0.0592 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9921 -0.0739 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4988 -1.4136 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9921 -2.5241 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4988 -2.2949 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6722 -4.0224 -1.0962 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4988 -3.8638 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9988 -2.7382 0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(Cl)(Cl)Cl
+ OpenBabel08191913503D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+ -1.1617 0.6000 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7551 1.4562 -0.2981 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7551 -1.0781 1.1254 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7551 1.4218 2.6084 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913503D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
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+ -1.4217 -2.2663 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8484 -1.2640 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9317 1.3450 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4314 2.8590 -4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6630 3.0705 -7.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913503D
+
+ 76 81 0 0 0 0 0 0 0 0999 V2000
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+ 52 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCC[C@@H]1OC1
+ OpenBabel08191913503D
+
+ 37 37 0 0 1 0 0 0 0 0999 V2000
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+ 13 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC1OC1CBr
+ OpenBabel08191913503D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9450 -0.0835 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7250 -0.0835 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1322 1.7568 -2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1C)cccc2
+ OpenBabel08191913503D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ -0.4953 -1.5476 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9527 -2.7616 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3487 -3.8195 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7848 -3.6451 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2290 -2.3490 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4480 -2.0921 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4106 -4.7380 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1287 -5.9395 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1965 -6.1276 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7810 -5.1193 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7130 0.4184 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7130 0.7179 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0014 -0.7049 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8156 -2.8868 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2738 -2.4815 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3010 -2.5749 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6272 -1.0390 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1414 -4.6045 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6240 -6.7836 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2102 -7.0026 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7844 -5.3423 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1C)c1ccc(c(c1)C)N
+ OpenBabel08191913503D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.7720 -1.3500 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5560 -0.6570 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -1.3590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2088 1.4164 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6364 2.7685 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7936 2.9404 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5745 2.2750 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2334 3.7831 -2.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7584 -1.2450 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7102 2.4353 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 1.2283 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6687 2.5470 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8073 0.6076 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9341 1.7893 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8814 2.4316 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1268 3.3715 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4626 3.7962 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5353 3.2258 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1579 4.0124 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
+ OpenBabel08191913503D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0757 0.0576 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5690 0.4092 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0757 -0.6181 -2.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 -1.0942 -3.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5338 -0.3338 -4.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3950 -2.3990 -3.3079 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1566 -3.3805 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2463 -4.5192 -2.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3838 -0.5281 -3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2831 0.2820 -4.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9198 1.2458 -5.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6248 1.6736 -4.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7190 -0.9131 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7190 0.7807 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5010 0.4092 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1707 -2.6764 -3.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5714 -3.6887 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6022 1.6690 -5.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3116 2.5352 -5.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6950 1.3209 -4.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1
+ OpenBabel08191913503D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9873 -0.0032 -0.0991 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3573 -0.0032 -0.0991 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9704 -1.0231 -0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0923 1.2195 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7256 2.0007 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4365 3.1582 1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4867 3.5405 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7257 3.8428 -2.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0480 5.0258 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3244 5.3965 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4149 4.7336 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1392 1.5877 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8999 1.7055 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 25 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O
+ OpenBabel08191913503D
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 0.9919 0.0380 0.0921 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7719 0.0380 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1286 0.3398 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCc2c1ccc1c2ccc2c1cccc2
+ OpenBabel08191913503D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9657 0.0462 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2366 0.0462 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9331 -1.8055 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5833 7.5702 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9252 6.8635 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1
+ OpenBabel08191913503D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7761 0.0471 0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9934 0.4789 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7741 1.1646 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4085 1.1787 -1.2650 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8258 1.7898 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9343 1.3040 -3.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7643 2.0852 -4.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6461 2.9684 -3.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5279 3.3572 -2.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6467 2.7297 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3586 0.2219 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3120 -0.4779 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6163 -0.3942 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8909 -0.0194 1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8853 0.6059 2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6160 0.6794 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 1.9107 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9028 1.6226 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4357 0.4182 -3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6711 1.9512 -5.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4118 3.3586 -4.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1303 4.1616 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6217 3.0010 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0830 -1.0315 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4372 -0.6524 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8488 -0.1957 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0896 1.0444 3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8279 1.1091 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ncn(c1c1ccccc1)C
+ OpenBabel08191913503D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9142 -0.0510 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1404 -0.0510 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8754 0.3104 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6019 -0.1307 2.4994 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5341 0.3476 3.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3800 1.1007 2.6303 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9858 1.0824 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6728 1.8021 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0639 2.8395 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7894 3.2819 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0678 3.0301 -1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6288 2.0402 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9361 1.4680 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5169 1.8696 3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5900 0.1582 4.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1296 3.2675 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2659 3.8606 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6214 1.7064 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4192 0.7467 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4197 1.5559 2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3601 2.9124 2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5960 1.6983 4.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 21 1 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O
+ OpenBabel08191913503D
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
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+ -0.3760 -0.8813 -3.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9477 2.5898 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6738 1.2411 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3243 0.8938 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6187 0.4720 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3461 0.0979 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9399 -4.9753 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7869 -4.1514 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3271 -4.2349 -2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8510 -3.2846 -2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8683 -6.2837 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9732 -4.7784 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7315 -3.3672 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7182 -2.3561 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3027 -1.0610 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6461 -0.7823 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4905 -1.2046 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5662 -1.8113 -3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6819 0.0379 -3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0039 2.7320 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5364 3.3670 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3018 1.7623 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6281 -0.3900 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4063 0.8733 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3137 -4.5067 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7820 -6.0772 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0157 -6.8427 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7569 -6.8522 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4386 -4.7917 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6909 -5.5720 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7569 -3.6722 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3231 -2.9123 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7113 -2.1834 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3061 -2.6774 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0548 0.1236 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3152 -1.5930 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5140 -0.6812 2.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1465 -0.2209 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -2.6499 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=CCC(CC1)C(=C)C
+ OpenBabel08191913503D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0589 -0.0795 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3298 -0.0795 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0898 0.2897 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0860 -0.5003 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8547 -0.2530 -2.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6167 1.1853 -3.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1550 1.5583 -3.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6059 1.4970 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4636 0.3432 -5.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8648 -0.3394 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3543 -1.3314 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5114 -0.9466 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4175 0.5574 -5.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl
+ OpenBabel08191913503D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0026 0.0843 -0.0538 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7826 0.0843 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6641 2.8417 -0.0589 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5045 0.1605 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8712 -1.0673 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4846 -1.1124 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6253 -2.6712 -0.0646 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8220 -2.5720 -0.0435 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2830 0.2327 -0.0401 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7718 2.5057 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCCO/C=C/C=C/C=C/C=C/C=C/CC
+ OpenBabel08191913503D
+
+ 39 38 0 0 0 0 0 0 0 0999 V2000
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+ 0.6732 -1.6835 -2.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3060 -2.7495 -3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4761 -3.8005 -2.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8433 -4.8665 -3.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6255 -5.9175 -3.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9927 -6.9835 -4.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7748 -8.0345 -4.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1420 -9.1005 -5.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6268 -10.4508 -4.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9613 1.5608 -3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3165 -1.7598 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6627 -2.6732 -4.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8328 -3.8768 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4867 -4.7902 -4.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9821 -5.9938 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6360 -6.9072 -5.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1314 -8.1108 -3.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2060 -9.1417 -5.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6991 -8.8592 -6.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0696 -10.6921 -3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8853 -11.2012 -5.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5628 -10.4095 -4.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(Nc1snc2c1cccc2)C
+ OpenBabel08191913503D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.9846 0.4826 3.7283 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7047 1.3655 4.3896 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1003 2.5609 4.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3742 3.8444 4.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9707 -0.5225 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3273 -1.1599 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3273 -0.8810 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3273 0.4734 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)CC1OC1
+ OpenBabel08191913503D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNc1nncc2c1nccc2
+ OpenBabel08191913503D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.1481 -1.6634 -3.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6275 -3.8942 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1cccc(c1)O)CC
+ OpenBabel08191913503D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9502 0.0047 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1657 0.5942 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCNC(=O)C=C
+ OpenBabel08191913503D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2nc3cc(N)c(cc3nc2cc1N)OC
+ OpenBabel08191913503D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+ -0.4552 4.1749 4.0269 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0392 4.8562 5.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4574 6.4035 6.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9789 5.8127 5.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3369 7.3602 7.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C
+ OpenBabel08191913503D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1O)c1ccccc1
+ OpenBabel08191913503D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 0.5961 1.2512 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4739 1.2512 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7935 5.7483 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl
+ OpenBabel08191913503D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 10.9854 -1.6877 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.8857 -2.7637 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0841 -1.6625 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8190 -1.6879 -2.9690 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2
+ OpenBabel08191913503D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0145 0.0988 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5411 -0.9592 -0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4432 -3.1027 -2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8668 -4.0496 -3.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8104 -3.0616 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4705 -3.0029 1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0609 -4.1802 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7297 -4.2199 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3489 -5.5451 -0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4720 -6.2757 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8976 -5.4300 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1491 -5.8457 3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2595 -7.3766 3.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0577 -7.9936 2.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1853 -7.7410 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8596 -1.0049 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7286 -2.9750 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0533 -5.4003 3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3377 -5.5226 3.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1636 -7.6854 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2709 -7.7030 4.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0312 -9.0471 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9778 -8.3340 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0305 0.0818 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3886 4.7783 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8952 5.8710 -1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0564 7.8692 -2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6471 4.7952 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=C)C=O
+ OpenBabel08191913503D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9419 -0.0664 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4353 0.0320 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9419 -1.1570 -2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3469 -3.2923 -2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6347 0.0320 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7035 -4.1985 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6054 -3.0530 -3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(N)C
+ OpenBabel08191913503D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9478 0.0236 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4411 -1.3778 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0789 -1.3778 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4356 -0.7020 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4356 -2.3643 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN([N+](=O)[O-])CCO[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.9617 1.3586 2.5984 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6967 0.7403 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5617 -0.7703 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8649 1.8486 3.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4382 -0.2959 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7487 0.8352 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8645 0.9879 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5880 2.4742 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 6 1 8 -1 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)c1ccc(cc1)OCC1OC1
+ OpenBabel08191913503D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.8498 1.0199 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5681 0.2175 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5390 -2.7206 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0303 -2.6053 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1sc2c(n1)c(C)ccc2
+ OpenBabel08191913503D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+ 0.2887 0.7866 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1402 2.2970 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9855 1.1733 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6735 0.2826 1.8209 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9048 1.2141 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8253 0.0342 4.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9591 2.3117 4.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1530 3.3838 4.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2499 3.3995 3.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4398 -0.1393 3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2386 -0.8378 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4456 0.2490 4.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6534 2.3377 5.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2353 4.2372 5.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3785 4.2534 3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc(c1)c1nc2c(o1)cccc2
+ OpenBabel08191913503D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8588 2.5282 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6738 2.8459 0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1413 4.1182 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5512 4.4900 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7104 3.4694 -0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7955 5.6968 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6845 6.5331 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3120 6.2058 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0341 4.9743 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3232 5.9693 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9103 7.4767 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9871 6.8912 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4983 4.6898 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCn1c(N)nc2c1ccc1c2nc(cn1)C
+ OpenBabel08191913503D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9202 -0.0270 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1
+ OpenBabel08191913503D
+
+ 36 39 0 0 1 0 0 0 0 0999 V2000
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1c2cc3ccccc3c3c2c2c1cccc2cc3
+ OpenBabel08191913503D
+
+ 30 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9880 -0.0023 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O
+ OpenBabel08191913503D
+
+165172 0 0 0 0 0 0 0 0999 V2000
+ 0.9276 0.0191 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCn1c(N)nc2c1ccc1c2cccn1
+ OpenBabel08191913503D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(OC(C(Cl)F)(F)F)F
+ OpenBabel08191913503D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F
+ OpenBabel08191913503D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
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+ 24 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(N)cc(c1N)OC
+ OpenBabel08191913503D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl
+ OpenBabel08191913503D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Cl)(Cl)C
+ OpenBabel08191913503D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C
+ OpenBabel08191913503D
+
+ 89 88 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1Cl)C(Cl)(Cl)Cl
+ OpenBabel08191913503D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.3590 1.5630 0.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1290 0.7110 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3600 1.3890 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5460 0.6790 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5200 -0.6980 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -1.3940 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1320 -0.6850 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3530 -1.5630 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8286 -1.4679 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9526 -2.5591 -1.2891 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8737 -2.4227 1.6133 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1920 -0.3236 0.0950 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3793 2.4583 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4818 1.1969 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3074 -2.4636 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NOC(C)(C)C
+ OpenBabel08191913503D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0853 -0.0460 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3115 -0.0460 -0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9965 0.8628 0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4165 0.8628 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9232 -0.4839 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9232 1.1117 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9232 1.9606 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5665 -1.2566 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9932 -0.4839 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5665 -0.6591 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5665 2.0597 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9932 1.1117 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5665 0.3390 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5665 2.9085 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5665 1.7853 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9932 1.9606 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc(cc1)O
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0363 -0.0927 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2624 -0.0927 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9974 -0.3124 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6137 -1.3160 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3093 -1.5345 3.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3790 -0.7351 3.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8129 0.2825 2.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0862 0.4761 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0057 -0.9783 4.7921 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7724 -1.9309 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0151 -2.3269 3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6670 0.8845 2.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3806 1.2488 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6764 -1.7065 5.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 8 13 1 0 0 0 0
+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1
+ OpenBabel08191913503D
+
+ 28 30 0 0 1 0 0 0 0 0999 V2000
+ 0.9073 -0.0269 0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1723 -0.8413 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8525 -1.5950 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3725 -1.5950 1.9101 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0695 -2.6876 3.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9210 -3.8319 2.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2977 -0.8413 1.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1381 -3.5398 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8206 -1.6770 4.0469 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7764 -0.3943 3.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0489 -0.0581 2.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9540 1.1460 2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5867 2.2071 2.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3362 1.9282 3.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4279 0.6786 4.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3973 0.5382 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9273 -0.0269 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3175 -2.1878 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6060 -1.8552 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2996 -3.1728 3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8329 -3.0182 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8285 -2.9355 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6099 -4.4601 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3399 -1.9586 4.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3869 1.3381 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5005 3.2088 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8353 2.7216 4.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9979 0.4788 5.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C
+ OpenBabel08191913503D
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9389 -0.0627 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4322 -0.3177 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3499 0.6072 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6793 1.8805 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1912 2.9732 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5205 2.6193 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3726 4.2143 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5778 4.5798 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5440 4.1100 2.5299 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4367 5.3606 2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2440 6.0897 1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9945 4.8264 4.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6073 4.6238 5.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4308 3.9897 6.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0112 3.7375 8.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6812 2.2527 8.3941 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.5902 -1.1257 6.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0425 0.2381 5.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3620 0.1402 4.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9836 0.6787 3.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1092 1.2501 3.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0699 0.7070 6.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2976 1.8547 7.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5203 -2.0537 6.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1310 2.0287 9.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5822 0.8867 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5822 -0.8327 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6907 -1.2246 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5137 1.7204 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7057 2.1419 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0432 3.0257 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9975 1.6620 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1774 3.3589 3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3816 2.5878 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1870 3.8371 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0618 5.5319 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3710 4.6278 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1095 3.3569 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0431 3.8376 4.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9113 5.3782 4.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3891 3.6596 6.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8079 4.0080 8.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1463 4.3250 8.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8487 0.9373 5.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8179 0.9153 6.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0150 -0.0666 7.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1988 1.6833 7.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3532 2.6375 6.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8806 -2.9509 6.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7591 2.6098 9.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1007 0.9913 9.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8523 2.3220 10.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 54 1 0 0 0 0
+M CHG 1 17 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C
+ OpenBabel08191913503D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0854 -0.0334 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5788 1.3984 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2033 1.8004 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7100 3.2323 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2034 3.8965 -2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4866 5.2027 -2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1463 5.9520 -1.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1228 5.9673 -3.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5161 7.1050 -4.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6551 5.2461 -4.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4486 3.1403 -3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6219 3.1950 -5.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0712 5.9001 -6.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9460 2.3810 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7288 -0.5738 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7288 -0.5010 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1554 -0.0334 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4618 1.1087 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7800 3.2323 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3534 3.7726 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4367 5.5484 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8264 2.1506 -5.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5863 3.3336 -7.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0793 5.7216 -7.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8568 6.9404 -6.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5833 2.0174 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0100 2.4849 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5031 3.3323 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 30 1 0 0 0 0
+ 18 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O
+ OpenBabel08191913503D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9097 0.0298 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4364 -1.1917 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9431 -1.3376 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2771 -0.2029 -2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7162 -0.3279 -4.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0477 0.8278 -4.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8316 -1.5959 -4.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4957 -2.7394 -3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0510 -2.5922 -2.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5990 -3.9720 -4.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2824 -4.9717 -3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0196 -4.2001 -5.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3865 -3.1396 -6.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3028 -1.7589 -6.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6209 -0.7591 -6.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8218 -3.3876 -7.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1888 -2.3068 -8.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8941 -4.6707 -8.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5329 -5.7371 -7.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0979 -5.5015 -6.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6110 -7.0686 -7.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9097 0.0298 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7931 -2.0095 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6336 -1.1917 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1942 0.7661 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9639 1.7353 -4.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7922 -3.4562 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1356 -1.3673 -8.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2276 -4.8610 -9.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8239 -6.3217 -5.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9233 -7.2417 -8.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl
+ OpenBabel08191913503D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3817 4.0516 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C
+ OpenBabel08191913503D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0339 -0.0720 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3
+ OpenBabel08191913503D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
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+ 26 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNc1cc2oc(=O)cc(c2cc1C)C
+ OpenBabel08191913503D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CSCC1C(=O)O
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0840 -0.0122 -0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3102 -0.0122 -0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7427 2.2300 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccncc1)C
+ OpenBabel08191913503D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.3256 -1.8224 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0987 -2.9087 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8188 -3.2770 -3.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0136 -2.1945 -2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913503D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C
+ OpenBabel08191913503D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CS
+ OpenBabel08191913503D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
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+ 5 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
+ OpenBabel08191913503D
+
+ 83 82 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)C[C@H]1CO1
+ OpenBabel08191913503D
+
+ 14 14 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
+ OpenBabel08191913503D
+
+ 51 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+$$$$
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+ 42118 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(Cl)nc(n1)N
+ OpenBabel08191913503D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0779 -0.0557 0.0289 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8579 -0.0557 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5565 1.1351 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8802 1.1429 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7394 2.7018 0.0238 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5798 0.0206 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9465 -1.2072 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5600 -1.2524 0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7317 -2.4499 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0220 2.0620 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7509 -2.4091 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2574 -3.3529 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1snc2Cl
+ OpenBabel08191913503D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0364 -0.0591 -0.0720 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4064 -0.0591 -0.0720 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0195 0.1097 -1.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1414 -0.2615 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7705 -1.2341 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4417 -1.4498 3.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5193 -0.7104 3.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9577 0.3113 2.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2558 0.5468 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8781 1.5607 0.8931 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8923 1.9451 1.6540 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9550 1.2096 2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1572 1.3780 4.0471 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9283 -1.8493 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1085 -2.2247 3.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0345 -0.9074 4.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC
+ OpenBabel08191913503D
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
+ 0.9608 0.0148 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4541 0.2367 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9441 1.5297 2.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0111 2.5722 2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5055 2.3130 2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3327 3.2824 1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6105 4.1048 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3691 7.7990 3.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5960 7.1370 3.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6709 5.9352 2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8576 7.7472 3.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9732 7.1533 3.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4971 9.7112 4.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8340 -0.0292 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6194 -0.7327 3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6202 3.7508 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4058 5.6012 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2698 7.6879 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2721 9.8164 5.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7284 9.1381 4.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3431 11.6594 4.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6352 11.5863 4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7995 10.9811 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4333 8.9372 5.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7644 10.5358 5.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2524 8.9566 3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8975 10.3075 4.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5836 10.5552 3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1369 9.3831 4.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 9.4403 4.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)NCc1ccccc1)Cl
+ OpenBabel08191913503D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0457 -0.0540 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5390 0.8097 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2410 0.8097 -1.0728 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6890 -1.0552 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6890 0.3391 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1157 -0.0540 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8957 1.8109 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8309 -0.2281 -3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0613 1.3645 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9111 0.9431 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1721 -2.0375 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1478 -3.8787 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3162 -3.6005 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9365 -1.3053 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7688 0.5878 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C
+ OpenBabel08191913503D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0121 -0.0895 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5388 -1.1777 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2001 -3.0144 -2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2254 0.0159 -2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4814 0.2947 -4.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7327 -3.4402 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2676 -4.5095 -1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9102 -2.3786 -2.9723 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1134 -2.6120 -4.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0121 -0.0895 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8955 -2.0966 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5312 -1.1777 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5568 -5.7060 -3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5992 -5.6783 -4.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0760 -7.1781 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2141 -7.1507 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2748 -2.3169 -4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1225 -3.3914 -4.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7448 -1.8650 -3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7525 -2.9574 -4.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6350 -3.3496 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3572 -1.6986 -4.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1
+ OpenBabel08191913503D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9749 0.0558 0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4849 -1.1788 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2555 -1.6783 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7645 -4.6830 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2164 -5.0564 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0964 -6.5676 -3.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1184 -5.6310 -4.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3884 -5.9661 -6.2446 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2159 -4.9614 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0189 -7.6655 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0633 -8.1295 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3002 -3.8424 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6417 -1.7097 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 2 26 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 8 9 2 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 11 2 0 0 0 0
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+ 14 35 1 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 37 1 0 0 0 0
+ 17 18 1 0 0 0 0
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+ 18 19 2 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 40 1 0 0 0 0
+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N
+ OpenBabel08191913503D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9316 -0.0704 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2216 1.1481 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8571 2.2386 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2984 1.1481 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9821 2.1051 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3753 2.1017 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0824 1.1417 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3943 0.2058 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9918 0.1775 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3262 -0.7540 1.5964 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1282 3.1456 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7675 4.5336 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4211 4.9003 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0427 6.1764 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9927 7.1276 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3398 6.7425 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7241 5.4566 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3891 7.7495 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6117 7.4081 0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0032 9.0719 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6168 8.3798 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9316 -0.0704 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4426 2.8463 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1523 1.1332 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9385 -0.5107 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3063 -0.7585 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8426 -1.4543 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8591 3.0595 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1812 2.9893 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6879 4.1942 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0076 6.4460 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7536 5.1714 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6935 9.7344 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3154 9.0601 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6338 8.6471 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
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+ 11 12 1 0 0 0 0
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+ 15 16 2 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+ 20 33 1 0 0 0 0
+ 21 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C
+ OpenBabel08191913503D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ -1.5625 -3.2433 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7791 -1.9030 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2725 -1.1852 -0.0676 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2475 -1.1852 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9177 -2.1874 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3260 -2.2298 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9648 -1.2435 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2855 -0.2387 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9204 -0.1789 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1720 0.6056 -1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4683 0.1560 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3134 -1.0939 -0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7458 -1.8535 1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4028 -3.2128 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6721 -3.8312 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9094 -3.9282 2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1587 -3.7745 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7958 -3.7662 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1829 -1.3717 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6291 -0.1764 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3647 -2.9252 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8688 -2.9983 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3968 0.5954 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0936 0.0323 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9229 0.8753 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5528 -3.4229 3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9794 -3.9282 2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5528 -4.9370 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
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+ 3 13 1 0 0 0 0
+ 3 20 1 6 0 0 0
+ 3 4 1 0 0 0 0
+ 3 2 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 14 16 1 0 0 0 0
+ 16 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9610 0.0655 -0.0647 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3310 0.0655 -0.0647 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9441 -0.2555 0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0660 0.4504 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6827 1.5802 -2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4113 1.9406 -3.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5259 1.1862 -3.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9348 0.0626 -2.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1742 -0.2804 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0887 -0.7148 -3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5971 -1.7934 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6604 -2.5430 -2.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2624 -2.2590 -4.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8086 -1.2016 -4.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7331 -0.3965 -4.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2740 0.7400 -5.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2315 1.5126 -4.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1685 -3.6484 -2.0656 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.1175 -4.3193 -2.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5816 -3.9291 -0.8599 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.8327 2.1572 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1257 2.8102 -3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4642 -1.1255 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1434 -2.0306 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0729 -2.8619 -4.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2786 -0.9854 -5.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7574 0.9775 -6.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9324 2.3666 -5.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 20 1 0 0 0 0
+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C
+ OpenBabel08191913503D
+
+ 66 69 0 0 0 0 0 0 0 0999 V2000
+ 0.9445 0.0727 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2345 -1.0189 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2855 -1.0189 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9657 -2.0648 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2057 -3.2333 -1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2463 -3.5453 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3160 -3.0875 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0501 -2.5478 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5350 -2.5355 -4.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1351 -3.6891 -3.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2840 -4.1274 -3.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0455 0.1496 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0856 -4.8568 -3.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0001 -1.2408 -3.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0750 -0.5468 -4.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4025 0.7128 -3.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1333 -1.0544 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4854 -0.8749 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2778 0.3076 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6479 0.4103 -2.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6601 1.5305 -2.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8129 1.2773 -3.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3057 2.9069 -2.5537 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9723 3.1997 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1131 3.7890 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2638 4.1968 -2.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1612 1.9162 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1194 1.8636 -4.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9445 0.0727 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0357 -2.0648 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5875 -4.1254 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5863 -3.9126 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0501 -2.3146 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7443 -2.8834 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0686 -2.5868 -4.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9533 -3.3056 -3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6607 -0.2024 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3502 0.8715 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0846 -4.5484 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0356 -5.1801 -4.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8058 -5.6638 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8530 -0.5948 -3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5540 -1.4642 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7823 -1.1835 -4.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5112 -0.3081 -5.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1186 -0.7581 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8019 -1.5281 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5294 -1.0898 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9218 0.9942 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2336 0.5287 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0788 -0.5141 -3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9849 3.6586 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6840 4.6925 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1425 4.0021 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6118 3.0870 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1646 3.7821 -3.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7068 4.4100 -2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8347 5.1004 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0621 1.5014 -2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6600 1.2143 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8093 2.1294 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2530 1.7703 -5.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 1.8389 -4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2103 2.7915 -4.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 29 64 1 0 0 0 0
+ 29 65 1 0 0 0 0
+ 29 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F
+ OpenBabel08191913503D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0631 0.0774 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5564 1.2101 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0464 1.0226 -2.2449 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1183 -0.2260 -2.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5548 -0.4272 -4.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6171 -1.8361 -4.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0112 -2.0237 -5.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9285 0.6471 -4.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3336 0.4576 -6.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8572 1.9459 -4.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4139 2.1374 -3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3480 3.4359 -2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9347 3.6334 -1.2489 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7167 4.5114 -3.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6476 5.9213 -2.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4221 6.2537 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7419 7.6206 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7626 8.5332 -1.8487 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8629 8.1479 -2.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8925 6.8552 -3.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5042 5.3548 -5.3545 F 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)O)Cl
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913503D
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+ 44100 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C
+ OpenBabel08191913503D
+
+108107 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O
+ OpenBabel08191913503D
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+ 61133 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CC2OC2CCC2C1O2
+ OpenBabel08191913503D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
+ 0.4060 1.8390 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4660 1.2080 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2190 -1.2930 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9750 1.6660 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8560 0.8160 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2898 -2.1916 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0196 -1.9978 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1753 -0.2614 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6518 -1.9028 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0385 -2.3565 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4110 -0.7378 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7947 2.4676 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1cccc2c1nccc2
+ OpenBabel08191913503D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0533 -0.0609 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3242 -0.0609 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0842 1.1588 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6427 1.7312 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3241 2.8280 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4255 3.3550 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9050 2.7940 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2344 1.6717 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6541 1.0577 -1.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7140 1.5607 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4432 2.6718 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0286 3.2803 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8592 -0.9195 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7783 1.3395 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9778 3.2608 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9244 4.1987 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0439 1.0901 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2992 3.0282 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5582 4.1330 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9504 0.0867 0.0059 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3204 0.0867 0.0059 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0554 0.6533 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0735 1.5796 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7307 2.1741 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1130 3.4194 1.5733 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4097 1.8951 3.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3641 0.9699 3.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7150 0.3866 2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9719 0.6326 4.8848 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.3429 1.8274 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9182 -0.2983 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8617 3.0699 4.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8180 2.2033 5.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
+ OpenBabel08191913503D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan P 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O
+ OpenBabel08191913503D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 3.0570 -0.5190 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4330 0.1120 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3700 -0.7730 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9140 -0.2750 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2480 -1.3830 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1750 1.0820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0790 1.9750 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3531 3.7641 0.0130 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1368 4.1637 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1500 4.1547 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2424 4.6189 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1604 4.4255 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3568 5.0705 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5006 4.7944 -2.3010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6935 5.9399 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8017 6.1365 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5808 5.4908 1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7430 5.6958 2.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2348 7.2023 2.3347 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 1.5310 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5427 -1.8289 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6329 6.4520 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1388 5.2250 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6201 2.5144 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O
+ OpenBabel08191913503D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0541 0.0033 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5475 0.2594 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1347 -0.8167 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0024 -0.6054 -3.5423 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1184 -1.7532 -4.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4385 -1.6692 -5.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4848 -0.3790 -6.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3736 -0.3603 -6.9661 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5553 -2.7779 -6.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0132 0.6054 -4.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1233 0.7949 -5.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0911 1.7011 -3.1499 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5243 1.4998 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 2.4849 -1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6975 -0.9464 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6975 0.7727 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1241 0.0033 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0729 -1.7779 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6904 -1.7396 -5.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0859 -2.6614 -3.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2473 -1.6828 -4.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4141 -0.3198 -6.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3968 0.4565 -5.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7994 -2.7652 -6.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1435 2.6383 -3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)C)C
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 2.9060 0.3790 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5550 0.0740 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1300 -1.2680 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2300 -1.5480 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1940 -0.5500 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7800 0.7840 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5790 1.0680 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7840 1.9000 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6650 -0.9020 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2090 1.3529 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5977 -0.3704 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8464 -2.0627 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5461 -2.5702 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8892 2.0913 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6643 2.5216 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6306 2.4831 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7724 1.4903 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1398 -0.4951 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1187 -0.4938 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7771 -1.9661 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 19 1 0 0 0 0
+ 9 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C
+ OpenBabel08191913503D
+
+ 62 65 0 0 0 0 0 0 0 0999 V2000
+ 1.0650 0.0757 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3359 0.0757 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2065 1.3069 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4805 2.0283 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8449 1.7614 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9055 -2.1736 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2055 -1.1542 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7753 -3.4044 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9491 -4.6064 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3333 -3.6426 -2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6299 -2.8498 -2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0462 1.5509 -3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4343 1.2661 -3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3879 0.0810 -4.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8100 -1.1899 -3.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6192 -2.1463 -3.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3265 -1.3617 -3.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3159 -0.6627 -5.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2783 -0.8330 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6699 -2.0145 -1.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7306 -3.0590 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.4614 0.1172 -2.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.1209 0.6292 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9444 -1.8608 -4.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6341 2.0161 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1399 -4.7454 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6178 -3.3207 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5321 -4.6855 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2730 -3.4513 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4318 2.2404 -3.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0768 1.0306 -2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8098 2.1283 -4.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3924 -0.0364 -4.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0560 0.2598 -5.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6888 -2.8755 -4.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4937 -2.0307 -3.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2567 -0.6325 -3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4060 -0.1103 -5.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1487 0.0063 -5.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9479 -4.7963 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4794 -4.0725 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3169 -4.9926 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4021 1.1647 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4953 -0.1982 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9297 1.2814 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7770 -1.1915 -4.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2397 -2.7509 -4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6151 -2.1122 -5.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9378 2.0432 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0611 3.5086 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 60 1 0 0 0 0
+ 28 61 1 0 0 0 0
+ 28 62 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cc(O)c2c(n1)cccc2
+ OpenBabel08191913503D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9895 0.0796 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2795 -0.7769 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9150 -1.5436 -1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2405 -0.7769 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9240 0.4450 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2938 0.4578 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9795 1.6285 -0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9750 -0.7828 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2198 -1.9810 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8852 -1.9296 -0.9590 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8968 -3.2134 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2582 -3.2374 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9967 -2.0568 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3747 -0.8438 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9895 0.0796 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3783 1.3654 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4850 2.4976 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3439 -4.1294 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7685 -4.1779 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0658 -2.1024 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9524 0.0568 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=NCC(C(C(C(C(=O)O)O)O)O)O
+ OpenBabel08191913503D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9913 0.0994 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2094 0.0994 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4803 0.0994 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2153 0.1036 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8481 -1.1348 -2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3536 -1.1338 -2.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9864 0.1099 -3.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7464 0.1143 -4.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3792 -1.1241 -5.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8497 -1.0036 -6.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6279 -2.4156 -4.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4034 1.2762 -5.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5904 0.1108 -3.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0106 -2.2908 -3.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5581 -1.1306 -3.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9568 0.9792 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2672 0.1030 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1065 -2.0103 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8186 -1.1369 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2449 0.9817 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7984 0.1137 -4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3863 -3.2303 -5.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4202 1.2768 -5.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3488 -0.7040 -3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5106 -2.2878 -3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3165 -0.3124 -3.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN=NC(OO)(C)C
+ OpenBabel08191913503D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9126 -0.0434 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4059 -1.3421 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9126 -2.5161 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4059 -2.3914 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0641 -2.3914 1.6218 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6995 -1.4897 0.9906 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1695 -1.4897 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6429 -2.7030 0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2029 -2.8113 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6762 -1.3650 2.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6762 -0.3157 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5559 0.0444 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5559 0.7830 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9826 -0.0434 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6641 -1.3421 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7626 -1.4299 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5559 -3.4304 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9826 -2.5161 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7626 -3.2178 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7626 -1.4771 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5362 -3.6658 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3195 -0.4507 2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7462 -1.3650 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3195 -2.1914 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3195 0.5985 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3195 -0.4035 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7462 -0.3157 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][n+]1c2ccccc2nc2c1cccc2
+ OpenBabel08191913503D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9953 0.0452 0.0891 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3653 0.0452 0.0891 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0163 -1.1148 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3134 -2.3348 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0114 -3.5198 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4134 -3.5438 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1403 -2.3988 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4823 -1.1518 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2023 0.0452 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4823 1.2422 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0163 1.2052 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3134 2.4262 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0124 3.6102 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4134 3.6342 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1403 2.4892 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2434 -2.3399 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4725 -4.4442 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9208 -4.4858 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2093 -2.4417 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2434 2.4321 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4739 4.5349 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9207 4.5763 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2095 2.5321 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 23 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2
+ OpenBabel08191913503D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9901 -0.0967 0.0236 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3601 -0.0967 0.0236 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0951 0.1883 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2200 1.0371 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9756 1.3243 2.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1017 2.2672 2.3238 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 6.4204 2.8761 1.1387 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.6271 0.6780 3.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5081 -0.1428 3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7096 -0.4038 2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6722 -1.3601 2.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6668 -1.9642 2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1549 -2.9061 2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0613 -3.2416 4.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0776 -2.6048 4.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8815 -1.6658 4.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0275 -0.8830 4.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6834 -0.7649 5.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8607 0.0371 5.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3209 0.7343 4.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5086 1.4828 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5156 -1.7237 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9543 -3.3712 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5493 -3.9854 4.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2272 -2.8451 5.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3205 -1.2606 6.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4066 0.0977 6.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2079 1.3264 4.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 12 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 7 8 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 22 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 19 2 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 16 26 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 27 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 28 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 29 1 0 0 0 0
+ 22 30 1 0 0 0 0
+M CHG 4 1 -1 2 1 7 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2
+ OpenBabel08191913503D
+
+ 40 43 0 0 1 0 0 0 0 0999 V2000
+ 0.9644 -0.0901 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4577 -1.4580 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3244 -2.1869 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8249 -2.0113 -1.7699 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7515 -1.2448 0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4361 -2.6234 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8516 -3.0654 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3364 -2.1288 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5395 -4.4332 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8578 -5.3458 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4657 -4.8182 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7344 -3.4891 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7944 -5.6721 2.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5762 -6.6400 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8528 -7.4299 1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0035 -7.1036 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6866 -6.1894 -2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6453 -3.9866 -3.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0547 -6.7451 -3.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7883 -8.1041 -3.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1060 -8.9345 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6901 -8.4731 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6077 0.1308 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6077 0.6519 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0344 -0.0901 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6811 -3.1498 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5829 -1.7974 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3821 -2.9774 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5949 -2.5184 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7792 -1.1628 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1868 -3.0954 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2251 -5.2951 3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9666 -3.2338 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5432 -3.5235 -3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1925 -4.5388 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8050 -6.1145 -4.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3291 -8.5230 -4.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8812 -9.9780 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9149 -9.1529 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C
+ OpenBabel08191913503D
+
+ 59 62 0 0 0 0 0 0 0 0999 V2000
+ 0.9311 -0.0087 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0576 4.5801 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1449 5.4398 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9691 6.7248 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1541 8.9289 2.9207 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5744 -0.9036 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9830 0.8477 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1155 5.1108 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8076 7.3860 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9176 11.9756 6.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6124 9.8262 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8392 8.2377 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5083 12.1408 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6015 12.6522 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5638 11.0900 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5243 12.6562 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7266 13.8575 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1258 12.8644 3.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4708 12.2106 4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7418 12.9423 2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 37 59 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC([C@](C(=O)O)([C@H](O)C)O)C
+ OpenBabel08191913503D
+
+ 25 24 0 0 1 0 0 0 0 0999 V2000
+ 2.7818 -3.6703 -4.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2981 -4.6179 -4.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9173 -2.1356 -3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2686 0.0184 -4.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6483 -3.3015 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8021 -2.0882 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5717 -4.9787 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5717 -5.3902 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9984 -4.6943 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5134 -4.6665 -3.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9631 -4.1562 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6581 -3.6132 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4196 -4.9741 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O
+ OpenBabel08191913503D
+
+ 43 45 0 0 1 0 0 0 0 0999 V2000
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+ -1.1472 1.2057 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8638 1.6553 -1.3828 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1065 -3.5163 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2371 -7.4831 1.6464 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1332 3.0310 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5624 1.8999 -3.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4733 1.5409 -3.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7697 3.4835 -4.4791 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1288 3.1786 -3.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6060 4.9975 -4.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8223 1.2104 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7947 -5.9428 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5564 -5.2301 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5310 -2.8391 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.1062 3.7784 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7172 1.4391 -4.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7518 0.8592 -3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4082 3.0994 -6.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 31 1 0 0 0 0
+ 31 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)C12OC2C(NC1=O)(O)c1ccccc1
+ OpenBabel08191913503D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0995 0.0090 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3645 -1.0108 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0699 -3.8106 2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4947 -2.4436 2.2364 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3098 -1.4769 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8163 -3.6125 6.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7019 -2.8670 4.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5895 0.7166 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1195 0.0090 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1457 -5.3164 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3948 -4.8136 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2988 -4.9266 4.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0446 -5.2293 7.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5398 -3.5214 7.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3799 -2.2483 6.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2707 -2.2140 3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4291 2.4709 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6999 2.4555 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4500 3.7194 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0825 4.7303 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0127 4.5285 -1.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7893 5.9484 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8747 6.1351 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3030 5.1378 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5808 3.9195 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0042 2.9460 1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0873 3.1631 2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8122 4.3558 2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4274 5.3231 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4717 -2.4640 0.0083 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7231 5.2493 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4679 6.7292 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4152 7.0567 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4676 2.0235 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3840 2.4110 3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6678 4.5070 3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9803 6.2377 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O
+ OpenBabel08191913503D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0778 0.0236 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5711 -0.0371 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1595 0.8976 1.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7211 0.9178 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5862 -1.2178 3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4484 -3.6993 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)c1ccc(cc1)c1ccccc1
+ OpenBabel08191913503D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3066 1.1955 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6553 1.6122 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5405 1.0967 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0428 0.3371 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7122 -0.0026 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0323 1.3349 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6590 0.9242 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9610 1.4523 -1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6862 1.9784 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0212 2.2996 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7100 1.9328 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6863 1.4176 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9807 2.3998 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6990 0.0024 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3579 -0.6570 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2002 0.2672 -2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3876 1.4234 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.7377 2.1443 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5293 2.8445 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2307 2.1306 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](COS(=O)(=O)O)CC
+ OpenBabel08191913503D
+
+ 31 30 0 0 1 0 0 0 0 0999 V2000
+ 0.7217 5.5120 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8879 4.3246 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4014 4.1048 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5361 3.8288 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0294 2.6294 -1.2234 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.5361 2.7090 -2.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0294 1.5096 -3.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0770 5.3177 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2844 3.2689 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6274 4.9801 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4437 3.6741 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6531 4.6647 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3861 1.7291 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6061 2.7090 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1794 3.6093 -3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3861 0.6093 -2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3861 1.5655 -4.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccco1
+ OpenBabel08191913503D
+
+ 9 9 0 0 0 0 0 0 0 0999 V2000
+ -0.2090 1.0870 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0600 0.6550 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9710 -0.7590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3480 -1.0760 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1060 0.0700 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4840 2.1210 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9491 1.2502 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7901 -1.4474 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7402 -2.0715 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3
+ OpenBabel08191913503D
+
+ 34 39 0 0 0 0 0 0 0 0999 V2000
+ 4.0980 -1.2330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6020 0.0640 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7660 1.1410 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3760 0.9420 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4160 -0.5760 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1300 -1.8690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4760 -2.0730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3930 -0.9370 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8690 0.3760 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4170 0.5590 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3749 4.0270 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1015 4.3388 -0.4708 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1953 2.8849 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7430 1.4670 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0910 1.2520 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6080 -0.0390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7810 -1.1240 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8636 -3.0703 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6213 4.2162 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2010 4.7271 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7198 2.0133 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7588 2.0880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6682 -0.1832 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1906 -2.1125 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
+ OpenBabel08191913503D
+
+ 48 47 0 0 0 0 0 0 0 0999 V2000
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+ 0.9073 -1.4955 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5194 -1.2266 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7006 -1.9630 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0373 -1.3768 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1486 -6.0388 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9423 -3.1852 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6057 -3.7714 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0297 -7.5335 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5160 -8.1987 -3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5050 -9.9316 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2470 -9.0068 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7931 -9.6961 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4439 -7.4668 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3604 -5.5745 -3.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2391 -6.5889 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7081 -7.5836 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)N(CCCC(=O)c1cccnc1)N=O
+ OpenBabel08191913503D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0947 0.0320 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5880 0.3816 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0614 1.6693 1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4575 1.9188 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2833 0.9897 1.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9922 4.3265 2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4820 0.3816 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9937 3.9567 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5122 5.5874 4.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7777 5.6674 5.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3214 4.5482 3.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8404 5.1714 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7058 4.8033 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4267 5.7242 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4862 7.2692 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3
+ OpenBabel08191913503D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9445 0.0218 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2827 3.2281 -2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6087 2.2293 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6999 4.5726 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C
+ OpenBabel08191913503D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
+ 1.0679 0.0641 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5613 -0.1771 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5779 2.2254 1.8110 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4473 2.5221 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4947 3.8447 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5042 4.4534 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8244 6.2080 2.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0301 6.5947 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3572 6.1052 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3675 4.6873 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0505 6.0528 1.7589 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4257 5.5734 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3054 3.7456 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2154 7.8821 1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6053 3.0207 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7113 1.0102 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8420 5.0976 3.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6821 7.8584 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1645 2.8916 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1789 3.5973 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3877 2.0631 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O
+ OpenBabel08191913503D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ -5.6549 2.3458 -6.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(C(=O)O)Br
+ OpenBabel08191913503D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 1.0619 -0.0688 0.0378 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0219 -0.0688 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5286 1.0700 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C
+ OpenBabel08191913503D
+
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+ 27 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl
+ OpenBabel08191913503D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCNC(=O)N1N=O
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+S=C(Nc1ccccc1)Nc1ccccc1
+ OpenBabel08191913503D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(=O)c1cc(O)c(cc1O)O
+ OpenBabel08191913503D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C
+ OpenBabel08191913503D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C
+ OpenBabel08191913503D
+
+ 79 82 0 0 0 0 0 0 0 0999 V2000
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+ 31 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
+ OpenBabel08191913503D
+
+ 98 98 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2
+ OpenBabel08191913503D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ 4.1309 3.0905 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.9263 0.2335 6.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4893 -1.9447 7.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3319 -3.9549 6.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5908 -3.8616 4.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C
+ OpenBabel08191913503D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 0.9578 0.0702 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4844 0.4942 -1.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0987 2.6624 -2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1269 7.2713 -4.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0610 8.0888 -4.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1553 2.5033 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1720 13.4162 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5146 13.8250 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4540 13.7759 -3.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O(Cc1cccc2c1cccc2)CC1CO1
+ OpenBabel08191913503D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+ 1.7195 4.6980 3.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3607 5.9520 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0792 7.5039 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0295 6.6189 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8284 0.3838 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9316 -1.0593 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8822 -3.7581 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8807 -3.1043 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)CCC(=O)O
+ OpenBabel08191913503D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9578 -0.0746 -0.0515 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3278 -0.0746 -0.0515 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 1.2012 -2.4500 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7776 -3.1472 -2.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2784 -1.8221 -0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8043 -0.4312 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1148 -0.7015 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2306 -2.8276 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9541 -2.6725 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7047 -1.9284 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3
+ OpenBabel08191913503D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9587 -0.0759 -0.0504 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 7.4656 -2.3917 3.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0510 0.2915 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9341 -0.1322 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.3184 -5.4718 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1n(CC2CO2)sc2c1cccc2
+ OpenBabel08191913503D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ 2.3452 -0.0264 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2262 2.8341 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8938 2.8306 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0322 3.5379 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5232 1.1783 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNc1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913503D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9638 -0.0480 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.1070 1.1606 3.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2080 1.1223 2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0254 1.0172 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7697 -0.7370 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3454 1.9138 3.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6064 0.9919 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12.1962 1.1729 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8796 0.9797 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6302 0.8972 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C
+ OpenBabel08191913503D
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 0.9270 -0.0654 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4081 0.8039 1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1497 1.1247 3.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1987 1.8315 3.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1708 2.4592 3.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3314 2.1490 1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4195 1.3580 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0629 3.4719 3.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8706 3.7529 5.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8195 3.1775 6.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3659 3.7236 7.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9547 4.9865 7.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3780 5.7369 8.5825 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2888 5.2788 7.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6826 4.6660 5.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1700 4.1706 3.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2690 6.1440 2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2190 5.4917 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2005 4.1287 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.2416 6.1933 1.1408 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2242 7.6607 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2814 5.4276 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2049 1.8595 4.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1796 2.5277 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5252 1.1869 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3725 2.2765 5.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5543 3.2552 7.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9403 5.9885 7.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3975 7.1964 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0160 3.5581 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.4029 8.0421 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8224 4.7642 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8468 4.8601 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9320 6.1012 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4295 -2.3037 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8561 -1.4973 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3493 -1.3839 3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc([N+](=O)[O-])c(cc1C)N
+ OpenBabel08191913503D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0347 -0.0007 0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0332 2.9847 2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1033 2.4978 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6096 1.2592 2.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8020 0.4012 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1843 -1.0573 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7824 3.2478 3.8364 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5247 -0.6212 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6006 0.9634 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2205 -1.5448 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1451 -1.1157 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4565 -1.5383 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4144 4.1495 4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6217 2.8666 4.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1N)cccc2
+ OpenBabel08191913503D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0382 -0.0769 0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3282 -0.8771 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6684 -2.1271 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0605 -2.9209 -1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1707 -2.4726 -2.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5711 -1.1406 -2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7724 -0.3453 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1375 1.0511 -1.1240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7177 -0.6695 -2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5670 -1.4832 -3.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3252 -2.8379 -3.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9794 -3.2619 -3.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2508 -3.9303 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9853 1.4473 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5429 1.6238 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9199 0.3812 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4563 -1.0966 -3.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1240 -3.5438 -3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6096 -4.1309 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O
+ OpenBabel08191913503D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0773 0.0050 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0168 -2.5755 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3697 -2.5657 -1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3153 -3.2363 -2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9860 -4.0357 -3.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6277 -4.1916 -4.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3006 -5.1612 -5.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6630 -6.6856 -6.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3310 -5.7942 -5.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6661 -5.5379 -5.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9946 -4.6879 -4.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4541 -4.4548 -4.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3694 -5.0454 -4.8033 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5924 -2.3525 -3.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9637 -3.7263 -4.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6472 -2.0161 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3375 -3.1617 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0259 -7.5973 -6.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4405 -6.0053 -6.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7551 -3.4238 -2.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C
+ OpenBabel08191913503D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.9275 2.7946 3.0052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4341 4.5279 0.8840 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2663 0.7555 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5457 5.9964 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCn1c(N)nc2c1c(C)cc1c2cccn1
+ OpenBabel08191913503D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0481 -0.0648 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5414 1.0954 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[n+]1c2ccccc2cc2c1cccc2N
+ OpenBabel08191913503D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.3572 1.3308 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0379 0.0343 5.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4397 -2.2654 4.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl
+ OpenBabel08191913503D
+
+ 81 85 0 0 1 0 0 0 0 0999 V2000
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+ 38 81 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C
+ OpenBabel08191913503D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0766 0.0043 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3498 -1.9636 -3.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8267 -0.6809 -2.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2401 -0.8235 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.2662 -2.5757 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913503D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0682 0.0731 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3118 -0.7965 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9941 -1.9888 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3954 -1.9947 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1076 -0.8254 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4417 0.4132 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0192 0.4398 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3027 1.6016 -1.3366 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9835 2.7295 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3872 2.8177 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1707 1.6951 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1
+ OpenBabel08191913503D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
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+ 0.8966 0.6938 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2447 -0.4138 -5.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6994 -8.3528 -9.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCCC(C(=O)O)N
+ OpenBabel08191913503D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0364 -0.0218 0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5464 1.1547 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0531 2.4189 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5464 2.4668 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9736 2.4668 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4803 3.6832 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9736 4.9475 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7995 5.7998 -1.6558 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5236 1.1547 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9031 3.3568 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9031 1.6104 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3303 2.5004 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3303 1.5768 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1236 3.6496 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7558 6.0082 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2903 4.4996 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2903 3.7153 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3
+ OpenBabel08191913503D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)C(=O)C1OC1c1ccccc1
+ OpenBabel08191913503D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0776 0.0261 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6043 0.7341 1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0085 0.3450 3.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(C(C(Cl)(F)F)(F)F)Cl
+ OpenBabel08191913503D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
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+ 2.8592 -3.0323 -2.0731 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3
+ OpenBabel08191913503D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0579 0.0632 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3
+ OpenBabel08191913503D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
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+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 43 1 0 0 0 0
+ 21 22 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C
+ OpenBabel08191913503D
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1664 -0.5363 0.8931 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4479 -0.3120 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4592 0.3492 -0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1141 0.5619 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6133 1.2952 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9981 2.6114 -2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7162 3.2520 -3.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0406 2.6171 -4.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6589 1.2863 -4.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9271 0.6314 -3.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7759 3.3294 -5.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7003 -0.7784 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9391 -0.3037 2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0874 -0.7098 3.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9883 -1.5660 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7222 -2.0343 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5860 -1.6537 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3105 -2.2023 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2542 -1.9883 3.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8981 -1.0145 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5072 3.1287 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0285 4.2670 -3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1429 0.7675 -5.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6133 -0.3828 -3.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7225 3.3512 -6.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2686 2.8141 -6.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1480 4.3308 -5.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2509 0.3741 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2710 -0.3560 4.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4132 -2.7099 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2272 -1.3951 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3953 -2.7565 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1126 -2.8465 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9931 -2.4914 4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.8402 -1.1226 3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.8206 -2.6483 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 50 1 0 0 0 0
+ 27 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1
+ OpenBabel08191913503D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 3.6310 1.3740 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7120 0.4020 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0870 -0.9770 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1170 -1.9380 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5264 -3.3486 -0.1063 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.6778 -4.2335 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8563 -3.6745 -0.1530 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.8010 -1.6510 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4030 -0.2590 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3610 0.7340 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9250 2.0970 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3700 2.4070 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3690 1.4330 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9680 0.0680 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9620 -0.9630 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5620 -2.3530 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2120 -2.6420 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3290 -0.5970 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7120 0.7090 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7610 1.7010 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6037 1.1423 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1201 -1.2537 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6521 2.8812 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6535 3.4377 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2904 -3.1350 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0842 -3.6681 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0767 -1.3618 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7513 0.9623 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0846 2.7195 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(N=O)CCCC
+ OpenBabel08191913503D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9558 -0.0175 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4658 1.3247 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3506 2.0399 -0.6583 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6468 1.5378 -1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8209 1.9266 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3057 1.0464 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9348 -0.3332 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4462 -0.2102 2.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5991 -0.2883 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5991 -0.7237 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0258 -0.0175 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8849 2.0132 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3780 2.8978 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5642 1.4845 3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7583 0.9598 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5721 -0.9528 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6763 -0.7713 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7047 0.2279 3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8891 -1.1814 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8089 0.4094 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O
+ OpenBabel08191913503D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0484 0.0289 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5751 -0.5944 -1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9181 -0.0589 -2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0324 1.3806 -4.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6400 1.2511 -4.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0549 0.2160 -3.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3687 -0.1540 -3.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6656 -0.7500 -2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3434 0.0898 -3.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1025 0.7306 -5.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7309 1.1658 -5.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4586 1.7662 -6.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2352 0.9832 -6.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3318 1.7567 -5.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3799 2.3562 -4.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3622 1.9770 -6.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3165 1.4253 -7.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2157 0.6448 -8.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1764 0.4297 -7.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0568 -0.3552 -7.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9954 -0.5738 -6.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1713 0.0994 -9.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1619 -0.5998 -9.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1494 0.2776 -10.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2766 1.0235 -10.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4129 1.6406 -8.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4349 2.3305 -8.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6917 -0.5095 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6917 1.0369 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1184 0.0289 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9801 0.1061 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3439 2.0514 -3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6542 0.5099 -4.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1167 1.8669 -4.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9154 1.7533 -5.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3409 -0.2229 -3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3460 1.5715 -3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5415 3.0065 -4.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2861 2.9127 -4.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2009 2.5701 -6.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5681 0.3659 -6.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3726 -1.0691 -6.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2457 -1.1829 -7.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0528 -0.1735 -11.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0395 1.1515 -10.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 29 1 0 0 0 0
+ 28 48 1 0 0 0 0
+ 29 30 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1ccco1
+ OpenBabel08191913503D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9791 0.0286 0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2500 0.0286 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0100 0.4119 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6867 1.4722 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5725 1.4262 -3.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3678 0.3406 -2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0381 -0.3035 -1.6857 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7850 -0.2412 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9237 2.1974 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6074 2.1177 -3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1383 0.0316 -3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 8 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(C(=N)N[N+](=O)[O-])N=O
+ OpenBabel08191913503D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0653 -0.0749 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5587 1.0407 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0486 2.3336 0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0934 3.3758 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5319 4.5329 -0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3519 3.1253 0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8252 1.8764 0.5881 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.0307 1.6674 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9349 0.9050 0.9633 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4447 2.5756 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8535 3.6540 -0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7087 0.0809 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7087 -1.0159 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1353 -0.0749 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5113 1.0407 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9153 0.8850 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5348 4.7068 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0147 3.8485 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 2 15 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+M CHG 2 7 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0188 0.0959 0.0213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7988 0.0959 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4790 -0.6425 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9990 -0.6425 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7005 0.5274 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7568 2.0164 0.5650 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7951 -0.6277 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(Cl)c(c(c1)Cl)Cl
+ OpenBabel08191913503D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9299 -0.0364 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2199 1.1423 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8814 1.5828 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5343 2.6717 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9541 3.1981 0.9781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1574 3.3779 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0642 2.9954 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0692 4.8383 -1.4621 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9299 -0.0364 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2110 1.0380 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl
+ OpenBabel08191913503D
+
+ 47 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9494 -0.0251 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4427 1.4078 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9494 2.1032 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4427 1.3657 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9773 1.3657 -2.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4506 0.7161 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9606 -0.6696 -1.2295 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1155 -1.1317 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4390 -0.8317 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5335 0.1875 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6509 -0.4686 2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3157 -1.5933 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0464 -1.1939 -3.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8091 -3.0262 -2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6273 1.4078 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5927 3.1119 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0939 1.2352 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5206 0.7161 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8475 -2.6630 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1161 -1.2347 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1291 1.0042 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9217 0.5501 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2627 -0.8313 3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4214 0.2488 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0552 -1.2853 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1657 -3.5157 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1657 -3.5453 -3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ON1CN(Cl)CN(C1)Cl
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0674 0.0545 0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6108 1.1177 0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2926 2.4783 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3178 2.8359 -0.7625 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1389 4.3508 -0.9173 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0242 2.9640 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7091 1.6231 -1.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8016 1.1902 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3012 1.7926 -1.9281 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0674 0.0545 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7490 3.2178 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2942 2.4220 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1282 3.2515 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5362 3.7098 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2696 0.2302 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3829 1.9021 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H](C=O)CC
+ OpenBabel08191913503D
+
+ 25 24 0 0 1 0 0 0 0 0999 V2000
+ -4.2687 -1.5749 2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0269 -0.3737 3.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8558 -0.6612 4.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6105 -0.9328 3.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1039 0.2403 2.7926 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.0516 -0.5266 3.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6105 1.5397 3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1039 2.7128 2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3920 -1.7661 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0931 -1.3725 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4911 -2.4317 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8046 0.4830 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9036 -0.1826 4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6857 0.1844 5.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0782 -1.5180 5.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7861 -1.1351 4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7807 -1.7783 2.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4605 0.1515 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9511 0.8861 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6805 1.5397 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2539 1.6286 4.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4605 2.6240 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4605 3.6275 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0339 2.7128 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C1=CCCN(C1)N=O
+ OpenBabel08191913503D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9275 -0.0345 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4541 -1.3731 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9758 -3.8768 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6029 -5.2460 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8034 -6.2596 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6274 -6.1326 -1.1993 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2409 -4.7995 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3822 -7.2411 -0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8451 -8.3351 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5708 0.4848 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5812 -3.0211 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5930 -5.1828 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6284 -5.5747 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9514 -6.0664 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1369 -7.2513 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0652 -4.7251 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5623 -4.6990 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(C(=O)Nc1ccccc1)C
+ OpenBabel08191913503D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9163 0.0148 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4430 0.0447 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9496 1.3015 -1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4196 1.3015 -1.9745 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1546 1.3298 -3.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4255 1.3298 -3.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4196 1.3582 -4.5199 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9496 1.3582 -4.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2702 0.5240 -5.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1089 0.8181 -5.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7959 1.5441 -4.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0665 2.2941 -3.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1546 1.2731 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9163 0.0148 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6270 0.0447 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6314 0.4248 -6.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5656 2.9970 -3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCSCCSP(=S)(OC)OC
+ OpenBabel08191913503D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9277 -0.0521 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7377 0.3743 -2.3998 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5856 0.5965 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5711 -0.6991 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5711 0.9417 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6489 -0.5448 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7777 0.1022 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1911 -1.8791 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4111 -1.3069 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9844 -1.6537 -3.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9565 3.0741 -4.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2289 -0.1813 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2289 1.5418 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6556 0.5965 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C
+ OpenBabel08191913503D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9523 0.0250 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0768 -2.8703 4.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(COc1cccc2c1cc[nH]2)CNC(C)C
+ OpenBabel08191913503D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ 2.9536 -0.6884 -3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4998 -0.9893 -5.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9269 -0.9347 -6.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913503D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9573 0.0182 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4840 0.9908 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5237 -0.2837 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1
+ OpenBabel08191913503D
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 0.9949 0.0210 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4882 -1.3544 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0103 -3.2821 4.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8745 -2.4490 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2069 -2.8460 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.0803 -2.3080 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7788 -2.1557 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6121 -0.6982 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5436 -0.2085 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2584 -1.3921 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7103 -1.6660 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6174 -0.3218 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=Cc2c3c1cccc3ccc2
+ OpenBabel08191913503D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+ 2.3932 -2.4313 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4734 2.2109 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8777 2.2352 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3241 -2.4753 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6265 -4.5443 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0651 -4.4901 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1847 -3.1831 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3064 -1.0037 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0265 1.0662 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCN(C(=O)N)N=O
+ OpenBabel08191913503D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9677 0.0669 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4610 -0.5615 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0590 1.6694 2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5656 1.0410 3.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0756 1.8159 4.7463 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0309 2.4406 5.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6073 3.1105 6.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4761 2.2904 5.4500 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6111 1.0732 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6090 -0.5615 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8177 -1.5678 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6110 -0.2026 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0377 0.2398 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8177 2.2334 3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8177 2.1117 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4156 2.6757 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4156 1.1053 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6356 1.0410 3.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2090 0.0347 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8161 1.7527 4.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1390 2.7239 6.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C(=C)C
+ OpenBabel08191913503D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0555 -0.0438 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5488 -1.3173 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4183 -1.3928 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6988 0.8051 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5212 -1.3173 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3976 -1.5571 5.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8622 -2.3260 3.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8622 -0.5806 3.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5856 -1.5236 5.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2
+ OpenBabel08191913503D
+
+ 64 67 0 0 0 0 0 0 0 0999 V2000
+ 1.0241 -0.0628 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5175 -1.4563 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8579 -1.6984 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7311 -1.7816 1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7927 -0.5518 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4176 -3.0076 -0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4086 -4.1173 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5130 -1.1408 2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2661 -3.5936 2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6594 -2.1408 4.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3704 -7.4917 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9120 -5.6067 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9361 -0.0480 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4294 -1.4653 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3013 -2.0174 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C
+ OpenBabel08191913503D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9179 0.0347 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4279 -0.4244 -1.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4172 -1.6239 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5767 -3.4979 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3694 -4.4816 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1592 -5.6187 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1707 -5.7721 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3995 -4.7377 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6060 -3.6234 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5809 -5.0874 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8257 -4.2673 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3833 -5.1757 2.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2778 -6.2737 3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7816 -6.8166 1.8131 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9360 -7.5054 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8353 -7.4009 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7065 -7.7920 2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7754 -2.8696 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2206 -7.6605 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3693 -8.2665 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0847 -8.6092 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3467 -8.1561 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9055 -7.3207 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2180 -1.1910 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5910 -1.2060 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3470 -0.0150 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6060 1.1960 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2330 1.2040 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8130 -0.0268 0.1807 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2887 2.1378 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Nc1ccccc1)C
+ OpenBabel08191913503D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0352 -0.0702 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5285 0.8802 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0633 3.3328 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2768 4.2064 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5219 5.3732 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6141 5.5013 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8025 4.5669 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9844 3.4672 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9915 0.8802 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6785 0.2491 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6785 -1.0586 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1052 -0.0702 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8852 0.5608 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0214 2.4207 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9818 4.0161 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2200 6.2100 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3138 6.2936 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5986 4.6941 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1933 2.7121 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3481 -0.1082 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3481 1.5492 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3481 1.1995 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1
+ OpenBabel08191913503D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0535 -0.0789 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3244 -0.0789 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0638 1.1968 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4044 1.2149 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1765 -0.0414 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4470 -0.0084 -0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4708 -1.3359 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0651 -1.3568 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3831 -2.5720 -0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0857 -3.7633 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3337 -5.0842 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4759 -3.7594 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1854 -2.5400 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5308 -2.8199 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7392 -4.1908 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4891 -4.8291 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4143 -6.2206 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5768 -6.9697 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8152 -6.3370 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8976 -4.9607 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3213 2.4655 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3219 3.4168 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9829 3.8022 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9203 2.1524 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5958 -5.6397 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5953 -5.6478 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2805 -4.8951 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2713 -2.1185 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4615 -6.7075 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5233 -8.0383 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7107 -6.9226 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8553 -4.4835 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3129 3.3329 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5879 3.9311 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5507 4.6400 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4050 3.8210 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 15 20 2 0 0 0 0
+ 16 17 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 29 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 30 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+ 23 35 1 0 0 0 0
+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)n1cncc1
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0621 -0.0709 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5554 0.2039 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1752 1.2191 1.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9106 -0.7046 2.5395 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1244 -1.2352 2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9980 -1.8223 4.0399 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7663 -1.6436 4.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1190 -0.9830 3.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7054 0.6898 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7054 -1.0251 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1321 -0.0709 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0032 -1.1982 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3572 -1.9935 5.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9119 -0.7040 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C
+ OpenBabel08191913503D
+
+ 34 34 0 0 1 0 0 0 0 0999 V2000
+ 0.9365 0.0640 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2074 0.0640 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5231 0.0640 0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2581 -1.1865 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8909 -2.2019 0.8746 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5644 -1.8722 2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3623 -2.1598 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8225 -2.5592 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.3573 -2.4679 -0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0727 -2.7017 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4881 -2.9277 2.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1700 -3.8897 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6908 -4.0017 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3390 -3.6162 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1805 -3.0685 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0671 -5.4312 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9996 -1.5740 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3101 -0.9944 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6266 -1.8802 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2522 -0.9025 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2886 -2.6018 2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0183 -2.8268 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0419 -1.1643 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2402 -1.9041 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7135 -4.1180 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8235 -4.5794 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4044 -3.6443 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0354 -4.3065 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2439 -3.1482 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7249 -3.3395 -2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9173 -2.0609 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7262 -6.0910 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6095 -5.7008 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1305 -5.5081 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 17 1 0 0 0 0
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+ 5 4 1 6 0 0 0
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+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc2c(n1C)ccc1c2ccnc1
+ OpenBabel08191913503D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0325 -0.0714 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2975 -0.8904 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7094 -0.4886 -1.9169 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0000 -1.5613 -2.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1121 -2.5868 -2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6292 -2.1280 -1.2920 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6552 -2.8978 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0890 -3.8536 -2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9133 -4.1506 -3.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8084 -3.2037 -4.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8919 -1.8942 -3.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8237 -1.0342 -4.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6209 -1.4656 -5.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5056 -2.7289 -6.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6161 -3.5751 -5.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5225 0.4969 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0525 -0.0714 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6013 -2.4074 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3915 -2.9650 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7195 -3.8815 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5901 -4.5963 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8791 -5.1267 -4.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9300 -0.0372 -4.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3323 -0.7928 -5.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5355 -4.5664 -5.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C=C(\CCC=C(C)C)/C
+ OpenBabel08191913503D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0472 -0.0448 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3181 -0.0448 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0781 1.0722 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4385 1.0722 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1985 -0.0448 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0723 -0.7698 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0601 0.2106 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3976 -0.0004 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3853 0.9800 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9042 -1.2164 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1985 2.1892 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8531 -0.8311 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5431 1.8585 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8136 0.3694 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5031 -0.7349 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6073 -1.5561 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4572 -1.1840 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7034 1.0666 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0005 1.3941 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0005 0.4696 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8503 1.7663 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5476 -1.1821 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5476 -2.1067 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9742 -1.2164 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9400 2.2030 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9400 3.1276 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2504 2.0233 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2c(cc1O)CCN[C@@]12CSC2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4
+ OpenBabel08191913503D
+
+ 97105 0 0 1 0 0 0 0 0999 V2000
+ 0.9437 0.0719 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4703 -0.3612 -1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8134 0.3638 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1206 0.7649 -2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2117 1.6542 -4.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1584 0.8128 -3.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5128 0.4149 -3.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8607 2.9627 -5.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2131 3.6376 -5.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2454 2.5551 -5.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9341 2.0090 -3.6999 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.2303 3.0818 -2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1803 4.5236 -2.9724 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5173 5.1731 -4.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2211 4.1003 -5.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0360 4.4367 -6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9565 5.8012 -7.3819 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0664 6.8229 -6.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2359 6.5162 -5.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7264 3.8115 -9.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0064 2.1096 -7.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1909 1.7715 -6.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3031 2.7669 -5.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3505 1.5501 -3.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6637 0.3557 -4.5436 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.9736 1.1917 -6.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3
+ OpenBabel08191913503D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(C1=C(Br)C(=O)OC1)Br
+ OpenBabel08191913503D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0520 -0.0389 0.0760 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0120 -0.0389 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1(CO1)C(=O)N
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)Nc1ccccc1
+ OpenBabel08191913503D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c2ccc3c(c2cc2c1cccc2)cccc3
+ OpenBabel08191913503D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ -3.2687 0.0138 -0.0439 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.8843 -1.0465 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 6 9 1 17 1 19 -1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
+ 1.0601 0.0267 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5534 0.1997 -1.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.1288 1.5791 -2.5190 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3806 0.0824 -2.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9900 -0.4360 -3.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7200 -0.6453 -1.5965 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1864 -1.8386 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4750 -1.9091 0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7524 -3.2032 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6389 -4.1311 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1943 -3.3585 -1.7020 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8608 -5.5748 -0.0373 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.7352 -6.3282 -0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2081 -6.0785 1.1885 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 2.1301 0.0267 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3635 -0.0930 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1356 2.1468 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8843 2.2076 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6713 2.3655 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0289 -3.4547 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC
+ OpenBabel08191913503D
+
+ 80 79 0 0 1 0 0 0 0 0999 V2000
+ 0.4811 5.6287 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4148 4.0975 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6144 3.7973 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1077 2.6491 -1.0748 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.8856 1.6589 -1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0995 0.6945 -0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8190 0.1051 -2.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6814 1.3076 -3.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9574 2.4967 -2.6287 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.8100 3.7839 -3.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8011 3.7839 -4.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2677 -1.4488 -0.9841 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9702 -0.7481 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1883 -3.4683 2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4967 -2.7532 4.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4523 -2.8678 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6844 2.8176 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4644 1.7880 -4.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0377 1.6694 -3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 79 1 0 0 0 0
+ 29 80 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc(cc1)N=O
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0139 0.0131 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5572 0.6981 0.9968 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5125 1.2907 1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2966 1.2126 3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0731 2.1222 4.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1532 2.7367 3.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3461 2.7201 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5470 1.9587 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0973 3.4028 4.5279 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0901 3.9637 4.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0139 0.0131 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4456 0.7970 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6054 0.5265 3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7637 2.3264 5.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1306 3.3085 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7603 1.9035 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CNc1ccc(cc1)Oc1ccc(cc1)Cl
+ OpenBabel08191913503D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9720 0.0373 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2429 0.0373 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9779 0.6537 1.2023 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4479 0.6537 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1273 0.3202 2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5064 0.6351 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1934 0.8771 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4640 1.1323 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0993 0.9734 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6134 0.8726 1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3138 1.1380 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1435 0.1687 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9702 0.6397 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7628 1.7566 -2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8802 2.6438 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1317 2.3045 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5877 2.0892 -3.7922 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7779 -0.4114 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4679 1.0814 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6524 -0.1344 3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0290 0.6802 3.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9631 1.4604 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5564 1.1085 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1580 -0.8442 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8228 0.0498 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7708 3.6162 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3955 2.9865 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC1=C(Cl)C(=O)OC1O
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9768 -0.0969 0.0084 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7568 -0.0969 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2635 -1.4581 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5791 -2.5453 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0378 -2.5962 -0.6620 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2674 -3.7557 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7670 -4.9033 1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7157 -3.2882 1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5216 -1.7603 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4220 -1.3568 2.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1135 0.1090 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1135 0.6554 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3566 -1.2336 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6509 -1.8253 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 13 1 0 0 0 0
+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl
+ OpenBabel08191913503D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ 3.1724 1.2798 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9721 2.3426 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3197 2.2015 -2.7198 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6155 3.5755 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5425 3.6763 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8240 2.5542 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5559 2.7847 1.2622 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1243 5.2609 0.2786 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5328 0.0196 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(O)ccc2c1cccc2
+ OpenBabel08191913503D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC
+ OpenBabel08191913503D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9032 -0.0080 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2200 1.5698 -1.6486 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.3545 1.8568 -2.8331 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1[nH]ccc2-c1c1ccccc1n2
+ OpenBabel08191913503D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ -0.4749 1.2370 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8839 2.4745 3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5328 4.0113 2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(CCCC(=O)c1cccnc1)C
+ OpenBabel08191913503D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C(C(=O)C)Cl
+ OpenBabel08191913503D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9207 -0.0606 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C
+ OpenBabel08191913503D
+
+ 31 34 0 0 0 0 0 0 0 0999 V2000
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCC(CC1)N=C=NC1CCCCC1
+ OpenBabel08191913503D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+ 15 36 1 0 0 0 0
+ 15 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1CCC2CC1C2(C)C
+ OpenBabel08191913503D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9404 -0.0387 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4337 1.3341 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2083 3.2104 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0078 1.2338 2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6304 1.1866 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2434 2.5561 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6936 3.5556 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5485 2.4943 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5837 -0.7726 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5837 -0.2713 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0104 -0.0387 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4755 1.3899 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8154 2.8743 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1716 3.4236 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1131 2.7567 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3172 4.2735 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0652 3.4472 2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4321 0.7575 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9735 0.7788 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2098 0.3571 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5260 3.1546 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9838 4.4689 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8880 3.7470 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5131 1.6793 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6892 3.4105 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3618 2.3495 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1
+ OpenBabel08191913503D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9506 0.0802 0.0336 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3206 0.0802 0.0336 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9337 -0.7778 0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0556 1.1087 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6475 2.4056 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2326 3.3959 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1883 3.0861 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5924 1.7587 -2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0801 0.7699 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6030 -0.5398 -1.6512 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6156 -0.8629 -2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1529 0.0762 -3.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5611 1.3541 -3.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9893 2.2064 -4.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3240 3.3725 -4.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9053 4.1647 -5.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0984 3.7674 -6.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6792 2.6351 -6.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1564 1.8185 -5.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7365 0.5642 -5.0237 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2269 -0.2341 -4.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8696 2.6635 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9300 4.4145 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6282 3.8597 -2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0204 -1.8529 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3843 3.6397 -4.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4432 5.0863 -6.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5522 4.4000 -7.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5924 2.3610 -6.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6901 -1.1865 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C
+ OpenBabel08191913503D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9077 0.0010 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4011 -1.0027 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8744 -2.2991 -0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2705 -2.5503 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4567 -1.8709 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9976 -3.0198 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7444 -5.1332 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7224 -3.9130 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5720 -5.2472 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8636 -6.1401 -2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5511 -0.2694 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5511 0.9778 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9777 0.0010 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6689 -1.0027 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7577 -0.7323 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6821 -0.7628 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0782 -2.6816 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4731 -3.2536 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1907 -4.7279 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0926 -3.3794 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8363 -5.6313 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1149 -6.0597 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2480 -4.6117 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1313 -6.5245 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3723 -5.6606 -3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4672 -6.9442 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C
+ OpenBabel08191913503D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
+ 2.5300 0.3430 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0960 0.0690 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.5680 -1.2080 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7650 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4150 0.3660 -0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1660 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4610 2.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6668 2.8757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9618 4.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3717 5.2815 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2697 5.0133 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5032 4.1396 2.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6693 3.7353 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8298 4.3616 3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9740 5.2626 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9065 5.6111 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9750 -0.0855 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3557 -2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4814 3.8011 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6116 2.8613 4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6150 4.1740 4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9320 5.7027 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0240 6.3710 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9492 3.5628 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4254 8.1233 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 41 1 0 0 0 0
+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
+ OpenBabel08191913503D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9905 -0.0074 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4838 0.8979 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9904 0.3886 -2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4838 -1.0261 -2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0362 -1.0261 -2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5588 -1.8335 -3.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2918 -3.0332 -3.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0014 -0.8996 -4.5921 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8963 0.3016 -4.2052 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5749 0.3469 -2.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3713 1.3092 -2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0912 1.4798 -5.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9729 2.2760 -5.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2430 3.5018 -5.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3342 3.7527 -6.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3806 2.8902 -6.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2315 1.7376 -5.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5487 -1.2686 -5.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6446 -1.1136 -8.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6729 -1.9380 -8.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6338 -1.0033 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6338 0.3511 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0605 -0.0074 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5862 0.8979 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8405 1.8938 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6338 1.0259 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0604 0.3886 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8404 -1.3847 -3.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8404 -1.6635 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3246 -1.3918 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0065 1.9901 -4.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5123 4.2795 -5.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3961 4.5863 -7.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3292 3.1160 -6.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0416 1.0415 -5.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9269 -0.4336 -7.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3535 -0.5887 -9.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0529 -2.2708 -9.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1363 -2.9053 -7.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0388 -2.4274 -5.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1Br)c1ccc(c(c1)Br)N
+ OpenBabel08191913503D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.4260 2.2030 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0280 0.9990 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4370 0.8920 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0480 -0.3230 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3260 -1.5090 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9320 -1.4250 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3090 -0.2020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5900 -0.1500 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0304 -2.8550 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8951 -3.2491 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5076 -4.4634 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3024 -5.3760 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4466 -4.9609 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8293 -3.7351 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1280 -6.1197 -2.6232 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8700 -6.5972 -0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5912 2.2633 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9873 3.0546 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0325 1.7808 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1169 -0.3666 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3457 -2.3201 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0851 -2.5773 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1550 -4.7319 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1896 -3.4519 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6818 -7.2591 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4881 -6.8602 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(Cc1ccc(cc1)C(C(=O)O)C)C
+ OpenBabel08191913503D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0561 -0.0777 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5495 -1.5107 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0561 -2.2407 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5495 -1.5378 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5623 -0.1529 2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5231 0.3987 3.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1483 -0.2601 4.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3616 1.4057 5.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9705 -1.5107 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6995 0.4171 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5986 0.4455 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8177 1.4207 3.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0820 -2.2129 5.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1262 -3.3029 3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4746 -0.2620 6.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0169 1.0946 7.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2108 0.8500 5.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6061 1.9105 6.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0861 2.1246 5.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3272 -0.9968 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3272 -2.5195 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3272 -1.0159 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1c2ccccc2c(c2c1c1ccccc1cc2)C
+ OpenBabel08191913503D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0826 0.0408 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5759 1.0563 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0359 -0.5845 -2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5969 -1.5968 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5567 -2.8913 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9474 -3.2454 -3.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3813 -2.2877 -4.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4442 -0.9410 -4.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8623 0.0053 -4.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9062 1.2671 -4.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4980 1.6226 -3.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5563 3.0329 -2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1758 3.4067 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2347 4.7307 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6730 5.6974 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0542 5.3526 -3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0023 4.0134 -3.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4066 3.6407 -5.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3639 2.3242 -5.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2864 -0.3622 -6.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7259 -0.9331 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7259 0.2998 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1526 0.0408 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4941 1.0563 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9326 2.0302 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2949 -1.3512 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2220 -3.6540 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8388 2.6664 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9401 5.0153 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7413 4.4000 -5.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6652 2.0752 -6.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6666 0.1529 -7.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3075 -0.0801 -6.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1837 -1.4180 -6.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 -1.4470 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1850 -0.0710 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7080 0.7600 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4124 -2.1594 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4096 -3.5793 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8761 -4.2496 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9545 -5.6528 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3294 -6.3329 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8315 -5.6056 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8381 -4.2319 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1772 -7.7934 0.0993 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.6369 -8.4131 1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5217 -8.4621 -0.9008 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1522 -3.7513 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5625 -6.2011 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4309 -6.1135 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3786 -3.6830 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNCC(c1ccc(c(c1)O)O)O
+ OpenBabel08191913503D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9549 -0.0502 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4649 0.3931 -1.3868 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0051 0.3931 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5118 1.3398 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0051 2.7448 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7412 3.8400 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3240 5.1295 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1814 5.3719 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5706 4.2913 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1632 2.9981 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7067 4.5688 -2.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1545 6.6583 -1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9318 1.3398 -0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5982 -1.0394 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5982 0.6161 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0249 -0.0502 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8049 1.3360 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3618 0.7159 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3618 -0.5960 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1551 1.0170 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6313 3.6791 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8958 5.9557 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7500 2.1752 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2716 3.8223 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9764 6.8539 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2651 1.6414 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cnccn1
+ OpenBabel08191913503D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 2.4400 0.2360 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9540 0.0820 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1010 1.1930 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2270 1.0850 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7150 -0.1620 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8780 -1.2670 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4540 -1.1570 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8572 -0.2339 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8362 -0.2240 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6908 1.2762 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5348 2.1711 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7749 -0.3088 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3143 -2.2440 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1
+ OpenBabel08191913503D
+
+ 29 32 0 0 1 0 0 0 0 0999 V2000
+ 3.6400 -0.7150 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6430 0.7080 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4820 1.4060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2200 0.7210 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2160 -0.7160 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4720 -1.4050 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0020 -1.3980 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2210 -0.7130 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 0.7180 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0040 1.3950 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0052 2.9150 0.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.6359 3.7854 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3563 3.5893 0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4730 1.4010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6450 0.7050 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6400 -0.7080 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4730 -1.3990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5687 -1.2464 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5745 1.2337 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5056 2.4755 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0028 -2.4679 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9779 2.9078 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8954 3.6411 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2060 4.7349 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4924 2.4708 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5758 1.2326 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5686 -1.2395 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4908 -2.4688 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 18 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 16 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2nccc1
+ OpenBabel08191913503D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 3.5260 0.2920 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8400 1.5180 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4470 1.6090 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7210 0.3750 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4120 -0.8740 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8200 -0.8830 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6760 -2.1070 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6750 -2.1290 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4220 -0.9030 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7300 0.3360 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3760 1.5250 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7050 1.5140 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)Nc1ccc2c(c1)cccc2
+ OpenBabel08191913503D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO
+ OpenBabel08191913503D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+ 22 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)N(C(=O)C)O
+ OpenBabel08191913503D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0432 0.0652 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5532 -0.6838 1.2285 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2919 -0.0160 2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1570 2.1498 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C
+ OpenBabel08191913503D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(OC)(C)C
+ OpenBabel08191913503D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0602 -0.0781 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C=C/C=O
+ OpenBabel08191913503D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0256 0.0231 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5189 -1.2411 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccc(cc1)C
+ OpenBabel08191913503D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -0.3847 1.4754 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C
+ OpenBabel08191913503D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+ -0.8959 -2.0765 1.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3973 -0.2642 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6994 -0.9164 0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1728 0.0908 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3469 0.8175 -0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6672 0.2997 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6742 0.2758 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5458 -1.2769 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1008 -2.3551 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8808 -2.8354 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8808 -1.1215 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9739 -2.6012 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3990 -2.9429 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9536 1.2824 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5187 1.6085 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1100 -0.5999 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1100 0.5512 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8335 1.0949 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC
+ OpenBabel08191913503D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
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+ 0.3495 -1.4915 5.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8887 -0.7034 7.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8971 -1.8185 9.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8386 -2.5717 8.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3018 -2.3914 7.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3923 -1.8733 10.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5200 1.0457 3.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0133 2.3114 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6567 0.7876 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5633 -1.3333 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1633 -2.2901 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5708 -2.9403 7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5900 1.0457 3.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1633 1.0100 4.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3700 2.3472 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3700 3.1666 3.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0567 2.3114 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O
+ OpenBabel08191913503D
+
+ 70 75 0 0 1 0 0 0 0 0999 V2000
+ 1.0538 -0.0381 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8395 -0.7395 1.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.8764 -1.3942 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6665 -2.9125 1.9310 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.2591 -4.2088 2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0835 -3.4141 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8223 -0.3568 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8578 -3.1238 -9.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3471 -2.8279 -10.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7265 -5.5097 -9.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3798 -5.8287 -12.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 39 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1cc(C=O)ccc1O
+ OpenBabel08191913503D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0444 0.0050 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5378 -1.1552 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0111 -2.3777 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4147 -7.2750 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2479 -7.4218 0.7672 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8040 -5.7375 -1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1067 -4.4863 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4983 -3.3682 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8305 -2.0768 -2.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6878 0.9262 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1144 0.0050 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5322 -1.1552 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8944 -1.0508 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4289 -4.8835 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0660 -8.1302 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2724 -6.6001 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8168 -4.3775 -3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3903 -1.2670 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C
+ OpenBabel08191913503D
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
+ 0.9336 0.0265 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4436 -0.4096 1.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4015 0.4856 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1618 0.5146 3.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2269 1.0562 4.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2000 1.7969 3.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3421 1.7791 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4128 1.1587 1.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1129 2.6245 4.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C
+ OpenBabel08191913503D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ -0.8983 -0.9582 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CC(=O)NC1=O
+ OpenBabel08191913503D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.2159 0.8831 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5684 -4.3086 5.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 10 1 12 -1 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCCCC(=O)O
+ OpenBabel08191913503D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.3745 1.0419 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCN=C=S
+ OpenBabel08191913503D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9033 0.0215 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2969 -0.9287 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7869 -2.1972 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4691 -2.5410 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0778 -2.9643 -2.6188 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6536 -0.8191 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6536 -0.1151 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O
+ OpenBabel08191913503D
+
+ 52 56 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)CCC(=O)OC
+ OpenBabel08191913503D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)C(=O)/C=C/c1ccccc1
+ OpenBabel08191913503D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C
+ OpenBabel08191913503D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OOC(N=NC)(C)C
+ OpenBabel08191913503D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(Nc1ccccc1C)CC(=O)C
+ OpenBabel08191913503D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C
+ OpenBabel08191913503D
+
+ 63 66 0 0 0 0 0 0 0 0999 V2000
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+ 33 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C
+ OpenBabel08191913503D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
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+ 21 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O
+ OpenBabel08191913503D
+
+ 46 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC
+ OpenBabel08191913503D
+
+ 62 61 0 0 0 0 0 0 0 0999 V2000
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+ 28 62 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C
+ OpenBabel08191913503D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+ 5.3886 -2.9512 5.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0417 -3.8984 3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4217 -0.6626 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4217 -2.3463 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4217 -1.0997 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 21 1 0 0 0 0
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+ 19 40 1 0 0 0 0
+ 19 41 1 0 0 0 0
+ 19 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3
+ OpenBabel08191913503D
+
+ 31 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9375 0.0334 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4679 0.0334 -0.0705 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9781 -1.3549 -0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0712 1.2570 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7242 2.5395 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9864 3.5632 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6259 4.8943 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8928 5.8620 -2.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5204 5.5507 -3.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8839 4.2665 -4.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6237 3.2511 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9977 1.8596 -3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7067 0.8868 -2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0741 -0.5070 -2.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8092 -1.5137 -1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1695 -2.8012 -2.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7973 -3.1260 -3.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0684 -2.1662 -4.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7060 -0.8367 -3.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9867 0.2195 -4.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6322 1.5067 -4.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2428 2.7823 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1441 5.1479 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6157 6.8753 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7205 6.3270 -4.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3660 4.0384 -5.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9661 -3.5708 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0713 -4.1420 -3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5553 -2.4277 -5.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4732 -0.0192 -5.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8420 2.2668 -5.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 30 1 0 0 0 0
+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1
+ OpenBabel08191913503D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0164 0.0808 -0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2873 0.0808 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0473 -1.2228 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1265 -1.2617 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9255 -2.4221 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5379 -3.5352 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4251 -3.4467 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6663 -2.3015 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2884 -4.8443 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3192 -4.8878 1.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7067 -7.2490 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3342 -8.3436 0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1889 -5.9918 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5402 -5.7188 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8392 -4.7972 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9596 -3.9837 3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6414 -4.2672 3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2717 -5.2420 2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0797 -8.3318 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9381 -9.4154 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3535 -9.0930 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2381 -10.1257 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5842 -9.7088 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9648 -8.4634 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0245 -7.4938 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7162 -7.8232 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8223 0.9985 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3368 -0.4847 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9125 -2.3959 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1410 -4.2812 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7602 -2.2786 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2900 -6.1643 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8480 -4.7566 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2624 -3.1477 3.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8867 -3.7221 3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2354 -5.3982 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9280 -9.5739 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5986 -10.3004 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9315 -11.1462 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3466 -10.4545 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9557 -8.2258 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3117 -6.4637 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9829 -7.0494 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 26 27 2 0 0 0 0
+ 26 43 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 44 1 0 0 0 0
+ 28 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C
+ OpenBabel08191913503D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0539 -0.0670 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3248 -0.0670 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0848 1.2466 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6068 2.1187 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0547 1.9687 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8499 3.6856 2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0821 4.2794 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0104 3.4197 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1729 3.9903 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4498 3.7750 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1360 3.4282 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1844 1.2343 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8603 0.1726 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7825 -0.4949 -1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3879 1.9619 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7031 4.7948 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0673 3.0303 2.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6806 3.9305 3.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4031 4.2777 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8598 -0.9917 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0402 1.2701 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2652 1.6167 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5416 4.8219 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7904 4.8830 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4667 4.9418 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5421 4.8281 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5397 -0.0128 -2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1827 1.8688 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6436 1.5219 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5826 4.6745 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9739 5.3547 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9520 5.3173 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9639 2.0528 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6014 4.9819 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2070 3.4413 3.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5281 3.5406 4.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3370 4.2095 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2610 3.7357 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4935 5.3045 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3550 -0.0270 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0100 1.1940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4010 1.2020 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0870 -0.0090 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3840 -1.1890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0050 -1.1880 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1098 -2.4673 -0.0055 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.3359 -2.4762 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4164 -3.6487 -0.0245 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.4580 2.1106 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9372 2.1278 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1564 -0.0207 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4636 -2.1109 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 8 10 1 0 0 0 0
+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O
+ OpenBabel08191913503D
+
+ 45 49 0 0 0 0 0 0 0 0999 V2000
+ -2.3960 1.1350 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1580 0.3090 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0020 0.9760 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1570 0.3010 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4040 1.1260 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1900 -1.0940 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.8180 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1960 -1.0980 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0031 -3.3379 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6253 -4.0290 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6428 -5.4300 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0003 -6.1087 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6345 -5.3893 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6369 -4.0113 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2488 -3.3238 -2.0181 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1966 -7.5373 0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9697 -7.5729 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1834 -6.3375 1.8217 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9261 -5.9778 3.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3355 -4.5242 3.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2420 -5.1669 4.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3011 -8.8163 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8931 -9.9123 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1855 -11.0693 1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1984 -9.8018 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1393 -8.6705 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8069 -8.6463 -1.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1788 -10.9482 -0.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4036 1.7589 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4219 1.7462 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2525 0.4938 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4437 1.7607 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4022 1.7260 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2580 0.4814 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1280 -1.6078 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1329 -1.6100 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1014 -3.4964 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1199 -5.9044 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4445 -6.9129 2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2584 -4.0222 3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0811 -3.7685 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2288 -4.9226 4.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4325 -5.3948 5.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8613 -8.9155 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0708 -11.8405 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 30 1 0 0 0 0
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+ 25 28 1 0 0 0 0
+ 26 27 2 0 0 0 0
+ 28 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl
+ OpenBabel08191913503D
+
+ 87 92 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1c(N)nc2c1cc1ncccc1n2
+ OpenBabel08191913503D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2C3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2
+ OpenBabel08191913503D
+
+ 64 69 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl
+ OpenBabel08191913503D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
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+ 3.4042 -1.2406 -6.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic,mutagenic
+
+$$$$
+OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3
+ OpenBabel08191913503D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9101 0.0271 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4368 1.1885 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1808 1.7795 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1734 2.2648 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9868 2.2390 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7237 5.2310 3.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5349 5.2635 3.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2928 4.2617 2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8313 5.3310 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1558 7.2776 4.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0102 7.2357 5.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9444 6.2345 4.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6988 1.4553 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1465 2.4487 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5601 4.1621 4.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8604 8.0673 4.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1934 7.9966 5.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8385 6.2266 5.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)C(C=C)O
+ OpenBabel08191913503D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0489 0.0239 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5755 1.3179 0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9186 1.8896 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0198 2.6372 2.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5390 3.5032 3.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1878 4.1208 5.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0370 5.6194 4.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2090 6.3363 5.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3705 3.7067 6.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6922 -0.2393 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0719 2.5662 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0707 4.3044 3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8509 1.1292 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5821 6.1105 4.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1029 7.3912 5.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6639 5.8451 6.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4148 3.9211 5.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCC(=O)N(Cc1ccccc1)C
+ OpenBabel08191913503D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0989 -0.0144 -0.0023 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0589 -0.0144 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5656 -0.7028 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2963 -1.7385 1.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3653 1.0273 2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0987 0.6863 3.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2722 1.7045 3.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6886 1.2879 4.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0461 0.0329 5.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2244 -0.9260 4.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8148 -0.5878 3.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7005 -0.8363 3.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4156 -0.5384 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4156 0.9941 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9003 1.7958 3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1069 1.3709 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3530 2.7145 3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1582 2.0421 5.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9312 -0.2199 5.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3930 -1.9545 4.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4007 -1.3581 3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3438 -1.8448 3.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7705 -0.8363 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3438 -0.3123 4.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)cccn2
+ OpenBabel08191913503D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+ 0.3610 0.2444 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7473 -0.3934 -2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3184 1.3278 -2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6324 0.9005 -4.7351 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9354 1.5905 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9575 2.4864 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0356 3.7249 -3.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+S=C=S
+ OpenBabel08191913503D
+
+ 3 2 0 0 0 0 0 0 0 0999 V2000
+ 0.9504 -0.0660 -0.0564 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5704 -0.0660 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1903 -0.0660 -0.0564 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCO[Si](OCC)(OCC)C
+ OpenBabel08191913503D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0722 -0.0646 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5655 -0.4370 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0389 0.5087 2.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8089 0.5087 2.3068 Si 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9255 -1.4515 4.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4322 -0.4392 5.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9255 -0.0034 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4322 -1.3880 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4322 1.7541 3.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7155 0.9101 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5045 -0.4370 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0755 0.5355 4.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0755 -0.7014 6.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5022 -0.4392 5.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8555 -0.0034 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0755 2.7288 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5022 1.7541 3.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN(c1ccc(cc1)c1ccccc1)O
+ OpenBabel08191913503D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0162 -0.0727 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0221 -1.3354 0.2287 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4921 -1.3354 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1715 -2.2905 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5506 -2.3763 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2376 -1.4418 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5082 -0.4876 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1434 -0.4197 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7576 -1.4278 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4365 -1.3327 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8182 -1.6215 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5051 -1.6264 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7756 -1.6518 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4094 -1.5069 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3371 -2.5122 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8221 0.8464 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6966 -2.9075 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0731 -3.2598 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0073 0.2165 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6006 0.3782 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9593 -1.0651 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3431 -1.8519 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5749 -1.6113 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2758 -1.7864 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8659 -1.4573 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9869 -3.2661 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1=CCN2[C@H]1[C@H](O)CC2
+ OpenBabel08191913503D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9608 -0.0642 0.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4874 1.1996 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9941 1.4667 1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7758 2.5727 2.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4093 2.4471 3.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5737 0.9974 4.1623 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7672 0.5132 2.7788 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.1795 -0.9053 2.7849 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2
+ OpenBabel08191913503D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O
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+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(C(=O)N)N=O
+ OpenBabel08191913503D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-]
+ OpenBabel08191913503D
+
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+M CHG 4 1 -1 2 1 25 1 27 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1cc1ccc3c(c1n2)cccc3
+ OpenBabel08191913503D
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+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1
+ OpenBabel08191913503D
+
+ 38 44 0 0 0 0 0 0 0 0999 V2000
+ 2.8390 1.5560 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7240 0.5160 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3950 1.6300 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7740 1.6450 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5005 2.8614 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5149 3.8569 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0638 4.1603 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2604 4.5437 1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5000 0.5570 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8500 -0.5550 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4650 -0.5890 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8080 -1.7210 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7070 -1.7690 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0940 -2.5890 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8347 4.8695 3.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1640 4.5030 3.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9418 4.1236 2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4586 4.0899 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3785 2.3868 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3963 4.9046 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4166 -1.3920 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1694 -1.8329 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0651 -1.9131 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2592 5.3888 3.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5370 4.5360 4.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9519 3.8369 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC([N+](=O)[O-])(Br)Br
+ OpenBabel08191913503D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 0.9742 -0.0693 -0.0673 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9342 -0.0693 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4242 -1.0024 -1.0921 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.1292 -0.5924 -2.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0933 -2.3301 -1.0241 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.5875 1.7360 -0.4616 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 3 1 5 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1
+ OpenBabel08191913503D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ 1.0223 0.6774 2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9890 0.0159 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8723 1.9610 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5543 0.9969 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C
+ OpenBabel08191913503D
+
+ 42 41 0 0 0 0 0 0 0 0999 V2000
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+ 0.5146 0.7928 -3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7912 1.7337 -5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)OC1CO1
+ OpenBabel08191913503D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9256 -0.0668 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1906 1.1887 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0803 1.1887 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1906 3.6144 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1053 4.7096 -1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2954 2.7124 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3988 5.6858 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913503D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8536 1.3523 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6909 -0.9629 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cnc(n1C)C
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9334 0.0741 0.0084 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3034 0.0741 0.0084 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0384 1.0889 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6721 2.0150 -1.8977 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8469 3.0011 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9385 4.7749 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0784 4.5990 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccc(cc1N)NC(=O)C
+ OpenBabel08191913503D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0290 0.0957 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5224 -1.2683 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9957 -2.2611 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1308 -2.8306 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2304 -1.3401 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6724 0.3078 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6724 0.8438 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0990 0.0957 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5476 -1.2683 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8790 -1.4804 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2589 -4.5781 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6830 -4.9196 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2546 -0.7199 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7241 0.0548 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3472 0.7112 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1970 -2.2299 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5029 -5.6088 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6990 -5.5152 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7925 -6.4909 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(Cc1ccccc1)C
+ OpenBabel08191913503D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9084 0.0374 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4184 -1.0639 -0.8270 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0516 -1.0639 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5583 0.2590 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7401 1.3504 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3354 2.5942 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3937 2.7418 -2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1220 1.6134 -2.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6704 0.3765 -2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9084 -0.8859 -2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5517 -0.0921 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5517 0.9686 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9784 0.0374 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4083 -1.8655 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4083 -1.1934 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2520 1.2610 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8976 3.4765 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6664 3.6933 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0571 1.6947 -3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2199 -0.4999 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5517 0.0453 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9784 -0.8859 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5517 -1.6875 -2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 9 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C
+ OpenBabel08191913503D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
+ -0.9300 -0.2519 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5844 -0.1216 1.3907 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9757 1.1178 2.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2761 1.1093 3.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3585 -0.0778 4.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2616 -1.3702 3.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2466 -2.5305 4.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1199 -3.8697 3.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3437 -2.4844 5.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2978 -3.5751 6.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4876 -1.3338 6.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5017 -0.1060 5.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6568 1.0956 6.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6389 -1.3852 7.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6284 -2.5045 8.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7920 -0.1827 8.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1909 -1.3448 2.0415 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6101 -1.4832 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -1.1236 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3143 0.6224 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2832 -0.2866 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9410 -0.0469 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4510 2.0388 3.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2022 -3.8973 2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9424 -3.9969 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1260 -4.6577 4.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6652 1.9768 5.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8915 -0.2165 9.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5272 -2.1448 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5933 -1.4964 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1985 -0.6556 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0374 -2.3953 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 19 1 0 0 0 0
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+ 18 30 1 0 0 0 0
+ 18 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O
+ OpenBabel08191913503D
+
+ 45 45 0 0 1 0 0 0 0 0999 V2000
+ 5.7989 13.9410 -9.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3946 13.3305 -7.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9358 13.6508 -7.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0672 13.0741 -8.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2533 11.5665 -8.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3902 11.2763 -7.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5217 10.6996 -8.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7077 9.1921 -8.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3034 8.5816 -7.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1554 8.9019 -6.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0550 7.8936 -6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4959 8.2568 -6.3349 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.6340 9.6536 -5.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0547 10.4393 -7.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9835 11.5952 -7.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5633 9.5734 -7.9534 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4030 8.2588 -7.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9072 7.3691 -8.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1875 13.5350 -10.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8258 13.7155 -9.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6679 15.0022 -9.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5256 12.2693 -8.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0060 13.7364 -7.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6512 13.2210 -6.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8048 14.7120 -7.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3518 13.5038 -9.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2802 11.3411 -9.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4604 11.3620 -6.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1056 10.8465 -6.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5053 10.9251 -8.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8062 11.1294 -9.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0963 8.7861 -9.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7346 8.9666 -8.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4344 7.5203 -7.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9148 8.9875 -6.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4747 9.9203 -6.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7357 6.8751 -6.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8526 7.5403 -5.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7408 10.0230 -5.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3804 9.6976 -5.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NCNC(=O)N1
+ OpenBabel08191913503D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 2.2060 -0.9710 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2120 -0.3010 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1750 1.0400 0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0010 1.7300 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1530 1.0420 0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2150 -0.2870 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2200 -0.9630 0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0030 -0.8520 -0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9458 1.5392 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0042 2.7410 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0192 1.7368 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8940 1.5355 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0074 -1.6842 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl
+ OpenBabel08191913503D
+
+ 27 31 0 0 1 0 0 0 0 0999 V2000
+ 0.9789 0.0507 -0.0836 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7589 0.0507 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4391 1.1477 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5491 2.5831 -1.0753 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9591 1.1477 -0.5132 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4054 2.3867 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1637 2.9016 -1.2487 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.7775 3.2874 -0.6045 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2953 1.8947 -2.3681 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.4633 0.6828 -1.8606 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.5444 -0.4408 -1.6315 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.5529 -0.1164 -2.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7692 1.3900 -2.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.1731 1.2502 -0.9057 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.3623 0.0374 -0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 9.5671 1.0090 -0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9668 3.4275 -0.1486 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3710 2.3506 1.2210 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5518 0.0477 0.7546 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0009 2.2920 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6697 0.3485 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1544 -1.4346 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4258 -0.7310 -2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1196 -0.2368 -3.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4354 1.9761 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9693 2.1394 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0167 -0.7369 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 16 1 0 0 0 0
+ 14 26 1 6 0 0 0
+ 15 16 1 0 0 0 0
+ 15 27 1 6 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc2c(c1C)nc(c(n2)C)C
+ OpenBabel08191913503D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9239 -0.0537 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4339 0.4226 1.3380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4112 1.6232 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4493 1.7843 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5203 2.6229 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1669 3.7180 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9523 3.6515 2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1745 2.5302 2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9814 2.3396 3.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5869 4.7450 3.1827 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4000 5.7948 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5295 5.8148 2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9169 4.7998 1.7881 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4167 7.0459 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0189 7.0001 4.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5673 0.5934 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5673 -1.0475 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9939 -0.0537 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6803 -0.0799 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4469 1.2944 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5329 2.4272 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6734 3.1487 3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6074 2.3203 4.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4771 1.4157 3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5393 7.4667 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3732 6.7694 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9622 7.7684 3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9219 6.7026 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0875 7.3975 3.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7789 7.7486 3.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 17 1 0 0 0 0
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+ 15 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC
+ OpenBabel08191913503D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0892 -0.0413 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6325 1.2138 0.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5878 2.2995 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1c2cc3ccccc3c3c2c2c1cccc2cc3
+ OpenBabel08191913503D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
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+ -1.8571 -1.2163 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7554 -5.0142 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5946 -4.4735 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)c1oc(c(c1Cl)Cl)N
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0912 0.0363 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0359 2.9494 -5.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1096 1.0321 -2.8255 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CC2=CC3C(C=C(C1)O2)O3
+ OpenBabel08191913503D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
+ -0.0070 -1.9380 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9264 -1.3539 -1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9613 -0.7511 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7006 1.1997 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0371 1.5114 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[N+](=NC)[O-]
+ OpenBabel08191913503D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0942 0.0213 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1936 -2.1478 -2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4521 -1.9371 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4521 -1.3108 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7286 -3.0128 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 3 1 6 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1
+ OpenBabel08191913503D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ -0.1657 -4.3173 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ -0.3749 -1.2712 3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8867 -2.9009 5.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7141 -2.5778 6.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccccc1c1c2cccc1
+ OpenBabel08191913503D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.4920 1.3610 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8977 -2.8770 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3324 -4.7203 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0373 -4.2901 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C
+ OpenBabel08191913503D
+
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+ 58127 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c(N)cccc1[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0131 0.0772 -0.0621 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 5.1392 -4.3241 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCOCCCl
+ OpenBabel08191913503D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9884 0.0808 0.0578 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7684 0.0808 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0235 -0.0297 0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2944 -0.0297 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0294 -0.6755 1.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4994 -0.6755 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4340 -2.0849 1.5546 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8825 -1.1400 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5653 0.1528 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2026 0.3849 0.9150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6099 1.2294 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5384 1.0683 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6178 1.9811 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6104 3.1051 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6267 3.2328 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6104 2.3123 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6062 4.1622 0.2659 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 11.4744 4.0131 -0.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5641 5.3140 1.0065 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.8294 0.4403 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5194 -1.1236 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8788 -1.5169 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4476 0.3213 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5016 1.7442 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6485 4.0613 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8122 2.4696 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 15 17 1 0 0 0 0
+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2
+ OpenBabel08191913503D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0667 0.0431 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5600 1.2510 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0358 2.5000 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7674 3.6613 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0013 3.5976 -2.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4905 2.2947 -2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1837 1.1438 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2169 2.2112 -3.8342 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4916 3.3073 -4.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0031 4.6094 -4.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2813 4.6996 -2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2251 6.0523 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3223 5.8121 -4.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0759 5.7114 -6.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5719 4.4179 -6.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2904 3.2374 -5.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7726 2.0132 -6.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5181 1.9631 -7.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7966 3.1228 -8.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3328 4.3412 -7.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7100 -0.8522 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5335 0.1856 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8539 6.4810 -3.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6064 6.7007 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7842 5.9273 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9709 6.7688 -4.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2999 6.5954 -6.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5637 1.1147 -5.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8848 1.0227 -7.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3781 3.0690 -8.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5530 5.2294 -8.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 33 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 34 1 0 0 0 0
+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1nsc2
+ OpenBabel08191913503D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0297 -0.0952 -0.0076 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3997 -0.0952 -0.0076 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0128 0.2858 -0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1347 -0.5519 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7310 -1.7100 1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3548 -2.1216 2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3871 -1.3865 3.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8077 -0.2183 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1786 0.2046 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8418 1.4451 1.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7650 1.7050 2.2021 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7827 0.7160 3.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9360 -2.2945 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0285 -3.0156 3.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8654 -1.7142 4.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4447 0.6880 4.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 16 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913503D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9413 0.0784 -0.0200 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3113 0.0784 -0.0200 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9244 0.7625 0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0463 -0.7417 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7218 -0.8065 -2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3736 -1.6817 -3.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9821 -1.7281 -4.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4053 -2.4859 -2.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7030 -2.4172 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0287 -1.5763 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7746 -3.2694 -0.8149 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.3875 -4.0249 -1.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0885 -3.2196 0.5177 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.1931 -3.4164 -3.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9532 -0.1696 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8217 -1.4552 -5.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6673 -2.7189 -4.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1789 -1.0431 -4.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2622 -1.5690 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2277 -3.1447 -3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0801 -4.4232 -3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8286 -3.3392 -4.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 14 22 1 0 0 0 0
+M CHG 4 1 -1 2 1 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CO)Cl
+ OpenBabel08191913503D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9535 -0.0724 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4468 -1.3898 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9535 -1.5601 2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4802 -0.4885 2.8403 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3332 -1.3898 0.6150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5968 0.7352 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5968 0.0475 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0235 -0.0724 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8035 -2.1973 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5968 -2.4875 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0235 -1.5601 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8135 0.3783 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/OC
+ OpenBabel08191913503D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9461 0.0248 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4395 0.9924 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9461 0.5606 -2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0621 0.2491 -3.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3153 -0.4941 -5.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1914 -0.9259 -7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6927 -1.2374 -8.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1860 -1.6691 -9.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0700 -1.9807 -10.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5634 -2.4124 -11.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4474 -2.7239 -12.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9741 -3.1273 -14.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4220 -3.2054 -14.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5895 -0.9602 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5895 0.3288 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6305 0.9924 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7961 1.9774 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9981 0.5017 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9899 0.3080 -3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6207 -0.2415 -5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3673 -0.4352 -5.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2434 -0.9848 -7.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7446 -1.1785 -8.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8660 -1.7281 -9.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1220 -1.9218 -10.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4886 -2.4713 -12.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4994 -2.6650 -12.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8648 -2.2426 -14.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8648 -3.9087 -13.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 -3.5239 -15.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 16 1 0 0 0 0
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+ 14 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCN1C2C1c1ccccc1-c1c2cccc1
+ OpenBabel08191913503D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0746 -0.0637 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5679 0.3775 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0746 -0.5827 -2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5679 -1.9841 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9521 -1.9841 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4421 -1.5575 -3.4658 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5750 -0.6431 -3.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2877 -0.8773 -4.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0335 0.5052 -3.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2201 0.8037 -3.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4835 2.1038 -2.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5751 3.1145 -2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6010 2.8399 -3.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8843 1.5385 -4.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1154 1.2287 -4.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9354 0.1545 -4.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0951 -0.1180 -5.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4408 0.6582 -6.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6324 1.7130 -6.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4765 2.0010 -5.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7179 -1.0502 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5021 0.3775 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9246 1.3640 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7179 -0.2722 -3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1446 -0.5827 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9246 -2.6601 -2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9246 -2.2947 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3088 -2.9706 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3088 -1.3082 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3982 -0.5581 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5425 -1.2029 -4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9234 0.0276 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3945 2.3344 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7885 4.1174 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2946 3.6276 -3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7237 -0.9314 -4.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3373 0.4440 -6.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9058 2.3074 -7.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8569 2.8175 -6.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CCC(=O)C)N=O
+ OpenBabel08191913503D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9354 -0.0762 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4287 -0.4354 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9354 -1.8164 -1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4287 -2.8383 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0413 -2.8383 -0.7701 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7763 -4.0651 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6502 -4.4741 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6379 -3.3607 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8874 -3.5845 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1312 -1.9796 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7513 -1.6532 -0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6413 -0.4353 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3914 -3.8865 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0810 -4.8489 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1852 -5.3671 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0350 -4.6527 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5368 -2.0509 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5368 -1.5844 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9635 -1.3315 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2
+ OpenBabel08191913503D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0629 -0.0560 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5562 -1.4888 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7981 -1.7399 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2919 -3.0318 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4178 -4.1193 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4655 -2.5529 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5639 -5.6283 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7727 -3.1959 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4260 -7.5356 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9584 -5.6789 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2
+ OpenBabel08191913503D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0516 -0.0852 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3525 -2.4244 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4
+ OpenBabel08191913503D
+
+ 30 34 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913503D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O
+ OpenBabel08191913503D
+
+ 52 56 0 0 1 0 0 0 0 0999 V2000
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+ 28 29 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 29 30 1 0 0 0 0
+ 30 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1ccc(c2N)N
+ OpenBabel08191913503D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0649 0.0084 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3358 0.0084 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9743 1.1978 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2387 2.3792 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8832 3.5966 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2730 3.6645 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0215 2.5021 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3751 1.2657 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1498 0.0084 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4207 0.0090 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3765 -1.2493 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9733 -1.1793 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8975 -3.5844 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2956 -3.6384 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0261 -2.4849 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4949 -2.5440 -0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9794 -4.9397 -0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1694 2.3417 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1704 -2.3247 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3305 -4.4919 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9690 -3.4472 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0401 -1.6819 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4347 -5.8021 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9986 -4.9803 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 2 0 0 0 0
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+ 18 27 1 0 0 0 0
+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCCC[C@H]1C
+ OpenBabel08191913503D
+
+ 21 21 0 0 1 0 0 0 0 0999 V2000
+ 0.9769 0.0783 0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2030 0.0783 0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9130 -0.8725 0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1078 -0.4353 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3941 -1.0577 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0317 -2.3746 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9271 -3.0906 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6001 -2.3118 0.9160 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.6822 -2.6297 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0200 -0.7561 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1787 0.6305 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0834 -1.2715 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8430 -0.3695 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8944 -3.0030 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6842 -2.1461 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2214 -3.1528 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7861 -4.0699 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0656 -2.6091 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7692 -2.0811 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4689 -3.6781 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1639 -2.3529 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 20 1 0 0 0 0
+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O
+ OpenBabel08191913503D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 2.5700 0.0190 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8290 -0.0160 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1700 -1.2130 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2160 -1.2130 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9220 -0.0320 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2310 1.1800 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1560 1.1810 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9950 2.4939 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3630 3.5965 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4650 2.4894 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1961 1.2141 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2838 1.0068 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9498 -0.2084 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5334 -1.2403 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4555 -1.0463 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8226 0.1853 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4885 0.4223 1.9260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2310 -2.5341 -0.0535 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -7.1810 -2.7038 -0.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8196 -3.5501 0.7683 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.2820 0.0440 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7144 -2.1341 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7439 -2.1437 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6959 2.1048 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9777 3.3711 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6063 1.7909 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7897 -0.3534 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1211 -1.8352 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8295 -0.7928 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 29 1 0 0 0 0
+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1
+ OpenBabel08191913503D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0070 0.0665 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5336 -0.9109 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0403 -2.2821 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0403 -2.2821 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0403 -2.2821 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0403 -2.2821 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0403 -2.2821 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0403 -2.2821 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0403 -2.2821 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan N 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0070 0.0665 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8903 -0.6822 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5364 -0.9109 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 33 1 0 0 0 0
+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1cc(ccc1C)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0558 -0.0363 -0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5991 -0.9980 -0.9369 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5544 -1.8299 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3583 -2.1421 -2.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2441 -3.0102 -3.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3244 -3.5317 -2.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4998 -3.2013 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6329 -2.3455 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8330 -2.0299 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0263 -3.3714 -5.0454 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0680 -2.9100 -5.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8940 -4.2235 -5.6761 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0558 -0.0363 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4037 -1.1368 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5319 -1.7242 -3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0162 -4.1820 -3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3285 -3.6181 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9443 -0.9729 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9846 -2.3669 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7128 -2.5250 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 10 12 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc2c1nn[nH]2
+ OpenBabel08191913503D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9494 -0.0672 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4427 0.6044 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6384 1.9645 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3336 2.6032 2.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1764 1.8894 3.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3810 0.5195 3.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0700 -0.1305 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3938 -1.5425 2.5901 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8480 -1.6834 3.8010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8589 -0.4497 4.4588 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5927 0.4682 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5927 -1.0754 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0194 -0.0672 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0256 2.5313 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4975 3.6560 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4153 2.3890 4.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1697 -0.2917 5.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)C(C(O)C)C
+ OpenBabel08191913503D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0250 0.0667 0.0702 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3950 0.0667 0.0702 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0081 0.7765 0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1300 -0.7842 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7628 -2.2401 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3667 -2.4135 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5228 -3.1199 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7628 -0.3939 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1820 -0.6535 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0213 -2.5148 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8667 -1.8346 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5748 -2.9893 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2643 -4.1448 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2643 -2.8452 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0213 0.6310 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2978 -1.0133 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7108 -0.5246 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=C)OC(=O)C
+ OpenBabel08191913503D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0248 -0.0968 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5182 -0.6940 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2639 0.0480 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8612 -2.0265 1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3879 -2.5844 2.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3428 -1.8912 3.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7551 -4.0108 3.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6682 0.9076 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6682 -0.6808 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0948 -0.0968 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6206 -0.3724 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5224 1.0521 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3924 -4.6819 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8191 -4.0979 3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3122 -4.2566 4.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 9 1 0 0 0 0
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+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCNC(=O)c1ccc(cn1)Cl
+ OpenBabel08191913503D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0018 0.0033 -0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5118 -0.3822 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0185 -1.7737 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5285 -2.7338 -0.7746 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3167 -3.8619 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7403 -4.6920 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6839 -4.0357 -2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3021 -3.8900 -3.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0297 -4.0208 -4.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3417 -4.3040 -5.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2635 -4.4790 -4.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9430 -4.3516 -2.9659 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8411 -4.4738 -6.9260 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6618 -0.6629 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0218 0.0033 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5582 -0.3822 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8685 0.3166 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6618 -2.0543 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0885 -1.7737 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7749 -2.6171 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3107 -3.6780 -3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7125 -3.9060 -5.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2714 -4.7253 -4.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 20 1 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 7 12 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C
+ OpenBabel08191913503D
+
+ 56 59 0 0 1 0 0 0 0 0999 V2000
+ -2.6390 0.3057 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3842 0.1024 -1.4514 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8942 1.2670 -0.7001 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1716 3.6640 3.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6792 2.5528 3.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8043 3.7928 1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8435 2.7186 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4761 2.8473 -0.3229 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.4009 2.5419 -1.3546 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.0256 2.0434 -2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7416 0.7155 -2.3896 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.7583 0.9238 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6201 1.8909 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6382 2.0199 0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8821 0.0478 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6972 0.0800 -0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0608 -0.9000 -2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2694 -0.7440 -3.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3871 0.2813 -3.5855 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.2564 -0.2645 -4.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0875 1.3981 -4.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4090 -1.6365 -4.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3314 -2.6616 -4.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1223 -2.8082 -3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9906 -1.9334 -2.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7991 -2.0866 -1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9674 4.1596 -0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2933 1.4770 1.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3931 5.1217 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9221 5.2294 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3508 6.2824 2.3436 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5308 -1.0431 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5323 1.1395 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4324 0.4986 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8657 -0.5731 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1758 1.2670 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7406 3.3556 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7269 2.7652 -3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2595 1.8973 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0390 -0.0317 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5718 2.7323 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6455 -0.5790 -5.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5233 0.4998 -4.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8046 -1.0986 -3.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5547 1.1307 -4.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8031 -1.5318 -5.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4357 -3.3488 -5.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8377 -3.6023 -3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7013 -1.4511 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2096 4.8109 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8771 1.3923 2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9262 6.1961 3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7459 7.1742 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3242 -0.8502 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7575 -1.9219 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6175 -1.1911 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 33 1 0 0 0 0
+ 1 34 1 0 0 0 0
+ 1 35 1 0 0 0 0
+ 2 32 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 3 36 1 6 0 0 0
+ 3 2 1 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 15 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 20 43 1 0 0 0 0
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+ 21 45 1 0 0 0 0
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+ 25 26 1 0 0 0 0
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+ 29 30 2 0 0 0 0
+ 29 31 1 0 0 0 0
+ 31 52 1 0 0 0 0
+ 31 53 1 0 0 0 0
+ 32 54 1 0 0 0 0
+ 32 55 1 0 0 0 0
+ 32 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1
+ OpenBabel08191913503D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ -4.6350 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2140 1.4230 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8910 1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4700 3.2125 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1691 2.4918 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6160 1.0390 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9160 0.7380 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3420 -0.6640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7170 -0.9580 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4320 -1.6390 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1430 -1.3330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2820 0.0680 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7210 0.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1610 1.7020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5110 1.9770 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4390 0.9460 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0290 -0.3670 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6620 -0.6720 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2200 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8750 -2.3930 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6812 -0.1473 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9478 2.2017 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2122 3.9833 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8739 2.7307 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0508 -1.9746 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7414 -2.6633 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4511 2.5026 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8460 2.9932 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4843 1.1744 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7535 -1.1544 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9500 -2.8493 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5753 -3.4202 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 2 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 16 17 2 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cccc2c1-c1ccccc1C2
+ OpenBabel08191913503D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0315 0.0697 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5248 1.4014 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2058 2.1398 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8800 1.8353 1.9527 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7251 0.9812 2.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8389 0.4226 2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6442 -0.4896 2.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3299 -0.8276 4.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2058 -0.2761 4.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3984 0.6348 4.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2792 1.0338 4.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7813 1.9073 4.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6961 2.1188 5.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5805 1.4518 6.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5276 0.5738 7.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4020 0.3748 6.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6615 -0.4681 6.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6748 -0.0763 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6748 -0.7218 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1015 0.0697 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5400 2.7289 2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0960 0.6872 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4991 -0.9242 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9503 -1.5068 4.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8842 2.4073 3.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5058 2.8004 5.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3045 1.6205 7.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4389 0.0572 8.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3528 -0.1862 6.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4354 -1.4967 6.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 19 1 0 0 0 0
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+ 14 27 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c(C)c(Br)c(c(c1Br)Br)Br
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0814 0.0113 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5747 0.0904 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2813 -1.0615 -2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4618 -2.4151 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1555 -1.0003 -3.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5497 -2.6644 -4.3958 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3324 0.1563 -4.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0586 1.3485 -3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4066 1.3212 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8173 2.9844 -1.1537 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3242 3.0569 -4.3359 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9905 0.1792 -5.9005 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7247 -0.8888 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7247 0.8558 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1514 0.0113 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4768 -2.9282 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1702 -2.9945 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8189 -2.2753 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl
+ OpenBabel08191913503D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9391 -0.0565 0.0557 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7191 -0.0565 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2257 1.3520 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7357 2.2544 0.8432 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6910 2.9820 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7831 3.6074 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6353 4.3966 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4596 4.5575 3.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3935 3.9146 3.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5378 3.1649 3.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5444 2.6103 3.8213 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7956 2.9994 5.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8863 3.8170 5.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9996 2.5895 6.2905 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.3019 2.9880 7.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9199 1.7624 6.1262 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.3493 5.3661 3.9721 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4357 6.0174 3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2905 2.4294 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6614 2.9729 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9381 1.8279 -1.5599 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0757 -0.3911 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0757 -0.7133 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2957 1.3520 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8691 1.6867 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9730 3.4798 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4519 4.8924 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2877 4.2935 6.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0724 5.2866 2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0607 6.6794 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9928 6.5771 4.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8477 1.4858 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1242 3.1176 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3906 3.1002 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1042 3.9164 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 24 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 14 15 2 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 29 1 0 0 0 0
+ 18 30 1 0 0 0 0
+ 18 31 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 32 1 0 0 0 0
+ 19 33 1 0 0 0 0
+ 20 21 1 0 0 0 0
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+ 20 35 1 0 0 0 0
+M CHG 2 14 1 16 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C
+ OpenBabel08191913503D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O
+ OpenBabel08191913503D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
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+ 0.9441 -1.2158 2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan S 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6326 0.0193 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN(c1ccccc1)O
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 2.2851 -0.0127 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC
+ OpenBabel08191913503D
+
+ 56 55 0 0 0 0 0 0 0 0999 V2000
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+ -5.2259 6.9948 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.9161 8.4522 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6205 8.0798 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8048 10.4985 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2803 9.8964 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3127 11.4327 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.5436 9.4126 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.3496 11.7786 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0539 11.4062 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0094 13.5953 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2383 13.8249 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7137 13.2229 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1
+ OpenBabel08191913503D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9944 -0.0831 0.0554 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7744 -0.0831 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9701 -3.5541 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0904 -5.6967 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0832 -6.7245 3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9119 -5.6153 3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C
+ OpenBabel08191913503D
+
+ 64 67 0 0 1 0 0 0 0 0999 V2000
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+ -1.6711 -7.4186 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3469 -7.7245 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=C)C(=O)OCCO
+ OpenBabel08191913503D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9383 0.0532 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4316 0.7389 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(COc1cccc2c1OCC(C2)O)CNC(C)C
+ OpenBabel08191913503D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+ 20 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO
+ OpenBabel08191913503D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cccc(c1)c1nc2c(o1)cccc2
+ OpenBabel08191913503D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc(c1)O
+ OpenBabel08191913503D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ -2.4020 1.0620 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2350 0.3320 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2730 -1.0730 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0090 0.9650 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3656 2.0811 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3029 0.5837 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2130 -1.5838 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1490 -2.8559 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0593 -1.7306 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0309 2.0342 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOS(=O)(=O)c1ccccc1
+ OpenBabel08191913503D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+ 11 12 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 1.0743 0.0669 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6010 -1.2703 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9440 -2.0922 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1215 -2.7098 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2637 -3.6295 -2.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4574 -3.6667 -3.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4528 -2.9803 -2.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1746 -2.1637 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2490 -1.3620 -1.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9981 -0.6048 -0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0725 0.1969 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1988 0.3027 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5382 -0.5670 2.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0458 1.3560 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7885 1.7643 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8909 0.8472 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.3494 4.2536 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5410 3.4909 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5969 2.5270 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9360 1.8207 3.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1040 1.2664 4.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7922 2.9115 4.2536 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7545 3.5527 3.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0726 3.7531 3.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8057 4.5691 2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1464 4.5493 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3292 3.8705 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6191 4.9766 -0.0463 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.7857 -5.0110 -5.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9562 -4.4203 -5.1739 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7176 0.5285 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7176 0.6129 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1443 0.0669 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1431 -2.5096 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4628 -4.3446 -3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4630 -3.0804 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9492 -1.2973 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7028 2.5780 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3943 5.3671 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2487 4.1040 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6417 3.6405 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4962 2.3774 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7185 3.2234 5.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.7174 5.0022 3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1269 5.2471 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3411 3.5955 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 38 1 0 0 0 0
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+ 18 45 1 0 0 0 0
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+ 20 21 2 0 0 0 0
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+ 21 48 1 0 0 0 0
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+ 24 25 1 0 0 0 0
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+ 34 36 1 0 0 0 0
+M CHG 4 31 1 33 -1 34 1 36 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1cc2cccnc2c2c1cccc2
+ OpenBabel08191913503D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0667 0.0058 0.0743 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3967 0.0058 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0568 1.1823 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4697 1.2357 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1461 2.4638 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2430 1.3045 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2189 0.0368 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5015 -1.2417 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0887 -1.2276 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3909 -2.4448 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0792 -3.6233 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4701 -3.6377 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1835 -2.4602 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4988 2.0952 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5946 3.3807 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0228 3.4243 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3122 1.3458 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3209 -2.4491 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5418 -4.5485 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9904 -4.5726 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2533 -2.4787 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 2 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 22 1 0 0 0 0
+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N/N=C/1\N=NC=C2[C@@H]1C=CC=C2
+ OpenBabel08191913503D
+
+ 20 21 0 0 1 0 0 0 0 0999 V2000
+ 0.9820 -0.0370 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2720 -0.5888 -1.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0215 -0.4809 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4419 0.5394 -1.7217 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0524 1.5783 -1.1681 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2585 1.6027 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8206 0.5617 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2037 -0.4866 0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.4423 2.6617 5.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8256 1.6116 4.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6314 1.6117 3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0147 0.5616 2.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4720 0.3594 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7534 2.4314 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7099 -1.4193 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8889 3.3634 5.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4772 0.7857 5.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9798 2.4376 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6663 -0.2643 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9926 -0.0974 0.0215 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3626 -0.0974 0.0215 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9756 -0.9049 -0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0976 0.8707 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7644 1.1495 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4055 2.1847 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0724 2.4863 4.2412 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.2229 1.8229 4.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7110 3.5085 4.8924 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.3630 2.9263 2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7388 2.6388 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0807 1.6038 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8027 3.4049 0.2013 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.1220 3.1369 -0.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4374 4.4183 0.8699 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 5.1452 4.2276 3.0140 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0163 0.5689 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3363 1.3742 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+M CHG 6 1 -1 2 1 7 1 9 -1 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(C)C
+ OpenBabel08191913503D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9519 -0.0136 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4453 -0.2935 1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9519 0.7836 2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4453 2.1408 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4453 0.5036 3.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5953 0.9418 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5953 -0.7718 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0219 -0.0136 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6247 -0.2935 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8019 -1.2489 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0219 0.7836 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6247 2.1408 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8019 2.8990 2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8019 2.3379 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8019 -0.4517 4.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8019 1.2619 4.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6247 0.5036 3.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 16 1 0 0 0 0
+ 5 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=NCCC(C(=O)O)N
+ OpenBabel08191913503D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9450 0.0642 -0.0533 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2159 0.0642 -0.0533 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.4868 0.0642 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2218 0.7553 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8545 2.2303 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3601 2.3811 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9929 1.7715 2.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4634 2.4934 3.4899 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2416 0.3954 2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0050 3.8075 1.2406 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9633 0.3262 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2737 0.6492 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3896 2.7333 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1130 2.6594 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8251 1.8780 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 -0.0057 3.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0022 3.9087 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5150 4.2870 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 10 18 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C
+ OpenBabel08191913503D
+
+120126 0 0 0 0 0 0 0 0999 V2000
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+ 0.6016 0.2050 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4331 1.6898 1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2306 1.1618 3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7257 0.4127 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5460 2.2626 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7535 -0.4969 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNc1nncc2c1ccnc2
+ OpenBabel08191913503D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9336 0.0628 -0.0406 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3036 0.0628 -0.0406 N 0 3 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc2c1C(=O)c1ccccc1C2=O
+ OpenBabel08191913503D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 46 49 0 0 0 0 0 0 0 0999 V2000
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+M CHG 6 1 -1 2 1 20 1 22 -1 33 1 35 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O
+ OpenBabel08191913503D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ -2.8310 -0.5060 -0.0080 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5765 4.7437 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5089 6.1350 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1215 7.1138 2.4130 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0245 -1.3709 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1279 2.3481 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0512 4.2439 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0845 2.9320 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6774 3.2452 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 21 28 1 0 0 0 0
+ 22 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1
+ OpenBabel08191913503D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9615 0.0172 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4548 -0.0879 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3097 -1.3595 -2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1378 -1.4984 -3.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2822 -2.8832 -4.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4657 -0.3583 -4.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3187 0.9680 -3.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1519 1.0652 -2.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6238 2.0604 -4.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4720 3.4372 -3.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0597 1.9395 -5.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2064 0.6141 -6.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9053 -0.4727 -5.4031 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6920 0.5104 -7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8445 -0.7368 -8.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2991 -0.8184 -9.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6101 0.3319 -10.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4687 1.5725 -9.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0074 1.6813 -8.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8550 2.9985 -7.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4010 3.1312 -6.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6048 -0.8171 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6049 0.9255 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5557 -2.2330 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3019 -3.0445 -4.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3426 -2.9589 -4.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0109 -3.6211 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2748 2.0237 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2232 4.0147 -4.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4215 3.9305 -3.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1110 3.3357 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6088 -1.6287 -7.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4130 -1.7759 -9.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9636 0.2534 -11.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7108 2.4533 -10.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0990 3.8749 -8.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2982 4.1046 -5.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC
+ OpenBabel08191913503D
+
+ 54 55 0 0 1 0 0 0 0 0999 V2000
+ -4.4844 -0.5847 3.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9026 0.6418 4.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6212 0.2592 4.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6174 -0.2856 3.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1107 0.7386 2.8234 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.5395 2.0817 4.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6174 2.1187 3.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6089 -1.3260 7.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9752 -3.1171 6.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6874 2.1187 3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2608 2.3693 4.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4674 2.8924 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4674 4.1145 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0407 3.1430 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C
+ OpenBabel08191913503D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0959 0.0100 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8900 -10.8366 -7.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8130 -10.1995 -8.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7392 0.7272 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6067 -4.7631 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6064 -7.6103 -3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3121 -9.0004 -5.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8769 -8.0098 -7.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3576 -6.3191 -5.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5316 -11.8258 -6.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5124 -10.8476 -7.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4564 -10.4909 -6.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8288 -10.3441 -8.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8097 -9.3658 -9.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1193 -11.0794 -8.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1oc2cccc3c2c2c1cccc2cc3
+ OpenBabel08191913503D
+
+ 25 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0015 -0.0725 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2724 -0.0725 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3223 -1.3532 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1171 -2.5940 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6305 -3.5469 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1818 2.4269 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4687 4.4163 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9675 4.3912 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1368 3.2598 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC1=N[C@@H](CS1)C(=O)O
+ OpenBabel08191913503D
+
+ 15 15 0 0 1 0 0 0 0 0999 V2000
+ 0.9286 -0.0037 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1936 -1.2765 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4451 -3.4384 0.5268 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6468 -2.8377 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9947 -1.6085 -0.9156 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2278 -4.5241 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2717 -5.2159 -1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4186 0.8794 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9486 -0.0037 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7404 -3.8958 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1127 -3.5164 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 9 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9605 0.0600 0.0696 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1nc2-c3cccnc3CCc2s1
+ OpenBabel08191913503D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
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+ -0.6183 -3.4754 -3.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1c(C)cccc1O
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ -2.0986 -2.8690 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2
+ OpenBabel08191913503D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 6 1 -1 2 1 17 1 19 -1 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCOCCOCCO
+ OpenBabel08191913503D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC
+ OpenBabel08191913503D
+
+ 80 79 0 0 0 0 0 0 0 0999 V2000
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+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
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+
+$$$$
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+ -1.3257 1.2386 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3257 1.9800 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3257 0.2391 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 50 1 0 0 0 0
+ 22 51 1 0 0 0 0
+ 22 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3
+ OpenBabel08191913503D
+
+ 35 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0030 -0.0701 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4964 -0.8231 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7250 -2.1669 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4325 -2.8953 -2.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0884 -2.2838 -3.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3359 -0.9037 -3.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0390 -0.1640 -2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2932 1.2770 -2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0072 2.0393 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2436 3.3761 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7819 4.0373 -2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0763 3.2938 -3.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8305 1.9077 -3.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1383 1.1474 -4.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8947 -0.2360 -4.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6781 1.8148 -5.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9126 3.1474 -5.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6156 3.9334 -4.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8559 5.3081 -4.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5590 6.0273 -3.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0325 5.4153 -2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6464 -0.5485 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6464 0.9382 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0730 -0.0701 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1342 -2.6667 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6188 -3.9488 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3081 -2.8558 -4.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4032 1.5577 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0200 3.9339 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1175 -0.8000 -5.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9044 1.2580 -6.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3207 3.6302 -6.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2708 5.8066 -5.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7418 7.0815 -3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8155 5.9940 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 19 20 2 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ccc(cc1)N=Nc1ccccc1
+ OpenBabel08191913503D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9222 0.0485 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4322 -0.5041 -1.2310 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4129 -1.7068 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1424 -2.7139 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1735 -3.6761 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1343 -3.8531 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3069 -2.8532 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4147 -1.8118 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9732 -5.0603 -1.3659 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8886 -5.1954 -0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7275 -6.4025 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0974 -6.2651 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7679 -7.4794 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2606 -8.6805 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9111 -8.7423 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1667 -7.5976 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5656 -0.5516 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5656 1.0508 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 0.0485 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6786 -0.0529 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7640 -2.7600 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1749 -4.3040 -3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1487 -2.8821 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5282 -1.0787 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6028 -5.3260 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7545 -7.4204 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8727 -9.5581 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4279 -9.6958 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1255 -7.6699 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(C)c(c(c1C)[N+](=O)[O-])N
+ OpenBabel08191913503D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0093 -0.0687 -0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2743 0.4963 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8679 1.2531 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5656 1.6669 -2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8218 2.4923 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1963 1.3796 -3.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0639 0.6264 -3.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6877 0.1711 -2.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9365 -0.6656 -2.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3395 0.3115 -4.9483 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.3306 0.7180 -5.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4641 -0.4362 -5.1790 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.0001 1.8675 -4.4576 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4993 -0.4606 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0293 -0.0687 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1929 1.5079 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5210 1.9264 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5690 3.3905 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2598 2.7411 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6756 -1.5623 -3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6404 -0.1066 -3.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3726 -0.9171 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8372 2.4241 -4.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7206 1.6495 -5.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(C(=O)Nc1ccc(cc1)Cl)C
+ OpenBabel08191913503D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0799 0.0219 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5899 0.8975 -1.1304 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2553 0.3466 -2.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6789 1.1036 -3.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6104 -1.0799 -2.1945 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1204 -1.9554 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2123 -1.4714 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4049 -2.1583 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1110 -3.3142 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1808 -3.8358 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5643 -3.1309 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8920 -4.1548 2.2361 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9450 2.3239 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7232 -0.9740 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7232 0.3804 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1499 0.0219 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1968 -1.4621 -2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7567 -0.5722 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3352 -1.7998 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6940 -4.7548 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6202 -3.4998 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5823 2.7849 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0090 2.4264 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5021 2.7987 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 1.0848 -0.0005 0.0530 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4548 -0.0005 0.0530 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0679 -1.0533 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1398 1.1759 -0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5598 1.1759 -0.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1207 2.3286 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3983 2.6465 0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3047 2.4669 -1.2190 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1236 1.5156 -1.4973 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.1272 2.2904 -2.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8548 3.2390 -2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8920 3.7509 -1.9737 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.0026 4.3306 -2.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6695 5.3808 -2.0683 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.2901 5.8348 -0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7603 5.9239 -2.6946 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.8296 0.2032 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4678 3.1761 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2255 2.0234 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2680 2.1282 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3953 0.6474 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2437 4.0095 -3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3222 2.7692 -3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5167 4.5185 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 16 1 0 0 0 0
+M CHG 4 1 -1 2 1 14 1 16 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1
+ OpenBabel08191913503D
+
+ 65 67 0 0 0 0 0 0 0 0999 V2000
+ 1.0219 0.0242 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5153 1.3864 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9886 2.3828 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8913 3.6426 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4013 3.3567 -2.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0468 4.1613 -4.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1463 4.6508 -2.5209 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2336 5.4313 -2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8231 6.2725 -3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2768 6.5770 -3.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3213 7.1266 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9960 5.9971 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7390 5.3559 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9514 4.6009 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8505 4.0579 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8134 2.5385 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7621 1.9236 -0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3847 4.0927 -5.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3847 5.0047 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8913 5.3003 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4113 5.3003 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0908 4.0937 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4699 4.2044 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1569 5.3314 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4275 6.4873 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0627 6.4570 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl
+ OpenBabel08191913503D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1
+ OpenBabel08191913503D
+
+ 55 57 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl
+ OpenBabel08191913503D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC
+ OpenBabel08191913503D
+
+ 68 69 0 0 0 0 0 0 0 0999 V2000
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+ 40 66 1 0 0 0 0
+ 40 67 1 0 0 0 0
+ 40 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)/C=C/c1ccccc1)C
+ OpenBabel08191913503D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9221 -0.0327 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4321 0.6662 1.1433 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4130 1.8607 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1540 2.9748 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1925 3.9357 1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1506 3.9940 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3117 2.8871 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4117 1.8500 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0270 5.2254 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8347 6.3070 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7111 7.5383 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1259 8.7938 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0492 9.8569 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3491 9.7521 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8558 8.4833 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0237 7.3899 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7872 0.1705 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5654 0.4675 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5654 -1.0415 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9921 -0.0327 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7496 3.0977 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2023 4.6660 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1508 2.8277 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5164 1.0263 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7952 5.2416 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0665 6.2908 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0714 8.9458 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6677 10.8123 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9722 10.6137 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9154 8.3399 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4373 6.4099 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4246 -0.8293 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8512 0.1795 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3444 0.8003 3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+ 17 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(nn1C)C1CC1
+ OpenBabel08191913503D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ -1.9070 -0.8420 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5820 -0.5630 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5200 -1.4330 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6450 -0.5720 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3060 0.7000 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0880 0.6810 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7800 1.9390 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0835 -1.0618 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3328 -0.2148 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0009 -0.6882 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2237 -1.8102 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5883 -0.0839 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5116 -2.5025 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3331 1.9914 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4518 2.0231 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0701 2.7389 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7153 -1.9398 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1836 -0.2936 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2355 0.8198 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8645 -0.2071 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6033 -1.4383 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 12 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](Oc1ccc(cc1C)Cl)C
+ OpenBabel08191913503D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ -1.3837 2.1298 -1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8048 1.0815 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6030 0.1900 -1.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2981 1.0255 0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.1219 1.0255 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8319 1.8902 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2328 2.8687 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9703 3.7890 -1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3291 3.7127 -1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9624 2.7582 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2345 1.8502 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9652 0.8654 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2739 4.8720 -2.6507 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8048 -0.2426 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7152 2.1666 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6548 1.8788 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8356 2.9230 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4823 4.5394 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0314 2.7118 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6080 0.2584 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5500 1.3967 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2561 0.2426 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4481 -0.2820 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8748 -0.2426 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4481 -1.0959 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCCCN(N=O)CC
+ OpenBabel08191913503D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9584 0.0344 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4851 1.1273 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9918 2.4290 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5118 2.4290 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0185 2.2972 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5285 3.4286 -2.4855 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4512 4.3097 -3.1089 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6567 4.1268 -2.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0832 3.6479 -2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4541 2.4316 -3.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9584 0.0344 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8418 1.0345 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5849 1.1273 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6351 3.2526 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6351 2.5218 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8685 3.3454 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8684 1.6055 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0885 2.2972 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6618 1.3809 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6404 3.8009 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9169 4.5108 -3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6205 1.5687 -2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5978 2.5912 -3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8970 2.2787 -4.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1
+ OpenBabel08191913503D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0937 -0.0128 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3646 -0.0128 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8596 -0.8964 0.9490 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4629 0.2881 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2630 -0.0662 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7185 1.0345 -2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3488 2.5078 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9146 3.2805 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2849 3.2353 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0279 4.4702 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0696 5.1671 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6853 5.0796 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8279 3.0062 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7497 1.7846 -3.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1
+ OpenBabel08191913503D
+
+ 35 40 0 0 1 0 0 0 0 0999 V2000
+ 1.0483 0.0623 0.0615 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4183 0.0623 0.0615 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0314 0.7927 -0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1533 -0.8133 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8182 -2.1292 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6474 -2.9130 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7929 -2.3881 2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1694 -1.0578 2.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3078 -0.2723 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5928 1.1462 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7400 1.9104 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0262 3.2374 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1584 3.8191 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0089 3.0798 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7383 1.7324 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3777 -0.4455 2.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3005 -1.0977 3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0876 -2.5632 4.1107 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.9056 -3.2714 5.4554 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 8.4123 -0.4343 4.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6532 0.8937 3.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7622 1.5711 3.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9319 -2.5397 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3735 4.8492 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.1010 -0.9703 4.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 35 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C(=C)C#N
+ OpenBabel08191913503D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9274 0.0334 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4207 1.3009 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8940 2.4340 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2901 2.6536 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6493 1.3009 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(N=C=NC(C)C)C
+ OpenBabel08191913503D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9627 0.0303 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4560 0.1719 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4207 0.9914 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4207 0.2716 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4207 -0.7473 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl
+ OpenBabel08191913503D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5030 -2.1041 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7173 0.3262 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1882 0.3489 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1740 -2.7023 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6988 -2.6941 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)Nc1cccc2c1cccc2
+ OpenBabel08191913503D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8131 0.4658 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4562 -0.3211 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7689 3.7539 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4971 8.5153 -3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4256 6.4949 -4.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3446 6.3860 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2732 4.3656 -3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#[N+]c1nc[nH]c1C(=O)N
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9672 -0.0685 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6553 -0.0685 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c(OCC1CO1)ccc2
+ OpenBabel08191913503D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
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+ -0.0040 0.7070 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2488 2.4561 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4664 -3.2986 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3165 -4.6035 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6186 -3.5551 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4434 -4.0121 -3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8515 -3.8532 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3483 -1.2227 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3647 1.2496 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2282 2.4548 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2
+ OpenBabel08191913503D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6211 -8.5931 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9594 0.7134 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC2(C(=O)N1CCN1CC1)CCCCC2
+ OpenBabel08191913503D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ -2.6720 1.7120 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8020 0.8520 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4790 1.0330 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8750 -1.2320 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0390 -0.5120 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3788 -1.1132 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1754 -0.7126 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2973 0.7515 1.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0152 2.2528 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6744 1.5292 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0366 1.9502 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8819 -0.7670 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2901 -2.1789 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1507 -1.1502 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2622 3.1046 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0080 2.6040 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4587 1.4286 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7037 1.7092 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5033 -0.0915 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8766 1.6606 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C2OC2c2c(C1O)ccc1c2cccn1
+ OpenBabel08191913503D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0720 0.0560 -0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5987 -0.8060 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3464 1.4155 -1.6936 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6414 -2.7068 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.3507 -0.2203 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H](CCl)O
+ OpenBabel08191913503D
+
+ 13 12 0 0 1 0 0 0 0 0999 V2000
+ 0.9351 -0.0735 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4617 0.5696 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9684 -0.1748 2.4183 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.4884 -0.1748 2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0817 1.5030 2.4562 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4951 0.4683 3.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9351 -0.0735 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8184 1.5781 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6083 0.5696 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6117 -1.1833 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8451 -0.6988 3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8451 -0.6593 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8284 1.4108 3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C
+ OpenBabel08191913503D
+
+ 60 62 0 0 1 0 0 0 0 0999 V2000
+ 0.9151 -0.0272 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3184 -2.3074 8.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)c1ccc(c(c1Cl)Cl)Cl
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0609 -0.0490 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5543 -0.7157 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1764 -1.7528 -1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9215 -0.1419 -2.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2015 0.2562 -2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6206 0.5911 -4.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6537 0.5767 -5.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3575 0.2249 -5.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0011 -0.1382 -3.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6310 -0.5851 -3.3627 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7984 0.2183 -6.2732 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1707 0.9560 -6.8667 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7043 -0.5878 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7043 0.9590 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1309 -0.0490 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9154 0.3098 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6385 0.8489 -4.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1c(N)nc2c1cccc2
+ OpenBabel08191913503D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9507 -0.0863 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4607 0.5004 -1.2447 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5794 1.7833 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0771 2.8224 -0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1889 1.9973 -2.7935 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2016 0.8264 -3.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0208 -0.1500 -2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3540 -1.4921 -2.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8347 -1.8155 -3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9994 -0.8790 -4.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7020 0.4225 -4.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5940 -1.0913 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5940 0.4917 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0207 -0.0863 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3610 2.5751 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1386 3.7908 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2272 -2.2467 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0920 -2.8333 -4.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3741 -1.1797 -5.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8496 1.1406 -5.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 13 1 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O
+ OpenBabel08191913503D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0366 0.0897 0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5633 -1.0975 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3266 -1.5918 1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2619 -2.5644 1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6451 -3.0754 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3813 -2.1854 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7640 -3.1176 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1391 -4.3384 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6726 -5.1578 1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1019 -4.4729 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9520 -5.2219 0.8412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0134 -5.2074 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0869 -4.4500 -2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9899 -4.9056 -2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5274 -3.8850 -3.7757 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6865 -2.7630 -3.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3066 -3.0968 -2.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3139 -2.1824 -2.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3316 -0.9896 -3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3613 -0.6670 -3.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6772 -1.5403 -4.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5761 -3.0530 -1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0366 0.0897 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3591 -0.8025 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8718 -0.7943 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7028 -2.0668 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2105 -1.7709 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0274 -4.7589 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9878 -5.2724 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6288 -6.1926 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3879 -5.8948 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3592 -3.9531 -4.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0652 -2.4185 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1089 -0.2866 -2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4102 0.2790 -4.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4349 -1.2813 -5.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1353 -3.3915 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 21 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c3c2cccc3C=C1
+ OpenBabel08191913503D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ 3.5010 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8300 -1.5270 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4650 -1.5720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7340 -0.3820 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4130 0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8150 0.8690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6750 2.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6740 2.0640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4110 0.8570 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7320 -0.3820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4610 -1.5730 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8370 -1.5270 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5050 -0.3070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8140 0.8700 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5631 2.1926 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4178 3.3896 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5709 -0.2977 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3892 -2.4392 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9581 -2.5143 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3448 1.7986 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1981 2.9974 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9536 -2.5150 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3977 -2.4383 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5749 -0.2910 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0204 3.1148 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8714 4.3096 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 17 1 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc2c(c1)OCO2
+ OpenBabel08191913503D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0794 0.0268 -0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3503 0.0268 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1103 -0.4970 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6727 -1.6922 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3040 -2.2002 2.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3211 -1.4555 3.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7243 -0.2562 2.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1459 0.2553 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7642 0.2692 3.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9391 -0.6016 4.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1096 -1.7555 4.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8853 0.3955 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8579 -2.2252 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0006 -3.1255 3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4684 1.1801 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9652 -0.8915 4.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6490 -0.1014 5.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 12 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4
+ OpenBabel08191913503D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9225 -0.0414 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4492 1.2942 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7923 2.2398 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0841 2.3549 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3548 3.1655 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3217 3.8645 3.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5981 4.7302 4.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8263 4.8564 4.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8774 4.1416 4.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2068 4.2560 4.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4627 5.6970 6.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1156 5.6205 5.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1603 6.3393 6.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8284 6.2595 6.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5412 5.4330 4.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7867 5.3397 4.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0915 4.4805 3.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2816 4.3796 2.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0081 3.7427 2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2448 2.9238 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7435 6.0197 5.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5072 6.7982 6.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2300 6.9529 6.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5659 -0.6048 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5659 -0.4844 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9925 -0.0414 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8782 1.8117 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3568 3.2563 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2448 3.9250 5.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8577 3.6514 4.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4209 6.9505 7.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2409 2.8266 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3223 7.3228 6.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0577 7.5867 7.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 26 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 33 1 0 0 0 0
+ 23 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C
+ OpenBabel08191913503D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0870 -0.0350 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5803 -0.9406 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1503 -1.9420 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9355 -0.6581 -2.4742 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7806 0.5002 -2.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4477 1.3452 -3.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4837 2.2349 -4.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5266 2.5262 -3.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7626 1.6927 -2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8606 0.7151 -2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0933 -0.1004 -0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2627 -1.0062 -0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4953 -1.8216 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8946 -1.2311 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9323 -2.0354 3.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5739 -3.3597 2.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2118 -3.9350 1.7445 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1757 -3.1649 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3929 2.8798 -5.5322 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2531 2.5915 -6.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4419 3.8130 -5.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7303 -0.3934 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7303 0.9609 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1570 -0.0350 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5955 -1.2657 -3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4936 1.3268 -4.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1532 3.3691 -3.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6627 1.8033 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1619 -0.1960 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2360 -1.6307 3.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5858 -3.9609 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8881 -3.6090 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7234 3.4981 -6.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6094 2.1704 -7.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5969 1.8963 -5.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4972 4.6326 -5.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3833 3.3049 -5.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2089 4.1807 -6.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 14 15 2 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 16 31 1 0 0 0 0
+ 17 18 1 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 20 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC
+ OpenBabel08191913503D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0747 -0.0146 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5680 -0.5001 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCCCCCCCC(=O)O
+ OpenBabel08191913503D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9871 0.0946 -0.0297 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9471 0.0946 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4538 1.1102 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4538 -0.6409 2.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5238 1.1102 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0971 2.0841 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3038 1.4574 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3305 -1.6148 3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1238 1.3485 3.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3305 0.7219 5.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9038 0.0069 5.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4708 -3.4086 4.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1F)c1ccc(c(c1)F)N
+ OpenBabel08191913503D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ -1.5030 1.6300 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3850 0.8160 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4840 -0.5620 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7440 -1.1020 0.0090 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3672 -3.4198 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2423 -2.6291 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4324 1.2153 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3972 2.6443 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0114 0.9307 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4601 -2.4797 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8018 -1.0035 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5330 -2.6898 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4826 -4.9742 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1N)OCCc1ccccc1
+ OpenBabel08191913503D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+ 4.6972 0.1220 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O
+ OpenBabel08191913503D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ -1.0361 -3.6032 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4433 -2.6730 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7575 -1.4583 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1381 -0.5509 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4802 0.5331 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1783 -0.7325 -2.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5045 0.2533 -3.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5784 0.0666 -4.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3351 -1.1090 -4.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0236 -2.0839 -3.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9478 -1.9071 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5968 -2.9499 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1596 -1.2443 -4.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6033 -2.9824 -3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4329 -5.5008 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2
+ OpenBabel08191913503D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4583 -1.7771 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7184 -3.7910 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.2709 -2.0544 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7501 -3.7906 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0692 -5.7365 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0020 -4.8193 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3804 -6.7339 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4860 -8.0053 3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2345 -7.3070 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3
+ OpenBabel08191913503D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0263 0.0023 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5530 1.2818 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0597 1.6011 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0416 2.9299 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6188 3.9819 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6017 5.2627 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0185 5.5939 3.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4453 4.5636 4.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4650 3.2304 3.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8913 2.2089 4.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9105 0.8251 4.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5012 0.5303 2.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5235 -0.7997 2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9367 -1.7892 3.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3399 -1.4981 4.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3304 -0.2150 4.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2936 2.5331 5.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2753 3.8173 6.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8529 4.8637 5.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8271 6.1961 5.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4085 7.1924 5.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0024 6.9091 3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0263 0.0023 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9097 2.0211 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5170 1.2818 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3079 3.7620 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2784 6.0416 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2166 -1.0373 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9512 -2.8026 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6615 -2.2900 5.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6429 -0.0040 5.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6193 1.7551 6.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5837 4.0385 7.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1325 6.4415 6.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3976 8.2064 5.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6750 7.7002 3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C
+ OpenBabel08191913503D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0699 0.0284 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5965 1.0484 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6976 0.7427 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4326 1.7172 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9650 3.1161 1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0249 3.4494 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4804 2.3587 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4286 2.1850 -1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4226 4.7282 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0172 5.6962 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0372 5.4068 2.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4429 4.0838 2.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6412 6.5309 3.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9255 6.5306 3.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3308 7.5425 4.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5077 8.6334 4.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2925 8.7299 4.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8752 7.7203 3.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2758 7.8951 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6886 6.9358 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9017 7.1942 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0699 0.0284 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3190 1.1271 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0299 -0.2713 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3581 1.4920 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4419 2.6312 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3264 1.9304 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0844 4.9971 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1206 3.8109 3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6001 5.7343 3.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2944 7.4926 5.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8287 9.4014 5.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6605 9.5721 4.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8316 8.8064 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7158 8.0433 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7548 7.3850 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0885 6.3363 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N
+ OpenBabel08191913503D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9170 -0.0455 -0.0324 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6970 -0.0455 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3765 1.1729 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7330 1.2339 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4845 0.0396 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7685 -1.2420 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3588 -1.2321 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4471 -2.3864 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7711 -2.3589 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4892 -1.0796 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8124 0.0638 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9010 -1.0918 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5808 -2.2668 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9413 -3.5017 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5592 -3.5964 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7478 -4.7307 -0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0504 -2.2324 -0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8141 2.0831 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2291 2.1819 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8138 -2.1528 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4396 -0.1673 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0768 -4.5515 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2891 -5.6417 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7661 -4.6725 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5809 -3.1036 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5396 -1.3374 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl
+ OpenBabel08191913503D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.3590 1.5630 0.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1290 0.7110 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3600 1.3890 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5460 0.6790 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5200 -0.6980 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3160 -1.3940 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1320 -0.6850 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3530 -1.5630 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7856 -1.4426 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8918 -0.8169 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1573 -1.5615 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2041 -1.2250 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3959 -1.9415 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5336 -2.9884 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5026 -3.3276 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3007 -2.6010 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7412 -4.5711 2.2928 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0106 -3.8799 0.2567 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3793 2.4583 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4818 1.1969 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3074 -2.4636 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0978 -0.3991 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1945 -1.6851 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4941 -2.8532 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2c1snc2Cl
+ OpenBabel08191913503D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0544 -0.0389 0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3194 0.9089 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6317 2.2185 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1482 3.0803 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2798 2.6720 2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6625 1.3311 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8472 0.4219 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4377 -0.7684 1.6460 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5374 -0.6387 2.3737 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6878 0.6107 2.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0229 1.2371 3.7605 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5444 -0.6966 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0744 -0.0389 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5141 2.5863 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1409 4.1083 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8800 3.3736 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 6 7 1 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)cc(cc2)OCC1CO1
+ OpenBabel08191913503D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 2.4310 -0.6990 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4280 0.7140 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2400 1.3880 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 0.7070 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0010 -0.7260 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2490 -1.3950 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2590 -1.3940 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4200 -0.6910 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 0.7130 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2280 1.3850 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6520 -1.3966 -0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6571 -2.8166 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9135 -3.3272 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2277 -4.7142 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6410 -3.4610 -2.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3597 -1.2290 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3511 1.2538 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2488 2.4561 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2708 -2.4645 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2897 -2.4634 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3647 1.2496 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2282 2.4548 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1746 -3.1741 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6669 -3.1696 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0272 -2.8286 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6520 -5.5877 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9726 -5.3251 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(CCN(C)C)C
+ OpenBabel08191913503D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0448 -0.0863 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2709 -0.0863 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9809 -0.1933 -1.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2459 -0.3041 -2.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6131 0.8628 -3.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0584 0.8394 -3.6865 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4135 1.9680 -4.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7934 0.9503 -2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4509 -0.1933 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5044 -1.2233 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1939 -0.2871 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0781 0.7822 -4.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3546 1.7820 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2-c3c(Cc2c1)cc(cc3)C
+ OpenBabel08191913503D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.1453 -9.9214 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccccc1
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9189 -0.0021 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4455 -0.5272 1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7886 -1.8498 1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2819 -2.4119 2.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8366 -3.7795 5.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2431 -4.2416 5.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6205 -2.8107 4.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5722 -1.5031 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(Cc1cccc(c1)C(F)(F)F)C
+ OpenBabel08191913503D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1cccc(c1Cl)Cl
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1ccc(cc1)NC(=O)N
+ OpenBabel08191913503D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc(cc1[N+](=O)[O-])N
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 0.9606 -1.4091 2.1502 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.4691 1.0754 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3047 3.0857 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CN(c1ccc(c(c1)Cl)Cl)O
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 2.2105 -0.0348 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0224 3.0923 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5730 -1.1402 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N
+ OpenBabel08191913503D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7709 -5.0370 6.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8561 -2.8514 7.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2081 -1.3236 5.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5654 -2.0263 2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7613 -5.1295 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0298 -5.5826 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 27 28 2 0 0 0 0
+ 29 44 1 0 0 0 0
+ 29 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
+ 3.6310 1.3740 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7120 0.4020 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0870 -0.9770 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1170 -1.9380 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8010 -1.6510 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4030 -0.2590 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3610 0.7340 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9250 2.0970 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3700 2.4070 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3690 1.4330 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9680 0.0680 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9620 -0.9630 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5620 -2.3530 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2120 -2.6420 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3290 -0.5970 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7120 0.7090 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7610 1.7010 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2055 3.1002 -0.1262 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.4027 3.3616 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2823 4.1122 -0.1449 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.6037 1.1423 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1201 -1.2537 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4150 -2.9647 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6521 2.8812 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6535 3.4377 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2904 -3.1350 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0842 -3.6681 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0767 -1.3618 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7513 0.9623 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C
+ OpenBabel08191913503D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0037 0.0897 -0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2746 0.0897 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0346 -0.9766 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3544 -1.9309 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1144 -2.9972 -2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8344 -1.9309 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3695 -3.0034 -2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0346 1.1560 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2438 -2.3402 -3.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7564 -2.2106 -3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1719 -0.7466 -3.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4051 -2.0688 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7958 -1.0029 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4556 -0.2883 1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5502 -0.3308 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3764 -0.4564 -2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1799 0.8873 -2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6414 0.7764 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4364 0.9112 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2065 1.9010 1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8915 -1.6956 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2418 -0.6302 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1046 -0.9766 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8559 -3.9640 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8559 -2.9394 -3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1664 -2.8388 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4996 1.9066 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0420 -2.9393 -4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1836 -1.3682 -3.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0224 -2.5498 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2583 -2.8050 -4.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2071 -0.1160 -4.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4072 -2.8437 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3055 -1.4571 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4402 -0.2935 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8052 -0.7788 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2165 0.7305 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2483 -0.8954 -3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7556 1.6381 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1442 1.1547 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1051 -0.1755 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3439 1.5554 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6457 -2.4539 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2582 -1.8602 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3070 -1.7335 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5673 0.1805 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5673 -0.4650 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8262 -0.6905 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#N=NCC(Cn1cnc2c1ncnc2Cl)O
+ OpenBabel08191913503D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0902 -0.0290 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3083 -0.0290 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3142 1.1707 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9470 1.5069 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4525 1.7687 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0974 2.8965 -1.1134 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6239 2.8580 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6041 4.0731 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0765 4.9358 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9264 4.8240 -2.5266 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1097 6.1629 -2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8062 6.8991 -1.3938 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2951 6.3292 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9011 7.3268 1.1395 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6570 2.6658 -2.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0557 1.9917 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3661 0.9865 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2054 0.6860 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1941 2.0053 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9175 0.8954 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3007 1.9699 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5038 6.6556 -3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4154 3.4331 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 17 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2
+ OpenBabel08191913503D
+
+ 38 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0155 0.0982 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2864 0.0982 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0358 -1.1721 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3579 -2.3914 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0701 -3.5726 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4552 -3.5581 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1437 -2.3608 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4433 -1.1572 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1686 0.1293 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4451 1.3407 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0380 1.3723 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4049 2.5346 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4316 3.7631 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1423 5.1067 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9492 6.0424 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3772 7.3693 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1768 7.6751 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6209 6.6801 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9677 5.4239 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3890 3.7925 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8075 4.9225 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5663 2.5143 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1614 2.5659 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1775 1.2918 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4909 0.1621 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2881 -2.4101 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5487 -4.5070 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9958 -4.4814 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2137 -2.3581 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3349 2.5377 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4823 5.7381 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0455 8.1289 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4957 8.6878 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2466 1.2476 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0269 -0.7640 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 37 1 0 0 0 0
+ 26 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2
+ OpenBabel08191913503D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0042 0.0948 -0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5309 0.8548 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0376 0.2398 2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8518 -1.1470 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1653 -1.7623 3.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6669 -0.9915 4.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8558 0.4485 4.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5267 1.0228 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3359 1.1975 5.6040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6390 0.6344 6.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4504 -0.8044 6.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9742 -1.5539 5.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7790 -3.0475 6.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7950 -1.4054 8.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2930 -0.6173 9.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4875 0.8221 9.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1708 1.4420 7.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3620 2.8158 7.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8615 3.5588 8.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1740 2.9516 9.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9930 1.5990 10.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0042 0.0948 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8876 1.8604 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5391 0.8548 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4622 -1.7327 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0270 -2.8169 3.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7189 -3.5009 6.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0918 -3.2109 6.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3891 -3.4820 5.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6603 -2.4557 8.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5402 -1.0687 10.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C
+ OpenBabel08191913503D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9295 -0.0061 -0.0706 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2995 -0.0061 -0.0706 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.0345 -0.8617 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6944 -2.1924 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6471 -2.4742 2.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9866 -1.1156 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1623 -0.3263 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2252 -0.8825 2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0973 0.1968 3.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8161 1.5444 2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1954 0.0196 3.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5363 -2.1680 3.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5689 -3.0310 3.2615 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0565 -3.5490 5.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8060 -2.5939 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.7884 1.4321 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8731 1.9146 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3525 -1.2516 5.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.0126 -3.8783 4.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0973 -3.3958 6.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3194 -4.2913 4.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 30 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl
+ OpenBabel08191913503D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0788 -0.0317 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6055 0.9747 0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9485 0.9296 2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0312 1.1581 3.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4756 1.3798 4.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6940 1.0571 4.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5981 0.7759 3.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0709 1.0014 6.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2030 1.2694 7.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4392 0.6375 6.8282 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9047 -0.8050 7.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9519 -0.0980 7.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7923 1.0244 6.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5143 1.4057 6.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3324 2.4360 5.6838 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2083 1.9693 6.2672 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5861 -0.5984 8.0742 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7221 0.1653 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7222 -0.9870 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1488 -0.0317 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0765 1.1663 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1733 1.8408 5.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6280 0.6350 4.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9127 0.3800 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0570 -1.6670 8.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 18 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC1OC1c1ccccc1
+ OpenBabel08191913503D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9233 -0.0166 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4166 -1.0044 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9233 -2.3974 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7280 -3.8221 -1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7830 -2.9123 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0827 -2.4353 -3.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6800 -3.1752 -4.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1798 -2.6901 -5.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6691 -1.4774 -5.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9835 -0.7708 -4.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6448 -1.2407 -3.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5666 -0.3019 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5666 0.9641 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9933 -0.0166 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6534 -1.0044 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7733 -0.7191 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8445 -2.1229 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8231 -3.1111 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0483 -4.0356 -4.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1599 -3.3519 -6.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8117 -1.0697 -6.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5009 0.1616 -4.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.6386 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Oc1ccc(cc1)Nc1ccccc1)C
+ OpenBabel08191913503D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0023 -0.0223 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2388 -1.1207 5.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3810 -1.2168 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3810 -1.1033 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3810 0.3499 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1
+ OpenBabel08191913503D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9994 0.0867 -0.0499 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 5.3498 2.0632 -3.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9433 3.1032 -4.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5203 2.5061 -6.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7599 0.2491 -7.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O
+ OpenBabel08191913503D
+
+ 42 46 0 0 1 0 0 0 0 0999 V2000
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+ 26 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2
+ OpenBabel08191913503D
+
+ 34 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9249 0.0373 -0.0544 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)Cc1ccc(c(c1)O)O
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0422 -0.0870 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3322 0.8514 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1878 0.8514 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6945 -0.4976 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1145 -1.6468 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4691 -2.8990 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3936 -3.0501 -2.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9884 -1.9146 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6451 -0.6589 -2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9161 -2.1034 -3.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5445 1.0312 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5445 1.6211 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3931 -1.5565 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0198 -3.7678 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1130 0.2059 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3638 -1.3155 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3324 -4.4311 -3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONC(=O)CNC(=O)c1ccccc1
+ OpenBabel08191913503D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 4.0602 1.9122 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7385 2.6370 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2188 2.1059 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3292 0.7433 2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8071 -0.0257 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0344 -0.0537 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4250 -1.5047 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2859 -1.4285 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5624 -3.0555 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2040 -2.1750 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8714 3.6885 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5062 2.7095 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8294 0.2690 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8407 -1.0927 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(=C(F)F)Cl
+ OpenBabel08191913503D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0627 0.0597 0.0501 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3927 0.0597 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0729 0.8811 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4079 1.6841 -1.6203 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2827 -1.0149 1.1552 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N
+ OpenBabel08191913503D
+
+ 38 39 0 0 1 0 0 0 0 0999 V2000
+ 0.9323 -0.0639 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0459 0.5098 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7649 1.3695 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1096 -7.8293 0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8682 -0.5180 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0658 0.6357 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0460 -8.2480 3.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2
+ OpenBabel08191913503D
+
+ 36 39 0 0 1 0 0 0 0 0999 V2000
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+ -0.6925 2.7820 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4228 4.8093 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3036 6.1786 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1CCN(CC1)SSN1CCOCC1
+ OpenBabel08191913503D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 0.7100 1.1590 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7170 1.2260 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4480 0.0270 -0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7690 -1.2020 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5255 0.0228 -1.9663 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1909 2.1011 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7733 -1.2495 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2786 -2.0613 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3869 2.9498 -3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0286 3.0395 -5.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4039 3.8508 -4.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)N(c1ccc(cc1)Cl)O)C
+ OpenBabel08191913503D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9455 0.0787 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4388 0.7132 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4404 1.2693 2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2016 -2.1632 1.1844 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0812 0.7132 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4378 -0.2934 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4378 1.1599 2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4378 1.2733 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO
+ OpenBabel08191913503D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ 3.1837 -0.0954 -3.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1473 -0.9611 -3.4074 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7496 -1.4992 -4.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3057 -4.3799 -3.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2
+ OpenBabel08191913503D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
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+ 1.3360 -4.5045 5.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3569 -4.9125 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)CNC(=O)C=[N+]=[N-]
+ OpenBabel08191913503D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)ccc1c2cccc1
+ OpenBabel08191913503D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9384 -0.0780 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2034 0.9239 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1002 2.2791 -2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4522 3.3867 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5180 4.4824 -4.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2143 5.5210 -4.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1952 6.1994 -3.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4972 5.8454 -2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4284 -0.7731 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2
+ OpenBabel08191913503D
+
+ 27 30 0 0 1 0 0 0 0 0999 V2000
+ 4.3626 -0.7818 -2.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0449 1.9694 -3.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2088 -1.0333 -3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 27 1 6 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913503D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2570 0.0005 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9665 1.2306 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8247 1.5258 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6754 2.6284 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5625 3.2094 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCCCN1CCN(CC1)CCCN
+ OpenBabel08191913503D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 0.9728 2.3635 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4661 1.8990 -2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0039 1.8990 -2.1037 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4976 0.5178 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0520 -0.1760 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5456 0.5527 0.4036 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0519 1.9339 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4975 2.6277 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5223 1.2296 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0156 0.4741 -2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5056 -0.9111 -2.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6039 1.4216 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8228 2.5621 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1196 -0.0236 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4299 2.4753 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1003 3.6212 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3723 -0.4556 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3723 1.0845 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5923 1.2296 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3723 0.9506 -2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9456 0.4741 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1656 -1.4181 -2.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1656 -1.3654 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 37 1 0 0 0 0
+ 14 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)N(C)C
+ OpenBabel08191913503D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0444 -0.0804 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccs1
+ OpenBabel08191913503D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 2.3470 -0.1930 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3080 -1.1620 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5980 0.1800 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1370 1.0980 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl[Si](Cl)(Cl)Cl
+ OpenBabel08191913503D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9174 -0.0171 0.0538 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0474 -0.0171 0.0538 Si 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO
+ OpenBabel08191913503D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0497 -0.0230 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6930 0.9583 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 6 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)C(F)(F)F)Cl
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC=C
+ OpenBabel08191913503D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(=O)Nc1ccc(cc1)C
+ OpenBabel08191913503D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C
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+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(CNC(=O)C(Br)C)ccc1OC
+ OpenBabel08191913503D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2
+ OpenBabel08191913503D
+
+ 33 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[N-]=[N+]=NC[C@H](C(=O)O)N
+ OpenBabel08191913503D
+
+ 15 14 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C
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+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)NC(C(=O)O)CSCCCl
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCC(=O)O
+ OpenBabel08191913503D
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+ 56 55 0 0 0 0 0 0 0 0999 V2000
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+ 17 18 1 0 0 0 0
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+ 17 55 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+ 20 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0295 0.0817 -0.0496 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3995 0.0817 -0.0496 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.2947 1.6341 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4928 4.2277 6.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2250 3.6227 8.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3436 5.5464 6.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0872 6.6412 10.0667 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.6885 6.1232 11.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5638 1.7610 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1143 2.3420 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1429 1.6647 4.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7444 0.6763 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5365 2.5997 7.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8215 4.0289 10.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5884 7.3890 7.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8782 5.9975 6.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 4 9 2 0 0 0 0
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+ 18 20 1 0 0 0 0
+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1ccco1
+ OpenBabel08191913503D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0643 -0.0265 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5577 -1.3405 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0643 -2.4928 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7631 -2.4114 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8330 -3.7396 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1676 -4.5252 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6671 -3.7590 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7077 0.0874 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7077 0.7847 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1343 -0.0265 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5123 -1.3405 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9143 -1.4543 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1788 -1.5322 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3193 -4.0623 2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0499 -5.5850 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1
+ OpenBabel08191913503D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0752 -0.0187 -0.0632 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8552 -0.0187 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5354 0.7477 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7754 1.6041 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1407 1.6202 -3.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3649 2.5760 -4.3962 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4068 2.5623 -1.4191 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3154 0.7477 -0.9579 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7602 -1.0384 1.1273 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5398 -0.8232 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9070 -1.2473 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6177 -2.5475 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1585 -2.9116 -2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5809 -2.0536 -3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7828 -0.7689 -2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4005 -0.3702 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7983 0.2053 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0748 -1.4261 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0378 -3.2159 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2303 -3.9546 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7558 -2.3479 -4.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2450 -0.0638 -3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5015 0.6564 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 22 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 17 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O
+ OpenBabel08191913503D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0251 -0.0875 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5518 -1.4018 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6410 -0.7467 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6007 -1.4274 1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0487 -2.7295 1.5783 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7232 -2.7145 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3188 -3.9408 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0383 -4.7414 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2168 -3.9418 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1412 -4.3412 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4531 -4.6948 -0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2681 -3.7427 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6008 -5.2884 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5794 0.3205 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5616 -0.9513 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0738 -0.8397 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5912 -1.5644 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7270 -4.4141 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1454 -3.6363 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5779 -3.0880 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8487 -5.7218 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4780 -5.1820 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3591 -4.0629 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2067 -3.2591 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 20 45 1 0 0 0 0
+ 21 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2
+ OpenBabel08191913503D
+
+ 48 52 0 0 0 0 0 0 0 0999 V2000
+ 2.4310 -0.6990 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4280 0.7140 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2400 1.3880 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 0.7070 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2490 -1.3950 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2590 -1.3940 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4200 -0.6910 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4390 0.7130 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2280 1.3850 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6954 -1.4214 -0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9654 -0.6819 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8833 -0.8574 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1654 -0.3306 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4188 0.5532 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4441 0.7307 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2098 0.1437 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6811 1.3056 -0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7024 1.0834 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3960 1.3238 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3437 1.0954 3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.6599 0.6880 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.9645 0.4303 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.9461 0.6287 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.2872 0.0022 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.2275 -0.1334 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.9417 0.1139 3.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.6648 0.5334 3.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3597 -1.2290 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2488 2.4561 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2708 -2.4645 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2897 -2.4634 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3647 1.2496 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2282 2.4548 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6990 -2.4414 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6445 -1.3469 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9868 -0.6720 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6453 1.3355 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4385 0.3538 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8482 1.9819 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4269 1.6829 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0861 1.2273 4.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.1503 0.4199 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.5418 -0.2150 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -15.2159 -0.4377 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.6907 -0.0184 4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.4397 0.7456 4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CC(=Cc1ccccc1Cl)C#N
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 2.1610 0.8520 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2100 0.2180 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0020 -0.5410 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0220 -1.9100 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3493 -2.6507 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5608 -3.7331 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7836 -4.3846 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8191 -3.9588 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6212 -2.8860 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3823 -2.2678 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1408 -0.9401 -1.9265 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2100 0.2140 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1390 0.8800 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8967 -2.4585 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7739 -4.0627 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9319 -5.2206 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7665 -4.4553 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4126 -2.5444 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 12 13 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Brc1ccc(cc1)C1OC1C(=O)c1ccccc1
+ OpenBabel08191913503D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3550 -0.0270 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0100 1.1940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4010 1.2020 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0870 -0.0090 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3840 -1.1890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0050 -1.1880 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6062 -0.0256 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3479 -1.3368 0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3977 -0.6997 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0764 -1.1692 -2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(P1(=O)OCCC(=O)N1)CCCl
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(c1ccccc1)Br
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2
+ OpenBabel08191913503D
+
+ 69 71 0 0 0 0 0 0 0 0999 V2000
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+ 29 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C
+ OpenBabel08191913503D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 6 1 -1 2 1 8 1 10 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(N)c(C)c(c(c1C)N)C
+ OpenBabel08191913503D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 12 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ncc[nH]1
+ OpenBabel08191913503D
+
+ 9 9 0 0 0 0 0 0 0 0999 V2000
+ -0.3260 1.0560 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2
+ OpenBabel08191913503D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+ -4.3953 3.1053 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9686 4.4452 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5753 4.7331 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0848 6.0070 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9615 6.9903 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4043 1.5410 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4413 2.8802 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5845 7.9917 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0155 7.6623 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9039 5.3870 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3
+ OpenBabel08191913503D
+
+ 38 41 0 0 0 0 0 0 0 0999 V2000
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(=O)c1cccc(c1)OC
+ OpenBabel08191913503D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ -0.6607 0.1686 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9515 -1.5087 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C
+ OpenBabel08191913503D
+
+ 41 45 0 0 1 0 0 0 0 0999 V2000
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+ -0.2607 -1.0323 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7998 -0.5656 2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1241 0.8570 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6875 1.2838 3.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9435 0.3939 4.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6626 -0.9312 4.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0877 -1.4668 3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8090 -2.7622 3.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2683 -3.2334 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1916 -1.3819 6.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9695 -1.8460 5.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5622 0.9260 5.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6721 0.3745 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0516 -0.3716 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9304 2.3184 3.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1626 -5.2851 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4076 -2.0259 7.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1433 -1.4131 6.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0178 -1.8148 5.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6847 -2.8481 5.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9160 1.6633 6.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5118 1.3678 5.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cccc2c1ncc(c2)F
+ OpenBabel08191913503D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0785 -0.0002 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1588 0.9464 1.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1189 -3.7689 2.7302 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1887 -5.0346 2.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6654 -6.0115 2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3044 -7.2602 3.0439 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)/C=C/c1cccc(c1)N
+ OpenBabel08191913503D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C
+ OpenBabel08191913503D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=C(O)c2c(C1=O)cccc2
+ OpenBabel08191913503D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic,non-mutagenic
+
+$$$$
+Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3
+ OpenBabel08191913503D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 5 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1C)C(=O)O
+ OpenBabel08191913503D
+
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl
+ OpenBabel08191913503D
+
+ 82 86 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+On1nnc2c1cccc2
+ OpenBabel08191913503D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
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+ 0.2566 -1.1869 -0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5026 -2.3953 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3725 -3.2647 -0.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2215 -2.6180 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8042 -1.2574 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5253 -0.3319 -1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5872 -0.7574 -2.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9840 -2.0571 -2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3288 -2.9891 -1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9416 -0.0314 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2338 0.6973 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1290 -0.0543 -3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8368 -2.3501 -3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6575 -4.0073 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1c(Br)c(Br)c(c(c1Br)Br)Br
+ OpenBabel08191913503D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9266 0.0427 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4199 1.4599 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9554 1.6166 -3.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2510 4.3946 -0.5444 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5699 -0.5860 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6501 1.4599 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7766 2.0886 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=O)C=C1
+ OpenBabel08191913503D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ -2.6410 -0.0330 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 0.0230 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6780 1.3190 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6530 1.2440 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4190 -0.0230 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6410 0.0330 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6780 -1.3190 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6530 -1.2440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1887 2.2593 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2046 2.1608 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1887 -2.2593 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2046 -2.1608 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCl
+ OpenBabel08191913503D
+
+ 2 1 0 0 0 0 0 0 0 0999 V2000
+ 1.0634 0.0727 0.0263 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1034 0.0727 0.0263 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1cccc2
+ OpenBabel08191913503D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+ -1.3690 -0.7060 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3210 0.3000 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8810 1.6440 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5500 1.9660 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4330 0.9530 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0200 -0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0090 -1.4250 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6529 -2.3133 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3644 0.0657 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2530 2.9936 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O
+ OpenBabel08191913503D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.9633 -0.9705 -3.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3749 0.1389 -2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7285 0.4716 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1138 1.5442 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4923 1.7959 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1220 2.3628 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4557 3.4460 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4967 4.2902 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2128 4.0557 -2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8936 2.9932 -2.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8506 2.1394 -2.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4919 0.9851 -3.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1142 0.7319 -4.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6142 -1.2978 -4.8751 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0348 0.0195 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9127 3.6307 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7516 5.1245 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0122 4.7102 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4422 2.8153 -3.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3168 -2.0936 -5.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc2-c1cocc2COC(=O)CC(C)C
+ OpenBabel08191913503D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 2.2355 0.0103 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2
+ OpenBabel08191913503D
+
+ 37 42 0 0 1 0 0 0 0 0999 V2000
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+ -0.2577 1.8848 1.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC
+ OpenBabel08191913503D
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(CCl)(CCl)CCl
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+> <Mutagenicity>
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+
+$$$$
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+ 21 57 1 0 0 0 0
+ 21 58 1 0 0 0 0
+ 21 59 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC
+ OpenBabel08191913503D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0145 -0.0913 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5412 -1.2920 -0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6365 -3.3295 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4092 -2.4400 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2773 -2.9113 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3499 -4.2740 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5901 -5.1836 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7278 -4.6701 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6691 -6.6535 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2589 -4.7728 1.5396 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.9386 -3.9851 2.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3467 -6.1176 1.7857 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.6578 -0.0255 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6579 0.7475 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0845 -0.0913 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3287 -1.3876 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8854 -2.2326 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1235 -5.3459 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9663 -7.1791 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7102 -7.0053 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3871 -6.8236 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0160 -0.7069 -4.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2442 0.4451 -4.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3960 -0.5966 -5.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(NCC(c1ccc2c(c1)cccc2)O)C
+ OpenBabel08191913503D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9597 -0.0814 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4530 0.0637 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9430 1.3279 1.9518 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4530 1.4681 3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9596 0.3059 4.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4796 0.3059 4.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1825 -0.9198 4.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5496 -0.9164 4.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2911 0.2917 4.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5771 1.5338 4.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1623 1.4963 4.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3397 2.7385 4.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4064 1.4934 4.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6882 0.3095 4.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4863 0.4414 5.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0670 0.0637 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6030 0.7368 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6030 -1.0016 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0297 -0.0814 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8097 -0.7545 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9630 1.3279 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8096 2.3883 3.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6170 1.4681 3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6030 -0.6143 3.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6474 -1.8463 4.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6145 2.4143 4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8374 3.6825 4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2361 3.6252 3.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4756 1.4861 3.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2174 -0.6195 3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8196 1.3014 5.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4237 -0.8566 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4237 0.1657 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4237 0.8818 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N[C@@H]1CC[C@H](CC1)N
+ OpenBabel08191913503D
+
+ 22 22 0 0 1 0 0 0 0 0999 V2000
+ 0.9191 0.0563 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4291 0.0125 -1.4024 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1104 -1.1376 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6176 -0.8706 -2.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8610 0.4837 -2.8823 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1754 1.5045 -2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7575 1.3324 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3586 0.4446 -4.2632 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5791 -0.7609 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9391 0.0563 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6301 -0.1387 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9272 -2.0598 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7172 -1.2015 -3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0215 -0.8598 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0953 -1.6419 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9100 0.6945 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5287 1.4547 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3834 2.4457 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3644 1.3152 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3189 2.1436 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9285 1.0546 -4.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3897 0.7630 -4.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1nc(N)nc2c1[nH]cn2
+ OpenBabel08191913503D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9391 -0.0787 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4824 1.2070 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4377 2.3191 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5448 2.4362 -0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4715 3.3903 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5232 3.3745 -1.2741 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3620 4.3221 0.4629 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2771 4.2971 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3007 3.3397 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3630 3.7023 2.1254 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7885 4.8043 2.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9662 5.1815 2.2353 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9391 -0.0787 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5204 1.3925 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2408 4.0960 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 2.6409 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5021 3.2036 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2631 5.3138 3.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1
+ OpenBabel08191913503D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0075 -0.0849 0.0523 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3775 -0.0849 0.0523 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9906 0.8050 -0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1125 -1.1518 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7965 -2.4753 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5948 -3.4452 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7159 -3.0957 1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0662 -1.7488 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2567 -0.7593 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7088 0.9927 2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9875 2.2302 2.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5582 0.0515 2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2603 -1.3274 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0999 -2.2556 3.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2149 -1.8166 4.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5045 -0.4587 4.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6982 0.4672 3.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9217 -2.7710 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3280 -4.4775 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3228 -3.8502 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8782 -3.3011 3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8648 -2.5266 4.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3709 -0.1356 4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9352 1.5083 3.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl
+ OpenBabel08191913503D
+
+ 22 26 0 0 1 0 0 0 0 0999 V2000
+ 0.9499 -0.0512 0.0698 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7299 -0.0512 0.0698 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7154 1.0903 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0671 2.1976 -0.8537 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9906 0.3676 0.9942 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6312 -1.1673 1.0059 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 7.9655 -1.1711 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.3093 0.2307 -0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 8.7175 1.3042 -0.6316 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8670 -0.0778 -0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.0804 -1.3346 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.9035 -2.8736 -1.5190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5741 -3.6132 0.6109 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9099 -1.8139 2.2859 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1611 0.3309 -1.7268 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6871 -1.3529 -1.0479 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8710 -2.2114 2.2308 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 18 1 6 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(C(=O)NCC(=O)O)CS
+ OpenBabel08191913503D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9570 0.0137 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4670 -0.5516 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9737 0.2893 2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1478 0.8562 3.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4189 0.4470 2.5541 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3742 -0.2087 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2481 0.8435 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5083 0.8172 1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6564 1.8558 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0530 -0.5516 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6563 -1.5529 -0.2056 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6170 0.9702 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9770 0.0137 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8237 -1.5550 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7589 1.0112 3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9893 -0.8829 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8392 -0.7524 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2313 2.5481 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4096 -0.9630 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4096 0.4518 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2030 -1.0300 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)ONC(=O)C
+ OpenBabel08191913503D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9208 0.0610 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4308 0.4315 1.3312 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4143 1.6224 1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8379 1.9427 2.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7573 2.4149 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5450 3.5248 0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0350 3.8953 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7656 4.9249 2.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6678 3.0470 3.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5642 0.7680 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9908 0.0610 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6772 -0.1378 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7914 4.0940 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0304 2.0503 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6038 3.0270 3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)N)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2
+ OpenBabel08191913503D
+
+ 39 44 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccnc2c1cccc2
+ OpenBabel08191913503D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC
+ OpenBabel08191913503D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1O)C
+ OpenBabel08191913503D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ -2.5550 0.5580 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2010 -0.0930 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCOC
+ OpenBabel08191913503D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N
+ OpenBabel08191913503D
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
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+ 34 35 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)CNC(=O)C(Br)(C)C
+ OpenBabel08191913503D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0894 -0.0310 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4872 0.2003 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5090 -4.9978 -5.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(nn1)O
+ OpenBabel08191913503D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+ 0.2200 0.8988 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7906 0.4450 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9530 1.1354 2.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7209 2.5093 2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3032 3.3680 3.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4129 -0.3841 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2385 0.6314 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1283 4.3520 3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(C)cccc1N
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.4464 1.7350 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8591 2.5035 -0.0021 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.0848 2.5349 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1441 3.6720 0.0119 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.3461 0.0857 -0.0429 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.9903 -0.9575 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9954 1.2920 -0.0559 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 8 1 10 -1 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1ccccc1C
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 0.3830 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5300 1.4280 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8970 1.2440 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5060 -1.1110 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1290 -0.9350 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1518 2.4289 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5653 2.0794 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4314 -0.2228 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9020 -2.1050 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)CC=C
+ OpenBabel08191913503D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0122 0.0672 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1900 -2.8757 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6555 0.6178 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2093 -2.6457 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5462 -4.6395 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3853 -3.3947 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8167 -6.8193 -2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0902 -8.0186 -4.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C
+ OpenBabel08191913503D
+
+ 82 87 0 0 1 0 0 0 0 0999 V2000
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+ -8.6948 1.6573 2.9743 C 0 0 1 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)NNc1nncc2c1cccc2
+ OpenBabel08191913503D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0607 0.0642 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC
+ OpenBabel08191913503D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9542 0.0583 0.0672 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C
+ OpenBabel08191913503D
+
+ 58 62 0 0 0 0 0 0 0 0999 V2000
+ 0.9828 -0.0500 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(CO)O
+ OpenBabel08191913503D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0945 -0.0054 0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nc1ccc(cc1C)OP(=S)(OC)OC
+ OpenBabel08191913503D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C
+ OpenBabel08191913503D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(N=Nc1ccc(cc1)Cl)C
+ OpenBabel08191913503D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCCCC
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccccc1Cl
+ OpenBabel08191913503D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C
+ OpenBabel08191913503D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC/C=C/C=C/C=C/C=C/C=C/OC
+ OpenBabel08191913503D
+
+ 38 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOS(=O)(=O)C
+ OpenBabel08191913503D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0418 -0.0489 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8849 -2.3685 -1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4549 -1.0637 -0.6599 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2649 -1.0637 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8918 -3.1849 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6216 -0.9588 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6216 -1.9851 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6216 -0.2473 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c3c1CCc3ccc2
+ OpenBabel08191913503D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccccc1
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1
+ OpenBabel08191913503D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ -1.5320 0.9038 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6887 1.8016 -2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0749 2.6256 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1042 3.4445 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8475 3.4986 -3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5015 2.6535 -4.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3930 1.7828 -3.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0321 0.9286 -5.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8769 0.0197 -4.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5286 -0.7606 -5.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7240 0.9488 -6.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7619 1.7490 -6.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1935 2.6258 -5.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9472 4.3905 -3.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8266 0.9119 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9604 0.0660 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5319 2.6295 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3638 4.0859 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4329 0.2930 -6.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2827 1.7196 -7.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1186 1.5736 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9460 0.0351 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2069 0.0351 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7527 1.2322 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)N
+ OpenBabel08191913503D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9231 0.0308 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4165 1.3956 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2859 1.7344 -2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1118 1.5296 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7759 2.0282 -3.4096 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5665 -0.7160 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5665 -0.1830 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9931 0.0308 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6535 1.3956 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7731 2.1425 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1131 2.1925 -4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7787 2.0677 -3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)CN1CCN=N1
+ OpenBabel08191913503D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3709 1.2220 0.9446 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9283 2.6185 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1211 2.4747 2.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1616 1.3910 3.1249 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2983 0.7075 2.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 1.9107 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0267 1.0422 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3754 -0.4619 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9358 2.8920 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5494 3.3916 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2075 2.2335 3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4673 3.3938 3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=C/C1N(CCS(=O)(=O)C)C=CN1C
+ OpenBabel08191913503D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9466 -0.0838 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2616 -0.6085 1.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0541 -0.6085 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8141 -1.1906 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0233 -2.7155 2.1021 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0820 -3.4051 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4546 -4.2719 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3640 -5.4959 1.0382 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1757 -6.3761 1.9914 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7323 -6.3687 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0605 -4.6468 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8993 -3.3392 2.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3557 -2.4715 3.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0272 -1.1223 3.5856 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9495 0.0049 4.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9466 -0.0838 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5891 -0.1987 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7153 -0.6141 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6494 -4.0204 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7267 -2.6815 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2252 -4.7738 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8871 -3.6565 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5021 -4.0367 2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5891 -4.3593 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4582 -2.6867 4.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3234 -0.3008 5.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0691 0.3171 4.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5377 0.8188 4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N
+ OpenBabel08191913503D
+
+ 29 30 0 0 1 0 0 0 0 0999 V2000
+ 1.0756 0.0468 -0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6023 0.4912 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1090 -0.4416 2.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.0519 -1.1756 2.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1917 -2.5435 2.7513 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1421 -2.7242 1.5525 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0336 -1.4795 1.6559 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1301 -1.8130 2.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1176 -3.1388 2.4476 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9935 -2.8569 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1422 -3.5059 1.3106 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4906 -4.4459 2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6628 -4.7797 3.2276 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4539 -4.1151 3.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6717 -4.3944 4.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7738 -5.1438 2.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0756 0.0468 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9590 1.4828 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4677 0.4912 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6021 0.1689 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5856 -3.0277 3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4350 -1.1180 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7901 -2.1560 3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3805 -3.9768 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7410 -2.1053 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3895 -4.9021 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0484 -5.8698 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC(C#N)Br
+ OpenBabel08191913503D
+
+ 6 5 0 0 0 0 0 0 0 0999 V2000
+ 0.9590 0.0441 -0.0798 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9190 0.0441 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4256 -0.0820 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8459 -0.1867 -2.6915 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5723 1.7196 0.6997 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2756 -0.7817 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2
+ OpenBabel08191913503D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9197 0.3510 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0132 -0.3267 -0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7264 -0.5497 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2964 -1.2481 -2.1195 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 7.3124 -0.5948 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4938 0.6725 1.3357 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5591 -1.1038 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2603 -0.2350 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1
+ OpenBabel08191913503D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0435 -0.0607 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5368 1.3704 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5536 1.5142 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8557 2.2453 -3.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4368 1.5323 -4.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7118 2.1887 -5.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6283 3.6092 -3.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9145 4.2670 -4.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0801 4.2608 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7779 3.5122 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2351 4.1643 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0022 5.5291 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3060 6.2605 -1.1410 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8314 5.6472 -2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5666 6.2184 1.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0998 6.3455 2.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3596 7.7978 2.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9040 8.5435 2.8840 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5703 8.4164 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8302 6.9640 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6868 -0.5178 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5332 1.3704 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0547 -0.3364 -5.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5417 5.9286 3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8332 7.8506 3.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5037 8.1611 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9288 8.8333 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5038 8.9383 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2963 6.9155 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4714 6.5312 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCCCCC1
+ OpenBabel08191913503D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0630 -0.0490 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2892 -0.0490 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9992 1.1546 0.3128 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9747 1.9730 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3805 1.8888 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5938 2.6831 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5981 2.3944 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1681 2.8110 2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3340 1.7829 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6600 2.9921 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9990 1.6410 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0311 2.3140 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5963 0.8613 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5527 2.3944 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5300 3.7235 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5881 1.3337 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9068 2.9216 3.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6846 2.9649 3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2160 3.6860 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1433 0.9987 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4427 2.2617 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9375 0.0709 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2025 -0.8986 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5058 -1.1749 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1600 -2.2387 2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1033 -2.9854 2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5087 -2.7498 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8448 -1.6812 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1973 -1.4617 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2566 -2.2819 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8432 -3.2313 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4433 -3.4746 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1102 -4.5440 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7109 -4.7856 2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7655 -4.0525 3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0456 -5.2553 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4519 -5.0151 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9037 -4.0840 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3450 -3.8969 -3.0205 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -5.2280 -4.6099 -3.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7698 -2.9258 -3.7971 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FC(c1ccc(cc1)Cl)(F)F
+ OpenBabel08191913503D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+mutagenic
+
+$$$$
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+> <Mutagenicity>
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+
+$$$$
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ -5.2140 -4.3527 5.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5905 -4.5011 6.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8250 -6.5286 5.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5247 -8.6178 6.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1180 -8.5636 5.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCN(c1c(CC)cccc1CC)C(=O)CO
+ OpenBabel08191913503D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0630 -0.0770 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3789 -0.2865 3.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5445 -2.3859 3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1413 0.6431 5.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0223 0.0582 4.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4489 -0.2865 3.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2389 -1.9271 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C
+ OpenBabel08191913503D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 1.0634 0.0744 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc(c1)[N+](=O)[O-]
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1occ(c(=O)c1)O
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ -0.5735 -0.5646 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1032 -5.0736 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)Cl
+ OpenBabel08191913503D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ -3.2820 0.0440 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9220 -0.0320 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2160 -1.2130 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8295 -0.7928 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7688 2.1049 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7439 -2.1437 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1
+ OpenBabel08191913503D
+
+ 29 31 0 0 1 0 0 0 0 0999 V2000
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+ 5.7767 1.0556 3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1ccc(cc1)Cl
+ OpenBabel08191913503D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C
+ OpenBabel08191913503D
+
+ 37 38 0 0 1 0 0 0 0 0999 V2000
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+ 1.2434 -0.9495 -4.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6958 3.4454 -5.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0648 -0.5994 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3250 -1.9632 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 34 1 6 0 0 0
+ 17 35 1 0 0 0 0
+ 17 36 1 0 0 0 0
+ 17 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc2c1oc1c2cccc1
+ OpenBabel08191913503D
+
+ 21 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9348 0.0344 0.0675 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7148 0.0344 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O
+ OpenBabel08191913503D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0726 -0.0415 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC
+ OpenBabel08191913503D
+
+ 65 66 0 0 0 0 0 0 0 0999 V2000
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+ 39 65 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Nn1cc(c2c1cccc2)CC(C(=O)O)O
+ OpenBabel08191913503D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)Nc1nc2c([nH]1)cccc2
+ OpenBabel08191913503D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cccc2-c3c4c(-c12)cccc4ccc3
+ OpenBabel08191913503D
+
+ 29 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCN(N=O)CCC
+ OpenBabel08191913503D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2
+ OpenBabel08191913503D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+ 27 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C
+ OpenBabel08191913503D
+
+134140 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F
+ OpenBabel08191913503D
+
+ 59 61 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(N)c(c(n1)C(=O)O)Cl
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 11 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C
+ OpenBabel08191913503D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ 28 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)N
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.4623 -6.2764 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C
+ OpenBabel08191913503D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NS(=O)(=O)Cc2c1cccc2
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccccc1CS(=O)(=O)N
+ OpenBabel08191913503D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1
+ OpenBabel08191913503D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9833 0.0823 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0587 -6.0067 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5724 -1.9261 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3386 -4.9568 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C
+ OpenBabel08191913503D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ 27 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O
+ OpenBabel08191913503D
+
+ 58 62 0 0 0 0 0 0 0 0999 V2000
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+ 35 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl
+ OpenBabel08191913503D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
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+ 2.9812 0.0977 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5297 1.2501 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC
+ OpenBabel08191913503D
+
+ 45 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCc1c(=O)nc([nH]c1C)NCC
+ OpenBabel08191913503D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
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+ 15 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
+ OpenBabel08191913503D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(SC(CC)C)SC(CC)C
+ OpenBabel08191913503D
+
+ 38 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl
+ OpenBabel08191913503D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913503D
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=CC1
+ OpenBabel08191913503D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0414 -0.0419 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5348 1.3122 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]C(=O)Cc1cccc2c1cccc2.[Na+]
+ OpenBabel08191913503D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ -1.0756 1.3279 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5840 3.7241 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M CHG 2 1 -1 15 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C
+ OpenBabel08191913503D
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+ 63137 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C
+ OpenBabel08191913503D
+
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+> <Mutagenicity>
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+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
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+$$$$
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+ -1.2400 -2.7771 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4467 -3.4238 4.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0200 -2.4478 4.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4970 -6.0605 11.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4127 -5.1795 7.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSC(=O)c1cccc2c1snn2
+ OpenBabel08191913503D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9072 0.0073 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3038 -1.5216 0.7216 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9072 -2.9425 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6378 -2.7608 -1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5400 -4.3532 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7705 -4.6088 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2029 -5.8949 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3355 -6.9427 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0002 -6.7123 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4166 -5.4359 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0723 -5.5423 -0.1778 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1190 -7.2052 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5505 0.8472 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5505 0.0711 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9772 0.0073 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4756 -3.8040 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2290 -6.0544 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6660 -7.9211 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cccc2c1snn2
+ OpenBabel08191913503D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9316 -0.0654 -0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2216 -1.0302 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8570 -1.8938 1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2984 -1.0302 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0193 -0.8933 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4213 -0.8749 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1252 -0.9842 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4184 -1.1295 1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0262 -1.1685 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5250 -1.3764 3.5237 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1294 -1.3770 4.0937 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9942 -1.2451 3.1620 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9316 -0.0654 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4943 -0.7986 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9447 -0.7736 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1949 -0.9598 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(c2c1snn2)O
+ OpenBabel08191913503D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+ 0.3487 1.2729 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9841 2.3535 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1713 1.2729 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8531 0.3068 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2118 0.2782 0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9468 1.2209 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3060 2.2492 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8834 2.2819 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5452 3.3498 -1.1218 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6519 3.9534 -1.5297 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3650 1.1655 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3105 -0.4541 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7125 -0.5107 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8220 0.4281 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2nnsc2c(c1)C(=O)O
+ OpenBabel08191913503D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
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+ 0.3010 -1.0638 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7896 -1.5405 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4892 -2.6356 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5666 -3.3362 0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7752 -4.2769 0.9998 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8592 -4.2163 1.9447 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0206 -3.2077 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1196 -1.0918 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6205 -1.2162 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1
+ OpenBabel08191913503D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ -1.4858 -2.0776 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 11 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O
+ OpenBabel08191913503D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 0.9148 0.0114 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1758 0.0114 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6958 0.0114 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2025 0.3429 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3130 -0.1979 -3.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 29 1 0 0 0 0
+ 29 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C\C1C(C1(C)C)C(=O)O
+ OpenBabel08191913503D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0789 0.0450 0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3689 -0.9962 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1511 -0.9962 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8313 0.0013 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0713 1.1158 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+]
+ OpenBabel08191913503D
+
+ 52 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 6 1 -1 5 -1 6 -1 10 -1 11 3 24 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3]
+ OpenBabel08191913503D
+
+ 5 0 0 0 0 0 0 0 0 0999 V2000
+ 0.9052 -0.0044 0.0315 Mg 0 2 0 0 0 0 0 0 0 0 0 0
+ 1.0251 -0.0311 0.0917 Mg 0 2 0 0 0 0 0 0 0 0 0 0
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+M CHG 5 1 2 2 2 3 2 4 -3 5 -3
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+P
+ OpenBabel08191913503D
+
+ 4 3 0 0 0 0 0 0 0 0999 V2000
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+ 1 4 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[Al]#P
+ OpenBabel08191913503D
+
+ 2 1 0 0 0 0 0 0 0 0999 V2000
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+ 1 2 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C
+ OpenBabel08191913503D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(=O)[nH]c(n1)N
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
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+ -1.3811 2.6548 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3742 2.8620 1.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0218 0.7847 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5651 4.4553 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1175 5.3006 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNC(=O)C(OC(=O)Nc1ccccc1)C
+ OpenBabel08191913503D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0014 0.0595 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5270 1.5977 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0918 0.9164 -2.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9537 -0.1297 -3.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5047 1.1186 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1859 1.1592 -3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8481 -0.5031 -4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2972 0.1140 2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C
+ OpenBabel08191913503D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9778 -0.0409 0.0885 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.4153 -8.0541 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.3445 -8.2374 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8355 -7.3596 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.6625 -8.0407 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4018 -8.6316 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F
+ OpenBabel08191913503D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9483 0.0654 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7544 -0.7232 -4.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0354 0.1225 -5.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8701 1.4656 -5.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4284 2.0213 -4.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4846 -0.3708 -6.8463 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8867 -1.7778 -4.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0953 2.0992 -6.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC
+ OpenBabel08191913503D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
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+ 30 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O
+ OpenBabel08191913503D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7048 1.2754 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3838 -0.6957 3.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0440 -1.1332 4.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4618 4.7704 3.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6914 5.4218 4.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9033 5.3778 2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2080 3.2941 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9784 2.6427 1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7596 4.5893 1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4141 -0.0236 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2894 3.5399 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0701 1.4142 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8550 -1.3277 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5162 -2.0209 4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7768 -1.0024 6.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2543 1.3435 5.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6309 2.9563 5.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5807 4.7519 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9701 5.4589 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4700 6.3501 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0501 4.9890 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C1OC(=O)C(=C1O)O)O
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0855 -0.0515 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6121 -0.1517 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1188 -1.4430 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6388 -1.4430 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1480 -2.7122 1.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8601 -2.4957 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3379 -3.4103 -0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8840 -1.0688 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1655 -0.4436 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8555 0.8387 1.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5721 -0.6881 -1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6455 -1.5433 3.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0855 -0.0515 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9688 0.6817 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4579 -0.1517 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7621 -2.2764 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9420 -1.2271 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1862 1.5428 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6210 0.2787 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9788 -0.7644 3.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C
+ OpenBabel08191913503D
+
+ 95102 0 0 0 0 0 0 0 0999 V2000
+ 0.9715 0.0837 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4648 -0.2592 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3173 0.6250 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8239 0.2822 3.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5546 1.1082 4.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4809 -0.9611 4.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9542 -1.2814 5.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7605 -2.5821 5.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2276 -2.9263 6.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9715 -4.1354 6.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1534 -4.2239 5.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5452 -3.2208 5.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9497 -5.5182 5.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1103 -1.7971 7.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3072 -0.4945 7.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8294 -0.1534 5.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0952 1.0742 5.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7241 2.0301 4.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2057 1.5848 4.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0505 0.0386 4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1891 1.7535 8.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3921 3.0473 8.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3087 0.6298 8.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC
+ OpenBabel08191913503D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 12 1 14 -1 19 1 21 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C
+ OpenBabel08191913503D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
+ OpenBabel08191913503D
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
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+M CHG 2 12 -1 17 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C
+ OpenBabel08191913503D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
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+ -0.6067 2.6722 5.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3378 2.8817 5.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9823 4.8571 4.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6699 6.6076 3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5503 0.2272 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5503 1.7996 4.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5503 1.6734 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O
+ OpenBabel08191913503D
+
+ 37 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9404 0.0615 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4337 1.2363 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0315 1.0206 -3.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1396 1.8860 -3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3323 2.9369 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0363 1.7718 -4.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8616 0.8212 -5.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7719 -0.0205 -5.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0863 1.2363 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7217 2.2333 -0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7963 0.1223 -1.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4141 2.4666 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4940 3.6018 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2258 3.4893 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8765 2.4324 -4.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5704 0.7360 -6.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6516 -0.7585 -6.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2921 -1.5086 -3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3787 -2.4251 -4.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7963 0.1223 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc2c(c1)sc(n2)O
+ OpenBabel08191913503D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0087 0.0995 -0.0039 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3387 0.0995 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc2c(c1)sc(n2)C(O)C
+ OpenBabel08191913503D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 3.2380 0.7330 -0.0110 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9930 0.1830 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4900 -0.9630 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8860 1.1920 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5980 -0.3970 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8090 -1.4100 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1070 -0.5793 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4959 -1.2966 -1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5249 -1.3558 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5821 0.3794 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2210 -0.7858 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2319 -0.8153 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5872 -1.4841 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0498 -2.3145 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc2c(c1)sc(n2)C(=O)C
+ OpenBabel08191913503D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 3.2380 0.7330 -0.0110 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9930 0.1830 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4900 -0.9630 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9180 1.0310 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8860 1.1920 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5980 -0.3970 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8090 -1.4100 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6059 -1.7482 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8307 1.2214 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8295 1.2275 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C
+ OpenBabel08191913503D
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0275 0.0827 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9992 0.2377 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0766 5.8924 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3042 6.5224 3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3559 -0.6854 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3559 0.3468 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3559 1.0517 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C
+ OpenBabel08191913503D
+
+ 37 38 0 0 1 0 0 0 0 0999 V2000
+ 0.5623 4.1249 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5556 3.2383 2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6571 1.4555 3.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9088 2.1126 3.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4155 0.6838 3.6921 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 24 35 1 0 0 0 0
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+ 24 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1N(OCC1(C)C)Cc1ccccc1Cl
+ OpenBabel08191913503D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9304 0.0284 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2013 0.0284 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4844 -0.6600 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1479 -1.1860 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2875 -0.8577 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3911 -2.1854 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0059 -2.6707 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7452 -1.1289 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4010 -1.7936 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2535 -3.0471 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9778 3.3210 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9740 2.5910 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8784 2.7608 5.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1745 2.8148 4.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5604 2.7571 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NOCC1(C)C
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9249 0.0636 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1958 0.0636 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1460 1.2825 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2975 0.8915 -0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4789 -0.6248 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1424 -1.1508 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3310 -1.8060 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5620 -2.1961 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0412 2.1305 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2820 -0.8225 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7115 -1.1081 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3856 -2.1502 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0004 -2.6355 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7397 -1.0937 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3955 -1.7584 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2480 -3.0119 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6340 -2.5537 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C
+ OpenBabel08191913503D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9190 0.0012 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4456 -1.0393 -0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7887 -1.0488 -2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2820 -2.1626 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1514 -3.6546 -2.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.1308 -2.8961 -2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0777 -2.1434 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8567 -1.6205 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7667 -2.0914 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8665 -2.9335 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3969 -3.4305 0.4659 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9207 -0.3701 0.2098 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2380 -2.1626 -3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3588 -6.1089 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8701 -2.2441 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5402 -1.7555 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2164 -3.0752 -3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0396 -1.9871 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6124 -1.7998 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5947 -1.2208 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5947 -2.9466 -3.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5947 -2.3203 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl
+ OpenBabel08191913503D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0592 -0.0723 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5858 -1.3664 0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9289 -2.4844 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0090 -3.3003 -2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3056 -5.5643 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6932 -4.3848 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5346 -5.6488 -3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9107 -4.4511 -3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3392 -1.3792 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5230 -1.3380 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8226 -2.9629 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2967 -5.3611 -3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5624 -6.1420 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccccc1S(=O)(=O)N
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6026 2.7632 -0.0512 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2533 3.5934 1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2316 3.5465 -1.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3289 2.4207 -0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4767 0.0099 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5762 1.8987 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8494 3.2977 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N
+ OpenBabel08191913503D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9482 0.0813 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2191 0.0813 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9541 -0.4759 1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7141 -0.4759 1.1711 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2242 0.3318 2.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2242 -1.9153 1.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7803 -0.4950 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8923 1.4695 -2.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4398 2.2490 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1845 1.6395 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6360 2.6249 0.7756 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9541 0.6385 -1.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2191 1.1958 -2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8769 1.6945 -3.2872 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7491 1.1958 -2.2628 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0912 1.6945 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3288 1.6945 -3.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8262 2.2517 -4.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4441 -0.8626 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9118 -1.5501 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4354 -0.4939 -3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1025 1.9218 -3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2914 3.3015 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9741 0.6385 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8969 1.6945 -3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8288 1.3154 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8462 2.2517 -4.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3162 2.6384 -5.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(n1)C(=O)O)Cl
+ OpenBabel08191913503D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 3.0540 -0.0230 -0.0100 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3180 -0.0320 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6520 -1.2410 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7130 -1.2050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3650 0.0200 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6150 1.1860 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7290 1.1420 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3213 2.5319 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6420 3.6060 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7401 2.5892 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0960 0.0020 -0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1841 -2.1693 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2760 -2.1148 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2048 3.4747 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C
+ OpenBabel08191913503D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9040 0.0130 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3973 1.4360 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1
+ OpenBabel08191913503D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
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+ -5.6922 -2.9226 -3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8650 -4.1377 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=S1CCOC(=C1C(=O)N)C
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C
+ OpenBabel08191913503D
+
+ 22 22 0 0 1 0 0 0 0 0999 V2000
+ -1.5686 2.0497 -1.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8155 0.9724 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8155 -0.1640 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8993 2.0043 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6655 1.9381 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4588 -0.1155 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8855 -0.1640 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4588 -1.0608 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F
+ OpenBabel08191913503D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ -0.0040 0.9660 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0060 2.0360 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1726 0.5515 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2509 3.0346 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8519 4.1364 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3987 -1.3958 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2924 -3.8184 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1649 -4.9020 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4333 -1.0728 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F
+ OpenBabel08191913503D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 17 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc(NC2CC2)nc(n1)N
+ OpenBabel08191913503D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -2.2920 -0.9690 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1410 -0.3030 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0070 -1.0210 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1880 1.0470 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNC(=O)NC(=O)/C(=N/OC)/C#N
+ OpenBabel08191913503D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M CHG 1 6 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)O.CCCCCCCCCCCCNC(=N)N
+ OpenBabel08191913503D
+
+ 53 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
+ OpenBabel08191913503D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(Cl)cc(c(c1C(=O)O)Cl)O
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 14 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1
+ OpenBabel08191913503D
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
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+ 27 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C
+ OpenBabel08191913503D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
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+ 0.1810 0.8192 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1snc(n1)C(Cl)(Cl)Cl
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9079 -0.0340 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4012 -0.8249 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6688 -0.8249 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1nc(ns1)C(=O)O
+ OpenBabel08191913503D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9028 -0.0162 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3961 0.4813 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1
+ OpenBabel08191913503D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F
+ OpenBabel08191913503D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 17 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)c1c(F)c(F)ccc1C(F)(F)F
+ OpenBabel08191913503D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0705 -0.0037 0.0708 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3355 -0.5664 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9801 -0.5664 -1.0711 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4900 -0.0832 -3.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1073 0.9229 -4.6545 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4253 -0.7960 -4.4948 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9833 0.4006 -2.7370 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5605 0.3868 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0905 -0.0037 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4901 -0.1759 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)c1c(F)c(F)ccc1C(F)(F)F
+ OpenBabel08191913503D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+ -0.3939 -4.0027 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O
+ OpenBabel08191913503D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9361 0.0673 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2070 0.0673 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9420 -0.3555 -1.2381 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4120 -0.3555 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0698 -0.7338 -2.3128 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3848 -1.1278 -3.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0948 -1.5362 -4.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9687 -0.3923 -5.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8222 0.6460 -6.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9483 1.0994 -4.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1720 0.0817 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8295 -0.3455 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8615 -1.2502 1.4482 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4766 0.1578 2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0897 -0.3285 3.5982 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4750 1.0764 2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8480 1.4779 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2072 0.9980 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6478 1.4871 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4956 2.8065 -1.5238 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9271 1.1776 -1.6449 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9061 0.9050 -2.3921 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9670 0.5044 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5998 1.9397 1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0703 2.2115 2.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8484 2.9771 0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4320 -0.6488 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7100 -2.3791 -4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3995 -1.8063 -5.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6075 -1.2334 -4.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3468 0.8610 -7.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8897 0.7510 -6.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3688 1.7182 -4.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8419 1.5840 -4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9486 1.4696 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6511 2.1754 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7085 -0.1333 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0190 0.4395 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6068 3.9214 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 11 18 2 0 0 0 0
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+ 14 16 1 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 19 22 1 0 0 0 0
+ 23 24 1 0 0 0 0
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+ 23 38 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+ 26 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1
+ OpenBabel08191913503D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
+ 1.0290 -0.0805 0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2999 -0.0805 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0349 -0.7342 -1.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5049 -0.7342 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1627 -1.3192 -2.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2427 -1.9507 -3.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0898 -4.1815 -2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2649 -0.0583 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9428 -0.2072 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0127 -1.0880 1.8064 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5716 0.5558 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2074 0.3333 3.6861 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5318 1.4728 2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8853 1.5960 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2619 0.8557 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6792 1.0467 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4735 2.3111 -2.0169 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9696 0.7529 -1.7915 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9596 0.2432 -2.4374 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0599 0.5954 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6927 2.0696 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4961 3.0115 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1918 4.3473 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0598 4.7349 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2776 3.7496 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5817 2.4234 1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5249 -1.1878 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9842 -1.4891 -4.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2947 -1.8503 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7454 -3.1795 -4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0016 -5.5066 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3114 -4.4121 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5694 -3.9047 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2728 -4.8132 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9910 2.0679 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8014 0.1338 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1119 0.4950 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2761 2.7524 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9303 5.0956 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7704 5.7645 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4162 4.0152 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9172 1.6689 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 45 1 0 0 0 0
+ 29 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1CC1
+ OpenBabel08191913503D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+ 0.3803 1.0521 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0158 1.9562 -1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1397 1.0521 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9046 1.8173 -1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9049 0.2866 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0903 0.0419 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1397 1.0521 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6611 2.5740 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3695 2.3524 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6528 -0.4701 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7966 -0.2484 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1CC1
+ OpenBabel08191913503D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0656 0.0706 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5923 1.0744 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0990 0.7906 2.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8643 -0.5009 2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5970 0.8431 2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0656 0.0706 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9490 2.0307 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4777 1.0744 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2278 1.2645 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7485 -1.3069 3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0512 -1.2036 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4586 1.2407 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9374 1.2570 3.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
+ OpenBabel08191913503D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0772 -0.0522 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5706 0.9731 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5705 2.7073 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6348 4.0295 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2237 4.3649 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2534 3.3654 -3.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2877 2.0349 -2.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1196 1.7163 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7801 3.7979 -4.8782 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5705 3.3782 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0605 3.0354 2.9942 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7748 3.1769 5.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9494 0.9731 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7144 1.8024 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7147 0.2744 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4995 3.3782 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7528 0.9645 2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9495 0.9084 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4709 2.5577 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1793 2.3822 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4626 -0.4377 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6064 -0.2748 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C
+ OpenBabel08191913503D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0009 0.0622 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2909 1.1989 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9263 2.2162 0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2291 1.1989 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9093 0.1099 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4293 0.1099 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9360 -0.0789 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4293 -1.4035 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0836 -2.5411 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7312 -3.7914 -1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7207 -3.8749 -2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0836 -2.7493 -3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4422 -1.5043 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2770 -5.4426 -3.4533 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4560 -0.0788 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9460 1.2022 -0.7937 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8206 1.4450 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8273 2.7894 0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9998 3.2974 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4792 2.3545 -1.1906 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4627 0.9823 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9360 -1.0260 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0009 0.0622 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7641 2.0554 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3743 -0.7466 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7860 1.0424 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8567 -2.4551 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2324 -4.6735 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3368 -2.8340 -4.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8127 -0.2117 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.3896 0.7229 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7869 4.3398 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5793 -0.8932 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0060 -1.0260 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5793 -1.9585 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O
+ OpenBabel08191913503D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0703 -0.0135 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3603 0.7590 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9957 1.4504 1.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7364 0.8900 -2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1
+ OpenBabel08191913503D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ -2.4750 -0.0780 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9760 -0.0920 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3930 1.1230 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8466 4.5366 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6425 6.0368 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7290 5.1070 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0585 3.9109 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2260 -1.2480 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8410 -1.0834 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2537 6.9150 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3273 5.3137 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(nc(n1)N)C1CC1
+ OpenBabel08191913503D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -2.5490 -0.9710 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2440 -0.2310 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1600 1.1710 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1480 -0.9940 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1357 4.4064 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6243 -1.5896 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5966 -1.5818 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3568 -0.2693 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0352 1.7850 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3535 5.0037 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0112 4.6516 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1
+ OpenBabel08191913503D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ -2.4750 -0.0780 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9760 -0.0920 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0934 3.9322 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2260 -1.2480 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8328 0.4261 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8211 0.4334 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8410 -1.0834 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1581 3.2483 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5162 5.2755 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3819 6.8469 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5529 7.3769 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1nc(N)nc(c1)C1CC1
+ OpenBabel08191913503D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0649 -0.0631 -0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5916 1.1943 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0982 2.2935 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6766 3.5821 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6737 6.9376 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0649 -0.0631 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4784 1.1943 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8838 3.6393 4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9671 1.9183 3.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1373 5.9382 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9382 7.2659 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0541 6.0530 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7346 6.8428 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7164 7.9057 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(nc(n1)O)C1CC1
+ OpenBabel08191913503D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9399 -0.0311 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4332 -0.4795 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5253 -1.8119 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1811 -2.2191 2.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2549 -1.3725 3.7661 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3724 -0.0249 3.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0261 0.4356 2.2238 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8416 0.8775 4.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2897 -3.6954 3.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0314 -4.3528 3.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5832 0.9565 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9242 1.8518 4.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0738 -3.8009 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6778 -5.0432 5.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0909 -3.6803 5.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0547 -4.0414 3.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3258 -5.2812 3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1nc(Nc2ccccc2)nc(c1)C1CC1
+ OpenBabel08191913503D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9348 0.0758 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4615 -0.8005 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3165 -3.7640 -4.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6841 0.5612 -4.8143 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2000 1.3974 -3.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8408 0.9934 -2.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9348 0.0758 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7335 4.2015 -3.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl
+ OpenBabel08191913503D
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCN(c1c(C)cccc1C)C(=O)CCl
+ OpenBabel08191913503D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCN(c1c(C)cccc1C)C(=O)C(=O)O
+ OpenBabel08191913503D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na]
+ OpenBabel08191913503D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[Na]OS(=O)(=O)CC(=O)Nc1c(C)cccc1C
+ OpenBabel08191913503D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na]
+ OpenBabel08191913503D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 21 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCN(c1c(C)cccc1C(=O)O)C(=O)CO
+ OpenBabel08191913503D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
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+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1cc(ccc1OCC)NC(=O)OC(C)C
+ OpenBabel08191913503D
+
+ 40 40 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C
+ OpenBabel08191913503D
+
+ 56 58 0 0 0 0 0 0 0 0999 V2000
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+ 28 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1ccc(cc1)C(COC(=O)c1cccc(c1)Oc1ccccc1)(C)C
+ OpenBabel08191913503D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC
+ OpenBabel08191913503D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
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+ 24 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/N=C(\c1ccccc1CO)/C(=O)NC
+ OpenBabel08191913503D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]P(=O)=O.[Na+].[Na+]
+ OpenBabel08191913503D
+
+ 6 3 0 0 0 0 0 0 0 0999 V2000
+ 1.0206 0.0829 0.0520 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 1 -1 5 1 6 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1
+ OpenBabel08191913503D
+
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+ 29 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1OC(C2)(C)C
+ OpenBabel08191913503D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 0.7524 1.5765 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0190 1.9986 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0969 1.3062 3.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7033 -3.1139 3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0333 -3.9626 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9727 -3.3004 3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2251 -0.8253 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2409 -2.5630 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9435 -1.8271 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)Oc1cccc2c1OC(C2O)(C)C
+ OpenBabel08191913503D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+]
+ OpenBabel08191913503D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 15 -1 32 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913503D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(=O)[nH]c(=O)[nH]1
+ OpenBabel08191913503D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0647 0.0066 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O
+ OpenBabel08191913503D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
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+ 32 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+]
+ OpenBabel08191913503D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9772 0.0973 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5039 0.1712 -1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2274 -0.8424 -3.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4715 -2.0201 -3.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9375 -2.9908 -7.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6429 -3.5806 -6.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1045 -3.6416 -4.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8578 -3.1028 -4.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2601 -3.1926 -3.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9072 -3.7633 -2.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9786 -2.6390 -2.8516 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -4.8328 -4.2612 -3.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1169 -1.9883 -7.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3637 -2.9573 -8.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6127 -3.9922 -6.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4429 -4.3068 -2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 19 -1 21 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O
+ OpenBabel08191913513D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9815 0.0512 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+]
+ OpenBabel08191913513D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 19 -1 31 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F
+ OpenBabel08191913513D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC
+ OpenBabel08191913513D
+
+ 49 49 0 0 0 0 0 0 0 0999 V2000
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+ 23 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C
+ OpenBabel08191913513D
+
+ 43 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0651 -0.0333 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5584 -1.0390 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC
+ OpenBabel08191913513D
+
+ 52 52 0 0 0 0 0 0 0 0999 V2000
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+ 26 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC
+ OpenBabel08191913513D
+
+ 51 51 0 0 0 0 0 0 0 0999 V2000
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+ 25 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C
+ OpenBabel08191913513D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1nc(NC(=O)N)nc(n1)NC
+ OpenBabel08191913513D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1nc(NC)nc(n1)N
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0012 -0.0799 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2162 0.2036 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6910 4.9725 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O
+ OpenBabel08191913513D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+ 27 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O
+ OpenBabel08191913513D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+ 25 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ 22 39 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+ 26 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccccc1S(=O)(=O)N
+ OpenBabel08191913513D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9038 0.0166 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1938 -0.1588 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8293 -0.3158 2.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3262 -0.1588 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0056 0.5642 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3847 0.2582 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0718 -0.3586 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3423 -0.9970 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9776 -0.8520 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0593 -1.6126 -1.0494 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2736 -3.1278 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5598 -1.0474 -2.3807 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6556 -1.2597 -0.8699 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9038 0.0166 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5307 1.2885 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9073 0.5465 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1417 -0.3588 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8415 -1.6185 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9892 -1.6364 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1731 -1.6884 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 19 1 0 0 0 0
+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1nc(N)nc(n1)N
+ OpenBabel08191913513D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0793 0.0563 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5726 0.9289 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0459 0.4167 -2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4420 0.3175 -2.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1910 -0.1880 -1.6473 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5104 -0.2651 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3135 -0.8027 -1.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0694 0.1721 -3.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2164 0.6564 -3.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8797 0.7354 -3.8235 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7191 1.0715 -5.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7226 -0.9438 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7226 0.4423 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1493 0.0563 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4974 0.9289 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9293 1.9290 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3155 -0.8710 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9272 -1.1467 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7233 1.0162 -5.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0998 1.4444 -5.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCSP(=O)(SCCC)OCC
+ OpenBabel08191913513D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9724 -0.0410 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4658 1.1148 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9724 2.4264 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3691 2.6118 -1.5136 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6158 0.0686 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6158 -0.9643 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0424 -0.0410 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6042 1.1148 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8224 1.0052 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6158 3.2401 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0424 2.4264 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4478 1.0493 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5663 0.0722 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1420 2.4457 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4516 3.1288 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7796 2.2215 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 -1.6414 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7334 -2.3564 -3.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7182 -0.7463 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8671 -2.4844 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1306 -1.4613 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 13 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1
+ OpenBabel08191913513D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0481 0.0456 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3091 0.0456 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6866 1.1740 0.8908 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1587 -2.7318 -2.4517 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5219 2.0691 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1574 1.2329 0.9412 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2819 3.0693 2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8498 3.2340 3.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.9847 4.7687 2.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.4085 4.0472 5.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9761 5.7147 4.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7239 5.4279 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9551 3.4472 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 23 1 0 0 0 0
+ 20 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9428 -0.0809 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4695 0.9223 0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5432 -0.0706 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3059 1.9458 3.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0123 2.4082 3.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0885 1.9956 1.9372 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4586 3.2194 4.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0952 3.7465 4.2901 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6209 3.6004 5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6848 3.1835 5.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1488 2.3572 4.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7948 1.8621 4.2433 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7192 3.6800 6.5223 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1341 4.4823 6.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3453 4.8670 6.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2601 4.8763 7.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7396 5.7001 8.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5862 0.1198 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5862 -1.0374 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0128 -0.0809 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0924 6.6259 8.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5411 5.2030 8.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0536 5.8924 9.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 23 1 0 0 0 0
+ 18 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0015 0.0147 0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2915 1.1722 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9269 2.2081 -0.6885 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2285 1.1722 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9464 0.6609 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1321 -0.0432 2.1002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3347 0.7114 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2276 0.1390 2.1204 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0212 1.2314 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3338 1.7065 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9418 1.6801 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1165 2.2784 -2.7776 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2221 2.3527 -2.7030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5402 1.2828 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1745 0.8414 0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2504 1.8241 -1.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0015 0.0147 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2497 1.8579 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O
+ OpenBabel08191913513D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0231 -0.0490 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5498 -1.1449 -0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8928 -1.2490 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6235 -0.3612 -2.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3862 -2.4221 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9601 -2.7593 -2.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9865 -1.8127 -1.7303 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4760 -3.8777 -3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1450 -4.2696 -3.2259 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6814 -4.6782 -4.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6493 -4.3811 -4.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1837 -3.2562 -3.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8588 -2.9220 -3.8459 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6281 -5.4069 -5.2482 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2702 -5.8924 -4.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5045 -6.1650 -4.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4410 -6.7223 -5.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6665 -0.1379 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6665 0.8657 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0931 -0.0490 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8283 -7.5211 -6.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 17 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
+ OpenBabel08191913513D
+
+ 47 48 0 0 1 0 0 0 0 0999 V2000
+ 2.4309 0.8747 4.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3031 -1.9182 3.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.7287 -0.4345 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7368 0.7695 2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4954 1.6395 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3109 -2.3052 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4980 -3.2729 0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3778 -0.4892 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0972 -0.2199 -2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1948 1.1605 -2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1993 2.1216 -1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2859 -0.6352 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6059 0.4328 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8444 -2.0161 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3280 -2.5770 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3660 -0.9861 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2701 1.4453 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5115 3.1174 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3556 2.5381 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7119 0.2071 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5736 -2.6285 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5736 -2.1835 4.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5735 -0.9427 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 43 1 0 0 0 0
+ 23 44 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br
+ OpenBabel08191913513D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 3.2590 0.5840 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1580 0.2970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7720 -0.0800 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2180 0.8840 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5530 0.5520 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5920 1.6360 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8990 -0.8020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9000 -1.7560 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4310 -1.4120 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2830 -3.2269 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5082 -3.5645 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2362 -4.2589 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1810 -3.8684 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3121 -1.2070 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3694 -0.1857 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5911 -0.5359 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0015 1.2890 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0581 1.8734 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0811 3.1916 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9911 3.3573 0.4354 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5352 2.2260 0.7144 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5969 2.0195 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7631 2.6737 1.5637 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7080 2.4896 2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5488 1.6174 3.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3582 0.9531 3.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3579 1.1725 2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8180 0.3755 2.8874 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9554 4.5912 -1.2699 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0614 1.9169 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4680 2.2212 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4811 2.2634 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5672 1.1956 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4933 -5.2459 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6584 -4.2686 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2568 -2.8012 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5590 -2.1966 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4245 1.3922 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6232 3.0376 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3442 1.4629 4.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2061 0.2778 4.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 27 1 0 0 0 0
+ 26 43 1 0 0 0 0
+ 27 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O
+ OpenBabel08191913513D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 1.0014 0.0478 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5114 1.3257 0.6243 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3337 2.1957 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1315 3.4484 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4468 1.5350 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3753 2.2728 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4045 1.6714 -2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5501 0.2855 -2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6479 -0.4758 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6149 0.1579 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6675 -0.6517 -0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8252 -2.1120 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0061 -2.8120 0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9678 -2.7847 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3347 -2.5008 -2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4096 -3.2836 -2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6543 -3.9810 -1.2845 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8000 -3.6815 -0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7661 -4.2611 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6300 -5.5936 1.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6362 -6.1158 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7228 -5.3353 3.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8614 -3.9776 3.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9007 -3.4334 2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0851 -1.7226 1.8209 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4119 -3.3551 -4.0429 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7872 -1.9885 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3834 2.5054 -3.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2462 3.7675 -3.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4513 1.8745 -3.8779 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6448 -0.0792 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0714 0.0478 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7579 1.6087 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2765 3.3372 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3648 -0.1898 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0993 -0.2003 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8704 -1.8015 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5718 -7.1783 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6821 -5.7850 4.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9376 -3.3513 4.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7331 -2.2445 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7258 -2.3876 -2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0008 -2.3981 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0953 2.4232 -4.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 29 2 0 0 0 0
+ 28 30 1 0 0 0 0
+ 30 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl
+ OpenBabel08191913513D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0690 0.0453 -0.0565 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0290 0.0453 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8019 1.0968 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0339 0.7281 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1021 -0.5751 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8316 -1.0467 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3722 -1.4101 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7692 -3.0810 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.6904 -2.9603 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4270 -2.0522 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2486 -1.2814 0.9898 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3451 -1.9353 2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0809 -0.9683 3.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4951 -2.7082 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7452 -3.6051 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8689 -3.7318 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0136 -4.4426 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8402 -4.3302 1.9717 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2750 -5.3506 -0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1897 1.6365 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0596 1.5945 -1.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1338 2.4772 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9634 3.6545 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2099 3.5316 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3476 2.5409 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3712 2.3492 2.4705 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5249 -2.0717 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0538 -0.6264 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0054 0.0271 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1654 -1.2327 3.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8860 -1.0184 3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1985 -2.6224 2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0728 -4.4181 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1095 -5.9016 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0423 2.2752 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3892 4.5887 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3294 4.2255 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 26 39 1 0 0 0 0
+ 27 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)C1=NN=C([CH]1)Br
+ OpenBabel08191913513D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0097 0.0569 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5197 0.9995 1.0977 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3255 2.1347 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7491 2.9496 1.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6927 2.3340 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1011 1.3896 -1.5920 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2877 2.0572 -2.9064 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9753 3.3279 -2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6133 3.4943 -1.4322 C 0 0 0 0 0 3 0 0 0 0 0 0
+ -1.0314 4.7357 -4.0771 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6530 0.3544 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6530 -0.9266 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0797 0.0569 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7661 0.8658 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3942 3.8528 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1
+ OpenBabel08191913513D
+
+ 27 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0628 0.0529 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3238 0.0529 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8438 0.0529 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5233 1.2713 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8798 1.3323 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5845 2.6790 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6312 0.1380 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9153 -1.1436 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5056 -1.1337 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5938 -2.2880 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9763 -3.3988 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9179 -2.2605 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6360 -0.9812 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9592 0.1622 -0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0478 -0.9934 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9437 0.5446 -0.0821 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7276 -2.1684 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0881 -3.4033 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7059 -3.4980 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9609 2.1815 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2037 2.7642 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1898 2.7581 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8560 3.4628 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9605 -2.0544 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7973 -2.1434 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6751 -4.2979 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2236 -4.4531 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 26 1 0 0 0 0
+ 19 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC=C(CCC=C(C)C)C
+ OpenBabel08191913513D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+ 0.5814 -0.4344 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0880 0.5265 -2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8701 0.0679 -3.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3768 1.0288 -4.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8968 1.0288 -4.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4035 -0.3724 -4.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1856 -0.5934 -5.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6923 -1.9946 -6.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5528 0.5608 -6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2373 -1.4054 -3.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0547 -0.0230 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9380 -1.4207 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4886 -0.4344 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8295 1.5637 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0202 0.7189 -5.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0201 2.0152 -4.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2535 1.7053 -5.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2535 1.3388 -3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1450 -1.1849 -4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3356 -2.3045 -7.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7623 -1.9946 -6.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3356 -2.6710 -5.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6611 0.9925 -7.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0878 1.3024 -6.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1680 0.2001 -7.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7723 -1.6821 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3457 -1.9920 -3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8525 -1.5792 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C
+ OpenBabel08191913513D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0160 -0.0500 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5260 0.3066 1.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3191 1.4956 1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0951 2.3016 2.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4545 1.7510 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2460 2.8729 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3284 3.0895 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3342 4.4983 0.2767 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6505 2.2255 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8493 1.1059 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7487 0.8521 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9045 -0.3271 -0.6319 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2317 -1.2550 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5018 -2.2745 -1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4428 -0.9951 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8028 0.1923 -3.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9395 -0.0474 -3.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2243 -1.3130 -3.7056 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3372 -1.8754 -2.9636 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3313 -3.2939 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2735 -4.2253 -3.5467 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2786 -5.5100 -3.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2869 -5.9089 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3459 -4.9557 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3860 -3.6235 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4723 -2.3585 -0.0563 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9663 1.2646 -4.8802 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2005 0.1303 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6593 0.6645 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6593 -1.0240 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0860 -0.0500 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7724 -0.2711 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0073 3.5771 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4998 2.4042 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0917 -0.5015 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2935 1.1280 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2762 -6.2595 -3.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2477 -6.9477 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3606 -5.2373 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1800 -0.2657 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1791 0.6391 -3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4895 -0.6692 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 1 31 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 32 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 22 37 1 0 0 0 0
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+ 23 38 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 39 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 28 40 1 0 0 0 0
+ 28 41 1 0 0 0 0
+ 28 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C
+ OpenBabel08191913513D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0162 -0.0773 -0.0614 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7962 -0.0773 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4894 -1.2993 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8729 -1.3223 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6160 -2.6483 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5847 -0.1146 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8741 1.1137 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4659 1.1033 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5854 2.3223 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9642 3.4311 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9707 2.2980 -0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6641 1.0738 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9934 -0.1050 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1841 1.0722 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9876 0.5263 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2577 0.7701 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1885 1.4205 0.5371 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9562 1.5965 0.8601 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4885 2.2836 2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6688 3.6385 2.2669 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1055 4.2556 3.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3495 3.6058 4.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1262 2.2490 4.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7063 1.5694 2.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4526 -0.1802 2.7612 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8963 0.2430 -1.5297 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7221 3.5615 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9433 -2.2194 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2353 -2.7186 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2254 -2.7070 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9103 -3.4526 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9239 2.0259 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6817 0.0085 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2657 5.3055 3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9056 4.1373 4.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5138 1.7289 4.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4721 4.1266 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4696 4.1252 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7715 3.3524 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 8 2 0 0 0 0
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+ 27 37 1 0 0 0 0
+ 27 38 1 0 0 0 0
+ 27 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C
+ OpenBabel08191913513D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9790 -0.0789 -0.0578 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7590 -0.0789 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4523 -1.3009 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8358 -1.3240 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5788 -2.6499 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5475 -0.1162 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8369 1.1121 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4287 1.1016 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5482 2.3207 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9270 3.4294 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9336 2.2964 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6269 1.0721 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9563 -0.1066 -0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1469 1.0706 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9182 0.5332 -0.9787 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3165 0.7828 -0.5419 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.2264 1.4465 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9284 1.6148 0.8983 C 0 0 0 0 0 3 0 0 0 0 0 0
+ 12.7381 2.0801 1.6732 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6849 3.5599 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9061 -2.2210 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1982 -2.7202 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1883 -2.7086 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8732 -3.4542 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8868 2.0242 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7212 1.1450 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4350 4.1250 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4324 4.1235 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7343 3.3508 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 20 27 1 0 0 0 0
+ 20 28 1 0 0 0 0
+ 20 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1
+ OpenBabel08191913513D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0879 0.0025 0.0477 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8679 0.0025 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5473 1.2208 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9038 1.2818 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6085 2.6285 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6553 0.0875 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9394 -1.1941 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5297 -1.1842 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6179 -2.3385 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0003 -3.4493 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9420 -2.3110 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6600 -1.0317 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9833 0.1117 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0718 -1.0439 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9678 0.4941 0.0226 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7517 -2.2189 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1122 -3.4538 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7300 -3.5485 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9849 2.1310 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2277 2.7137 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2138 2.7076 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8801 3.4123 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9846 -2.1049 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8214 -2.1939 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6992 -4.3484 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2476 -4.5036 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 17 25 1 0 0 0 0
+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC
+ OpenBabel08191913513D
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 1.0698 -0.0601 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5631 -2.6634 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9069 -2.6634 1.2380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4936 -2.8158 2.8903 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9069 -4.3230 3.5845 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0618 -5.2209 2.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3618 -6.3092 3.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2812 -4.8723 1.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0976 -5.7396 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0883 -5.3044 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7760 -6.1974 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4926 -7.9786 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8052 -7.0887 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1487 -7.6612 1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2210 -9.1079 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9717 -9.3605 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5411 -9.3174 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0955 -9.8438 2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -4.6839 4.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3969 -1.4046 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8902 -0.2346 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6298 -0.2346 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1364 -0.1029 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7131 -0.1528 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7131 0.8562 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1398 -0.0601 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5069 -1.2301 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7131 -3.3554 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8994 -3.9324 5.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3260 -4.7560 5.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8192 -5.6260 5.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4669 -1.4046 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2469 0.6817 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2469 -0.3272 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9864 0.5891 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9864 -1.1508 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7798 0.8134 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2064 -0.1029 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7798 -0.9266 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cn[nH]c(=O)c1Cl
+ OpenBabel08191913513D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9684 0.0761 -0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2334 0.9218 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9271 1.5972 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6158 2.2389 -1.6181 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2198 2.2636 -2.8797 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0680 1.6094 -3.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6749 0.9216 -2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1617 0.0580 -2.7838 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4584 -0.5107 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9884 0.0761 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2739 1.6019 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7713 2.7715 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1ncc(c(c1=O)Cl)N
+ OpenBabel08191913513D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0647 0.0618 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5747 -0.9936 0.9429 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9475 -2.2881 0.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6838 -3.2806 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0637 -3.0726 2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3381 -1.8027 2.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0831 -0.7400 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4442 0.4397 2.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1722 -1.5335 4.5416 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2011 -4.2059 3.5236 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7081 1.0121 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7081 -0.1203 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1347 0.0618 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9795 -4.2752 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0930 -5.1460 3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6789 -4.0523 4.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 15 1 0 0 0 0
+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2
+ OpenBabel08191913513D
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0175 -3.2549 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1238 -3.8805 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3201 -3.6573 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3244 -3.6465 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2640 -1.7808 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2363 -5.4212 -0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0433 -6.1448 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2146 -7.1384 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1506 -5.7089 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9663 -4.6454 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9694 -4.2474 -2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3810 -6.3900 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6074 -7.5525 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5593 -8.1533 -2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7051 -8.8183 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1132 -1.5749 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0306 -4.1266 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8170 -3.4155 -3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4394 -7.3350 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8108 -8.4399 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7313 -7.7008 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2315 -6.5990 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5143 -8.6338 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0739 -8.2386 -3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5735 -9.8523 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7500 -8.3378 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 59 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2
+ OpenBabel08191913513D
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0175 -3.2549 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5285 -3.2776 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3201 -3.6573 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2640 -1.7808 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0433 -6.1448 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2146 -7.1384 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1506 -5.7089 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9663 -4.6454 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9694 -4.2474 -2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1703 -4.9226 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3810 -6.3900 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6074 -7.5525 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6225 -5.0943 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6367 1.6772 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 1.6322 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7598 -3.3976 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1150 -5.9390 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0306 -4.1266 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8170 -3.4155 -3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4394 -7.3350 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8108 -8.4399 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7313 -7.7008 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3474 -6.2163 -2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1180 -8.1364 -3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3907 -7.0437 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8343 -7.0313 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1078 -5.0089 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6674 -4.6137 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
+ OpenBabel08191913513D
+
+ 58 60 0 0 0 0 0 0 0 0999 V2000
+ 1.0481 -0.0512 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3190 -0.0512 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2158 -1.2753 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8997 -1.6105 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5607 -0.3874 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2404 0.8906 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2123 1.1682 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8809 1.9771 -1.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8425 1.7876 -2.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1657 0.4906 -3.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5246 -0.5812 -2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8741 -1.9931 -3.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2189 0.2639 -4.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8083 1.2564 -4.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5555 -1.1034 -4.8160 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2
+ OpenBabel08191913513D
+
+ 60 62 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC[N+](C)(C)C.[Cl-]
+ OpenBabel08191913513D
+
+ 21 19 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 4 1 8 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N
+ OpenBabel08191913513D
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 31 32 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccccc1C(F)(F)F
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ -4.9640 -1.3376 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6638 -0.6915 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)c1ccccc1C(F)(F)F
+ OpenBabel08191913513D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0643 -0.0502 0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3293 1.1635 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9416 1.1635 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0893 2.4185 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6997 3.1732 1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2839 4.4611 1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3554 4.8219 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7291 3.9985 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1178 2.7825 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6236 1.8454 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5273 2.4443 -2.1858 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5543 -0.8924 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0843 -0.0502 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0188 2.8148 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8256 5.1937 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9019 5.7108 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5087 4.3056 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9980 0.0993 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4913 -0.9376 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8674 -3.8464 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3608 -4.1847 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8408 -4.1847 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1427 -5.3707 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2401 -5.3841 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9002 -4.1740 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2377 -2.9572 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1384 -2.9915 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0805 -1.5120 1.2475 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2588 -4.1711 1.1810 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9844 -6.6518 1.2396 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9746 -7.9539 2.4588 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0940 -9.0353 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4320 -8.3774 0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8787 -7.1474 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1721 -6.4909 -0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3786 -8.9770 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8953 -10.1374 -0.8326 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5454 -9.1814 0.2068 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5801 -10.3903 2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2741 -5.0606 -1.3067 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6413 -0.1389 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5787 -0.9376 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9374 -3.8464 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7174 -5.1528 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7174 -3.4549 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7728 -2.0309 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5178 -8.3156 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7454 -11.0512 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0674 -10.2751 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2696 -10.7985 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 39 1 0 0 0 0
+ 25 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ -1.2721 1.3147 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7788 0.6024 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2721 -0.8307 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0771 -1.0934 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5501 -2.3928 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3699 -3.4188 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7342 -3.1992 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1609 -1.8905 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8670 -1.4953 -1.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0793 -4.7009 -1.3498 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2833 -2.2070 -0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6309 -2.9148 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1232 -3.8797 -3.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8655 0.4707 1.4230 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9579 0.0850 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6288 2.3235 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8488 0.6024 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4221 1.1098 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4263 -4.0121 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2618 -4.5479 -4.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -1.5540 0.3360 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2630 0.8390 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7630 -1.8960 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8290 -1.0150 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2150 -1.5047 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0342 -2.5233 1.2364 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5947 -2.6188 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2277 -1.2948 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0397 -0.5895 -1.9439 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5607 -1.7181 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9432 -2.9109 -2.0312 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5784 -1.1309 -0.9610 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8345 -3.3484 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0749 1.8919 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9504 -2.9494 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2493 -1.1113 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6211 -4.3930 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1233 -2.9593 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6319 -3.2067 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ -1.1885 -0.8388 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6952 0.5441 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1885 1.5611 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4874 2.8838 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2336 3.8521 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6723 3.4540 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3219 2.1394 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6067 1.2072 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2312 -0.4900 -1.1242 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4205 4.3934 -2.5461 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5529 5.2647 -0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9308 6.4077 1.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8138 7.8175 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5424 7.3759 -0.4791 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4203 6.0685 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0726 5.6134 -1.8689 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3678 8.7480 -0.3444 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7542 9.3076 -1.6861 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7815 9.2097 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7652 0.5441 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3385 0.8015 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9230 3.1675 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9310 7.7628 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7868 9.6000 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C
+ OpenBabel08191913513D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ -7.4664 0.0546 -0.0912 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 29 1 0 0 0 0
+ 23 30 1 0 0 0 0
+ 23 31 1 0 0 0 0
+ 23 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl
+ OpenBabel08191913513D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9372 -0.0531 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2272 0.4960 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8626 0.9875 2.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2928 0.4960 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7995 1.2866 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2928 0.6467 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8125 1.3961 -2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5119 0.8098 -3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7078 -0.5486 -3.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1542 -1.3462 -2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4556 -0.7181 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0536 -1.6248 -0.2246 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4205 -1.1385 -5.0206 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0016 1.6116 -4.8195 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6252 1.6959 -5.9610 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1961 2.3379 -6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3202 2.6288 -6.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1561 2.1696 -4.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0077 2.2602 -3.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5056 3.3319 -6.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7039 4.4398 -5.9307 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8862 -1.1791 0.9416 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9372 -0.0531 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6495 0.9465 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8695 1.2866 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4428 2.2935 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6694 2.4489 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2600 -2.4049 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0024 2.5680 -7.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3527 3.5884 -7.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C
+ OpenBabel08191913513D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0622 -0.0743 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3522 0.2362 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9876 0.5141 2.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1678 0.2362 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7711 1.4508 -0.0336 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2610 1.0865 -1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3016 1.4508 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2011 3.0053 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6745 -1.1456 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1678 -2.1655 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5181 -1.8297 2.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2183 -2.7882 3.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5888 -4.0917 3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2766 -4.4671 2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5404 -3.4831 1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3815 -3.8490 0.0906 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2977 -5.0455 4.5773 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4753 -2.4278 5.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0911 -1.3650 6.4692 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2507 -1.5511 7.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0730 -2.4039 6.8826 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6927 -2.8728 5.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4229 -3.6790 4.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3538 -2.8182 7.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1126 -1.7462 7.6831 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1297 -3.4360 8.6294 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4580 -0.9155 8.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0622 -0.0743 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5245 0.4909 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5345 3.6763 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7445 -1.1456 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3178 -1.4003 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2406 -0.8109 3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5893 -5.4784 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8560 -3.4851 6.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4615 0.1499 8.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6646 -1.2099 9.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3938 -1.2389 9.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 27 36 1 0 0 0 0
+ 27 37 1 0 0 0 0
+ 27 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(n1c(C)n[nH]c1=O)F
+ OpenBabel08191913513D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0543 -0.0732 -0.0411 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3843 -0.0732 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8743 -1.0230 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4330 -0.7606 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8829 0.6183 -2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5548 -1.8583 -2.8740 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0287 -2.8654 -2.1354 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6084 -2.2986 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0570 -2.8986 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8276 1.1473 -0.3286 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7410 -0.3639 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0403 1.2771 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6111 0.9997 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3142 0.5487 -3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9626 -3.8491 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl
+ OpenBabel08191913513D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0533 -0.0843 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5800 -0.9492 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0866 -0.4648 -2.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0385 1.1946 -3.0305 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6237 0.8637 -4.6286 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8323 -0.4804 -4.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2661 -1.0773 -5.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5690 -1.1840 -3.4627 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7880 -2.6355 -3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0348 -3.2469 -4.2949 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0697 -2.9036 -3.6179 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8415 1.8071 -5.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1869 4.6204 -6.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4359 5.3341 -7.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3675 3.3698 -7.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3759 2.4191 -8.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1537 1.6334 -6.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1938 0.6737 -6.9796 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7529 4.4029 -9.3138 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0533 -0.0843 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9366 -1.9420 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4900 -0.9492 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5222 -2.9846 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3661 2.9392 -4.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6453 5.5057 -5.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8013 2.2922 -8.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 29 1 0 0 0 0
+ 20 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C
+ OpenBabel08191913513D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0610 -0.0280 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5877 -1.2454 0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9307 -2.4836 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2058 -2.7854 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4637 -3.9334 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4056 -4.7677 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1134 -4.5209 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0999 -3.3592 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7002 -2.9319 0.3065 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6426 -5.8976 -2.1296 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8263 -4.2547 -1.5695 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4149 -4.8137 -1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6354 -4.7086 -3.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2999 -4.4278 -2.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5305 -4.3304 -3.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2168 -4.8938 -4.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1719 -3.9895 -4.5413 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7363 -6.1147 -4.4364 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9012 -5.1207 -1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7044 0.7941 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7044 0.0673 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1310 -0.0280 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0102 -2.1215 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6844 -5.2040 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4537 -4.7739 -5.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4068 -4.3077 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0489 -6.0156 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2941 -5.2548 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 27 1 0 0 0 0
+ 20 28 1 0 0 0 0
+ 20 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 1.0778 -0.0139 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3678 0.5413 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0032 1.0382 -2.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1522 0.5413 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8503 0.9110 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2330 0.8964 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8932 0.4999 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2307 0.1553 -2.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8546 0.1694 -2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9124 -0.2741 -3.7040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2517 0.4767 -1.1522 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9773 1.2921 1.1914 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0609 2.8725 2.0145 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2094 2.4646 3.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4859 1.1570 2.9942 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8690 0.5343 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1035 -0.6827 1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4344 0.4198 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9949 0.4130 5.0968 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6250 1.0104 3.7918 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7713 3.3529 4.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3983 4.5645 4.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7130 2.8291 5.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3149 1.2145 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7658 -0.1102 -3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5205 -0.5866 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0827 3.4135 5.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cccc(c1)NC(=O)N(C)C
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4457 2.4838 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9157 2.4853 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5500 3.5866 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6519 1.2131 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9182 -0.0606 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1218 1.2147 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4767 0.0099 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0374 0.0899 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2977 0.6760 2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC
+ OpenBabel08191913513D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
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+ 22 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC
+ OpenBabel08191913513D
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC
+ OpenBabel08191913513D
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O
+ OpenBabel08191913513D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC(C1CCCS(=O)C1)CC(=O)O
+ OpenBabel08191913513D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
+ OpenBabel08191913513D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C
+ OpenBabel08191913513D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1[nH]c(=O)c(cc1Cl)Cl
+ OpenBabel08191913513D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)Nc1nc2c([nH]1)cc(cc2)O
+ OpenBabel08191913513D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
+ OpenBabel08191913513D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
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+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(cc1)C(C)(C)C)O
+ OpenBabel08191913513D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0638 0.0624 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1nc[nH]c2c1cccc2
+ OpenBabel08191913513D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -1.7210 -1.9610 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3210 -0.7730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2270 0.2410 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8520 1.5170 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5220 1.8890 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4710 0.9010 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0940 -0.4420 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6032 2.2785 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2649 2.8759 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
+ OpenBabel08191913513D
+
+ 58 60 0 0 0 0 0 0 0 0999 V2000
+ -2.4810 0.6320 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN=C=S
+ OpenBabel08191913513D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 0.9258 0.0540 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4358 1.3915 -0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7536 2.4319 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1450 3.7128 1.2484 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5691 -0.6616 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5691 -0.2039 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C
+ OpenBabel08191913513D
+
+ 47 48 0 0 1 0 0 0 0 0999 V2000
+ -5.5700 -3.5707 2.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4419 -2.3910 3.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6123 -1.2238 2.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6476 -3.7079 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2371 -1.8317 5.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5552 -3.5462 5.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2323 -3.0481 4.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1071 -3.6876 3.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2557 2.1095 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6823 1.2564 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2557 1.2962 3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1ccc(c[nH]1)C(F)(F)F
+ OpenBabel08191913513D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 2.1760 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9260 0.0650 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1530 1.2540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2040 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8940 -0.0500 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1330 -1.1820 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2170 -1.1080 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4126 -0.1141 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8246 -0.7600 -1.0955 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8337 -0.7585 1.0763 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9085 1.1200 -0.0113 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6414 2.2060 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7677 2.1005 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6100 -2.1398 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ncn[nH]1
+ OpenBabel08191913513D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ -2.0560 -0.1220 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7030 -0.0070 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F
+ OpenBabel08191913513D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+ 15 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cccc2c1OC(O2)(F)F
+ OpenBabel08191913513D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)C(c1cccc2c1OC(O2)(F)F)O
+ OpenBabel08191913513D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O
+ OpenBabel08191913513D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O
+ OpenBabel08191913513D
+
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+ 21 46 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 24 1 0 0 0 0
+ 25 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClOCl.[Cu+2]
+ OpenBabel08191913513D
+
+ 4 2 0 0 0 0 0 0 0 0999 V2000
+ 1.0842 -0.0531 -0.0097 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7642 -0.0531 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3242 0.8957 -1.2781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0920 -0.0384 0.0078 Cu 0 2 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+M CHG 1 4 2
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
+ OpenBabel08191913513D
+
+ 21 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0931 0.0303 -0.0203 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.8031 0.0303 -0.0203 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0547 0.0244 0.0801 Cu 0 2 0 0 0 0 0 0 0 0 0 0
+ 0.9918 -0.0961 0.0264 Cu 0 2 0 0 0 0 0 0 0 0 0 0
+ 1.0604 0.0372 -0.0705 Cu 0 2 0 0 0 0 0 0 0 0 0 0
+ 0.9968 0.0972 0.0232 Cu 0 2 0 0 0 0 0 0 0 0 0 0
+ 1.0887 -0.0462 -0.0030 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.9282 0.0505 0.0479 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.9905 -0.0536 -0.0839 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.9401 0.0331 -0.0729 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.0433 -0.0632 0.0643 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0887 -0.0462 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9585 0.0392 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9282 0.0505 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9905 -0.0536 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9401 0.0331 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0433 -0.0632 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 2 0 0 0 0
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+M CHG 8 1 -1 5 -1 6 2 7 2 8 2 9 2 10 -1 11 -1
+M CHG 4 12 -1 13 -1 14 -1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[Cu].[Cu].O
+ OpenBabel08191913513D
+
+ 5 2 0 0 0 0 0 0 0 0999 V2000
+ 0.9708 0.0721 -0.0628 Cu 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9732 -0.0080 0.0960 Cu 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9087 0.0166 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5753 -0.2720 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9087 0.0166 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O
+ OpenBabel08191913513D
+
+ 21 14 0 0 0 0 0 0 0 0999 V2000
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+ 0.5900 0.7263 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9233 -0.0286 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9437 -0.0153 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6385 0.4106 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 1 -1 5 -1 6 2
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2]
+ OpenBabel08191913513D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.6480 2.0100 -0.0210 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.3420 0.7760 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6140 -2.0130 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4270 -1.0280 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0550 0.3430 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9620 1.3620 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4270 -1.0280 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0550 0.3430 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9620 1.3620 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2440 1.0760 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7170 -0.2540 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8260 -1.2870 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9531 1.8771 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7685 -0.4505 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1808 -2.2964 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9531 1.8771 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 1 -1 12 -1 23 2
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-]
+ OpenBabel08191913513D
+
+ 17 10 0 0 0 0 0 0 0 0999 V2000
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+M CHG 8 1 -1 5 -1 6 -1 10 -1 11 2 12 2 13 2 14 -1
+M CHG 1 15 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl[Cu]Cl
+ OpenBabel08191913513D
+
+ 3 2 0 0 0 0 0 0 0 0999 V2000
+ 0.9540 -0.0752 -0.0472 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
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+ 30 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
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+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4036 2.4279 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8234 2.4107 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4940 1.8212 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8794 1.7848 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6083 2.3518 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8652 2.9338 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4912 2.9848 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5537 3.5002 -2.1331 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9916 2.4114 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4971 -2.5071 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1672 -3.2122 1.0868 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1998 -3.2037 -1.0848 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8019 -2.2500 0.0291 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4767 0.0099 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9524 1.3958 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4029 1.3151 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9634 3.4505 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4900 2.8951 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5121 1.9717 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 17 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)Nc1cccc(c1)C(F)(F)F
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9300 0.0635 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4400 1.3883 -0.4397 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4052 1.5240 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8288 2.6693 -1.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7603 0.3349 -2.4228 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2703 -0.9899 -2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1800 -1.8423 -3.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2858 -3.1932 -2.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3201 -3.5958 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0719 -2.6848 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3199 -1.3774 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2356 -3.1246 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1545 -4.0835 1.1117 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9245 -3.5880 1.4979 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6200 -2.0872 1.7796 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5733 -0.6753 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5733 -0.1620 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0000 0.0635 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6864 2.2134 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3467 0.4291 -3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4255 -1.5095 -3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3419 -3.9406 -3.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6377 -4.5819 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5552 -0.6651 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
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+ 12 14 1 0 0 0 0
+ 12 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]P(=O)(OC)O
+ OpenBabel08191913513D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0187 0.0907 -0.0378 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7487 0.0907 -0.0378 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7487 -1.4029 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7487 1.3201 -1.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4100 1.6564 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4787 0.0907 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9055 0.7883 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9056 2.0176 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4100 2.4168 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8121 -0.6096 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 7 1 0 0 0 0
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+ 5 9 1 0 0 0 0
+ 6 10 1 0 0 0 0
+M CHG 1 1 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 44 47 0 0 0 0 0 0 0 0999 V2000
+ 0.9163 -0.0533 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4097 -0.3263 -1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0713 -1.7912 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0212 -1.7181 -2.7627 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7469 -0.3661 -2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8369 0.5185 -1.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1114 -0.5501 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7614 0.7593 -1.8020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0783 1.6312 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6712 2.6861 -2.1797 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6887 2.4359 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1443 1.2927 -0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9632 0.2805 -3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2277 0.7353 -4.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3965 1.4602 -5.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3051 1.7543 -6.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0384 1.3001 -5.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8948 0.5504 -4.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4830 2.5168 -7.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3674 2.8164 -8.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6239 1.7875 -8.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0485 4.4549 -9.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0393 4.1392 -8.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1783 3.7746 -10.8998 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5597 -0.8148 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5597 0.9005 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9863 -0.0533 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2322 -0.0972 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7285 -2.4912 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5948 -2.1132 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7165 -1.1782 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9935 -1.0048 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8974 1.5113 -3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0944 3.0834 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0729 0.5232 -3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3728 1.7956 -5.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1896 1.5261 -6.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8925 0.7681 -8.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0451 1.3029 -10.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2964 5.4733 -9.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6244 4.9233 -8.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 29 1 0 0 0 0
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+ 25 43 1 0 0 0 0
+ 26 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O
+ OpenBabel08191913513D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8266 0.0112 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5319 1.2435 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3267 2.1415 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0199 3.3462 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9091 3.6634 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0772 2.7671 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4263 1.5427 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1771 3.1808 -2.2058 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6829 4.9714 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5203 5.7861 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6304 1.9063 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8698 4.0280 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6058 0.8463 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0966 6.1435 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ncn[nH]1
+ OpenBabel08191913513D
+
+ 8 8 0 0 0 0 0 0 0 0999 V2000
+ 0.6950 -0.9090 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1410 0.3440 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0130 1.0860 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1030 0.3970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6450 -0.8930 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3066 -1.7869 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0284 2.1559 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2383 -1.7227 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 8 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1
+ OpenBabel08191913513D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8266 0.0112 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5319 1.2435 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3267 2.1415 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0199 3.3462 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9091 3.6634 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0772 2.7671 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6829 4.9714 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5203 5.7861 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6512 5.3049 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6976 4.2746 -1.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0333 4.4895 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6071 3.2621 -1.1554 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6455 2.3813 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5105 2.9830 -1.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6304 1.9063 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8698 4.0280 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6058 0.8463 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1221 5.3369 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1004 6.2578 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5329 5.4352 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7809 1.3200 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 33 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O
+ OpenBabel08191913513D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8266 0.0112 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5319 1.2435 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3267 2.1415 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0199 3.3462 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9091 3.6634 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8460 6.0529 1.3329 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4389 4.9171 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6789 5.3150 2.9991 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6445 6.6195 2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3347 7.0579 1.9900 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4848 5.0228 1.3134 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6304 1.9063 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8698 4.0280 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6058 0.8463 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3101 5.0327 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2523 7.0579 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1034 6.0984 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6704 3.9115 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1216 7.2313 3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8987 4.9655 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 19 20 2 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 35 1 0 0 0 0
+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)CSP(=O)(OC)OC
+ OpenBabel08191913513D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0513 -0.0672 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5613 0.3530 -1.2673 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2838 -0.5518 -2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7074 -0.1884 -3.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6510 -1.9219 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8573 -2.8781 -1.2192 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9173 -3.1045 -3.0412 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6060 -3.5191 -3.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3787 -1.4383 -2.9798 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8355 -0.8395 -1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7823 -3.2893 -4.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7183 -2.2304 -4.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6947 -1.0527 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6947 0.6124 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1213 -0.0672 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8077 1.2725 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1860 -1.8076 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2662 -2.4354 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7684 -0.9134 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2080 -1.3449 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1209 0.1911 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1999 -1.2943 -4.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4069 -2.2542 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2533 -2.3446 -5.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 7 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F
+ OpenBabel08191913513D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9424 0.0392 0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2133 0.0392 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9483 0.9476 0.9637 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4183 0.9476 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0537 1.7329 1.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1783 0.0083 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8981 -0.2239 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9309 0.5204 -1.8875 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5429 -1.1672 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5223 -1.9418 -1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8340 -1.7820 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1668 -0.8110 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5053 -0.6255 1.8765 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9483 -0.8691 -0.8202 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2133 -1.7775 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7295 -3.0493 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1774 -3.9165 -2.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8657 -5.5387 -3.0649 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0804 -3.4947 -3.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5057 -2.2334 -3.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1267 -1.4049 -2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6357 -0.1546 -2.3117 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9113 -1.7204 -4.3547 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5144 -4.3601 -4.4114 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4383 1.5778 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2924 -1.2962 -3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0448 -2.6728 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5752 -2.3970 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9683 -0.8691 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5651 -3.3661 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 5 2 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 23 1 0 0 0 0
+ 21 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1c(N)cc(c(c1Cl)F)Cl
+ OpenBabel08191913513D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9837 0.0952 -0.0258 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3137 0.0952 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0122 1.2860 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2779 2.5594 -0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3360 1.2938 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0356 0.1715 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4023 -1.0563 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0157 -1.1015 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1564 -2.6603 -0.0366 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1127 -2.1806 -0.0169 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8141 0.2437 -0.0121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7884 3.4425 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2579 2.5600 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8525 2.2309 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 4 12 1 0 0 0 0
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+ 5 14 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9173 0.0057 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1823 0.3740 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0886 0.3740 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9173 0.7423 -2.4932 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3873 0.7423 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0859 1.7919 -3.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4096 1.7987 -3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2688 3.1688 -3.8030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1092 0.8122 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4759 -0.2699 -1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0894 -0.3125 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4473 -1.3417 -1.3828 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4267 -1.5926 -1.2266 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4381 0.8626 -2.5445 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4073 -0.2499 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9373 0.0057 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4073 0.9979 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5514 2.6090 -3.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+]
+ OpenBabel08191913513D
+
+ 27 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0400 0.0810 0.0429 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4600 0.0810 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0955 1.1479 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2200 -1.1950 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8528 -2.2726 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3584 -2.5418 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9163 -3.1049 -1.0257 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2345 -3.9136 -1.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5177 -3.8447 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4742 -3.6680 -2.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8649 -1.6474 -1.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9572 -0.0381 -0.0820 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.2720 -1.0055 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3878 -3.1708 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1113 -1.9433 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0999 -3.3003 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8234 -1.6436 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5663 -3.6971 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5052 -4.0987 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4878 -2.8339 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1816 -4.4007 -3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3749 -2.5036 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8621 -1.8280 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6172 -0.9800 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6172 0.6008 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6172 0.2650 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9772 -0.0381 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 4 13 1 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+M CHG 2 1 -1 12 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)NC(C(=O)O)CCP(=O)(O)C
+ OpenBabel08191913513D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9523 0.0811 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4456 -0.7297 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2850 -0.1789 2.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8008 -2.1509 1.3383 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6459 -2.7880 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9126 -3.3192 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1827 -4.5598 0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7941 -2.4292 1.6379 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8859 -3.9372 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3808 -3.4060 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0613 -2.1760 -2.2557 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4761 -3.1262 -3.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9961 -1.0245 -1.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5034 -0.9460 -3.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5956 1.0868 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5957 -0.3540 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0223 0.0811 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4608 -2.6949 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9044 -2.0688 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6274 -2.7787 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5011 -4.4009 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6274 -4.6563 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9158 -4.2149 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9959 -2.9422 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4276 -1.4363 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2711 -0.3014 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8574 -1.4523 -4.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3598 -0.3650 -3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCP(=O)(O)C
+ OpenBabel08191913513D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9371 0.0678 0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2271 -1.0771 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8626 -2.1017 -0.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2929 -1.0771 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7995 -0.8631 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1895 0.7431 1.6361 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2790 0.7254 2.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3593 0.0353 1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5795 2.3493 2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9371 0.0678 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6495 -0.2885 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6495 -2.0162 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8695 -0.8631 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4429 -1.6517 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3435 -0.9286 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3609 3.0775 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2763 2.2403 3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2552 2.6692 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 11 1 0 0 0 0
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+ 8 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CP(=O)(O)C
+ OpenBabel08191913513D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0017 -0.0661 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2917 -0.2770 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9272 -0.4658 2.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2283 -0.2770 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8383 1.3430 0.5429 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8112 1.8846 1.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4411 1.4997 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4483 2.9630 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0017 -0.0661 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5850 -1.0512 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5849 -0.4500 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1423 0.6953 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8300 3.5251 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6442 3.5015 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2274 2.8097 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl
+ OpenBabel08191913513D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0027 0.0375 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5293 1.2933 0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0581 2.3743 2.5907 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5622 3.6188 4.5667 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9575 3.7514 4.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7951 4.3823 4.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9361 -1.8268 2.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6460 -0.1330 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2662 4.0332 5.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0003 -2.3244 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8959 -1.8341 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 42 1 0 0 0 0
+ 27 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C
+ OpenBabel08191913513D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 0.3102 1.2874 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2098 1.2874 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3343 2.3700 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0174 3.7359 -1.7494 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8295 1.6883 -0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4271 0.6740 0.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0850 0.4448 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4821 -0.8969 1.9372 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9848 -0.6868 3.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0000 -2.2355 1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4183 -0.1666 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6231 -0.0118 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0242 0.4441 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0383 -0.6515 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9139 -0.9042 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0461 0.0886 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5728 -1.1587 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1276 -3.1484 -0.4906 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9437 -5.1730 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5586 -5.7102 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5082 -7.3864 0.3266 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9837 -8.6137 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2654 -7.1290 1.8648 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5276 -5.7942 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1678 -5.0428 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4250 -3.5456 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9848 -2.9628 1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0397 -2.7981 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3278 -5.0313 3.2577 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6893 -4.6493 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5654 -5.9870 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2108 -9.0207 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7738 -9.3283 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5848 -8.3853 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2089 -1.8131 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3061 -1.8438 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2871 -1.8438 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5330 -2.1854 2.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2916 0.3407 1.3320 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6150 -1.7931 1.3193 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5984 -1.7931 3.4911 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4222 2.1501 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4847 -0.7922 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1
+ OpenBabel08191913513D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0785 -0.0510 -0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3685 -1.1791 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1515 -1.1791 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6582 -1.0160 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7510 0.2329 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1683 0.3822 2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5038 -0.7254 3.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4334 -2.0187 2.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0090 -2.1201 1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8505 -3.6844 0.9119 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0521 -0.4976 5.1217 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6582 -0.0276 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1682 -0.1853 -2.7550 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7977 0.8107 -3.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4311 0.2054 -4.7517 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5897 -1.0793 -4.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0316 -1.3112 -3.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0785 -0.0510 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5082 -2.1044 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4935 1.0956 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2352 1.3588 3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6925 -2.8811 3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7282 -0.0276 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3015 0.8978 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7951 1.8606 -3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3833 -1.8261 -5.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)Cn1cncn1
+ OpenBabel08191913513D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9333 0.0594 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2233 1.2778 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8587 2.3682 0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2967 1.2778 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7867 0.7541 -1.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6911 -0.5397 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1369 -0.5755 -2.7424 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4676 0.6427 -3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2556 1.4335 -2.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9333 0.0594 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6534 0.6595 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6534 2.2773 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3361 -1.3645 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8561 0.9385 -4.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4989 -2.2095 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3061 -1.8438 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5774 -0.3991 -1.2139 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6534 0.5913 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3507 1.7529 -1.2264 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5330 -2.1854 2.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3047 -1.4731 2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3013 -3.2611 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2317 -2.3806 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7512 -2.1013 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5905 0.4790 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4222 2.1501 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2127 -2.3806 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4847 -0.7922 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4971 1.5879 3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 23 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 21 1 0 0 0 0
+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 2.1130 0.0270 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3760 -0.0400 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2980 -1.2470 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6690 -1.2360 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3320 -0.0230 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6890 1.1460 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3440 1.1300 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4053 2.4523 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0375 3.2018 -1.2471 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5851 4.5282 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9031 5.1763 -2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8484 5.1248 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1179 5.0754 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6909 4.4398 0.8743 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1375 5.4732 2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3801 5.9584 2.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3589 6.0310 1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1015 5.6193 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3651 5.7454 -0.5592 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4497 -2.5399 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2100 -2.6223 1.0573 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2207 -2.5744 -1.1141 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6016 -3.5640 -0.0576 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2399 -2.1718 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4009 -0.0216 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1470 3.0245 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4588 2.2652 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2142 2.8015 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6257 5.4043 3.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5810 6.2820 3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3263 6.4075 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)c1c(Cl)cccc1Cl
+ OpenBabel08191913513D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0070 0.0115 -0.0991 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2720 1.1967 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9989 1.1967 -0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0320 2.4221 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1248 2.3882 -1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7741 0.8603 -2.4013 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7547 3.5346 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2778 4.7574 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2038 4.8404 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5879 3.6915 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7914 3.8341 0.3853 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4970 -0.8108 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0270 0.0115 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6076 3.4720 -2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7536 5.6519 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8393 5.7971 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ncc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0592 0.0761 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3492 1.2998 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9847 2.3949 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1708 1.2998 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8200 2.0456 -1.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1543 2.0416 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8822 1.2631 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2159 0.5047 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8338 0.5380 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9193 -0.3874 1.9352 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4010 1.2482 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8648 2.4774 -0.0135 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7938 0.8221 -1.4178 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8734 0.4322 0.7173 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0592 0.0761 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6808 2.6642 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7550 -0.1013 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)c1c(Cl)ccc(c1Cl)O
+ OpenBabel08191913513D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9857 -0.0509 -0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2507 -0.2953 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0202 -0.2953 1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0107 -0.5480 2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0908 0.2463 2.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5171 1.5809 1.7604 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8059 0.0064 3.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4557 -1.0483 4.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3429 -1.8572 4.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6555 -1.5853 3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7173 -2.5631 2.8811 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9595 -2.8674 5.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4757 0.1187 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0057 -0.0509 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6435 0.6277 4.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0229 -1.2380 5.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4618 -3.0582 6.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 12 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F
+ OpenBabel08191913513D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9298 -0.0696 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3265 -1.7407 -0.3610 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2040 -1.7407 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9298 -2.2768 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4088 -1.3573 -2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7728 -1.8411 -4.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6537 -3.1876 -4.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1761 -4.0685 -3.5408 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8196 -3.6081 -2.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2733 -4.5900 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1615 -5.8207 -1.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1121 -4.1323 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2957 -0.8958 -5.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5257 -1.2603 -5.5880 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4984 -0.9447 -6.3003 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3206 0.3448 -4.7582 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5732 0.2474 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5732 0.6014 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9998 -0.0696 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4924 -0.3173 -2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9597 -3.5487 -5.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4715 -4.7783 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 22 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F
+ OpenBabel08191913513D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0781 0.0519 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3681 -0.8332 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0035 -1.6253 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1519 -0.8332 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8314 -2.0400 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2104 -1.9268 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8975 -0.8002 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1680 0.3553 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8033 0.3238 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8850 1.8733 -0.6611 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0993 2.7396 -1.9045 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3855 2.6231 0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7812 1.5314 -0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4174 -0.7887 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8710 -1.3654 -2.1428 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8602 -1.4580 0.0271 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8509 0.4674 -0.9778 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0781 0.0519 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3565 -2.9731 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7330 -2.8160 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6672 1.2978 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2885 2.3874 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F
+ OpenBabel08191913513D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ -2.2110 -0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8550 -0.0360 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2170 1.1230 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1000 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8660 0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2360 -1.1960 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1480 -1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0247 -2.8145 0.0013 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6406 -3.6113 -1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6406 -3.6092 1.2516 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8099 -2.5158 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3834 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7895 0.7803 -1.0859 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7895 0.7803 1.0859 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8991 -1.0974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6975 -0.9307 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5811 2.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8065 -2.1012 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0784 -1.9587 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0784 -1.9602 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3281 -3.4519 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 12 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C
+ OpenBabel08191913513D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9459 -0.0117 0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2168 -0.0117 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1041 -1.2587 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9682 -1.2359 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8539 -0.1154 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 1.1778 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1197 2.0621 -2.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1051 1.2367 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2381 2.4827 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2908 3.3530 0.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3082 2.6880 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4556 3.7909 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6303 3.9487 -3.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3464 3.0023 -3.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5120 1.9009 -2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3015 1.7770 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0748 0.4068 -0.4295 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5678 0.8513 -2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8508 1.4598 -2.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1121 2.0368 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0742 0.9536 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8726 0.3837 -0.5572 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3189 1.4940 0.6227 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9981 0.0352 -0.8359 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4003 3.2029 -4.8776 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5301 3.2310 -6.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5615 1.8181 -4.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6917 -1.2724 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7453 4.8041 -3.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3710 0.4165 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5412 0.0888 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3688 2.7756 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0789 2.4952 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0166 0.9006 -5.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1699 1.7985 -4.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1846 1.9367 -5.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C
+ OpenBabel08191913513D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+ 0.3152 -0.8645 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9507 -1.6520 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2048 -0.8645 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9205 -0.8788 2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3058 -0.8519 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9991 -0.7971 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2999 -0.7913 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9167 -0.8503 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0543 -0.8597 -1.7433 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0414 -0.7213 -1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9047 -1.8424 -1.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1388 -3.0371 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1364 -3.0458 -2.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3279 -1.9957 -2.6902 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4191 -4.1647 -2.7537 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7853 -2.9845 -3.9611 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8080 -0.7334 0.9337 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3634 -1.9821 1.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2756 0.5148 1.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4070 -0.6692 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0252 0.0153 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3967 -0.9107 3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8454 -0.8734 3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6185 0.1789 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3358 -0.7274 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6168 -3.0864 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7893 -3.8819 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0187 0.2038 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0800 -1.5419 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4763 -0.6316 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 29 1 0 0 0 0
+ 21 30 1 0 0 0 0
+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O
+ OpenBabel08191913513D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
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+ -1.4404 0.9059 -3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9847 2.0913 -1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9468 1.0081 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8707 0.0898 -0.9720 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2414 2.8301 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8892 0.9551 -5.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0425 1.8530 -4.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O
+ OpenBabel08191913513D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+ -1.9835 1.0169 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5988 0.6136 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1112 5.2364 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6436 0.5936 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4538 0.5691 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0317 0.8330 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C
+ OpenBabel08191913513D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ 3.7069 1.2166 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8035 -6.7896 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F
+ OpenBabel08191913513D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ -2.1310 -0.0460 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6720 -0.0750 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3300 0.7080 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1440 -4.7186 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0387 -5.4594 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0722 -5.0210 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5127 -1.0445 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1716 -2.1926 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4785 -3.5334 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8423 -4.9622 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1001 -6.4432 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0272 -5.5014 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6171 -3.5992 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9525 -0.7144 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1504 -2.7766 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4243 1.0908 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 25 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1nc(c(c1)C(=O)O)C(F)F
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ -2.1310 -0.0460 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6720 -0.0750 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0260 1.0960 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.7080 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4220 -0.6860 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1330 -1.1670 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6969 -1.5114 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8269 -0.9322 -0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5168 1.6565 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4282 2.4241 -1.1586 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5158 2.4221 1.0115 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5433 0.5316 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4032 0.3961 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5127 -1.0445 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1716 -2.1926 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -3.4726 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4243 1.0908 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(C1=C(C=N[N]1)C(=O)O)F
+ OpenBabel08191913513D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0004 -0.0487 0.0873 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3304 -0.0487 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8371 1.3784 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1047 2.4646 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0165 3.6140 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1945 3.0878 -0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0876 1.7495 -0.3621 N 0 0 0 0 0 2 0 0 0 0 0 0
+ 0.6324 2.5249 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0581 3.6499 0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1015 1.3243 0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7737 -0.5741 1.2259 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6870 -0.6306 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7705 4.6539 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0701 1.3640 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 7 1 0 0 0 0
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+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O
+ OpenBabel08191913513D
+
+ 58 61 0 0 1 0 0 0 0 0999 V2000
+ 1.5592 -1.7405 -4.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0575 -2.0066 -3.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1064 -0.7427 -2.2613 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.4482 -0.2678 -2.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5407 0.8995 -1.3775 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.9060 1.2820 -1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5951 1.5989 -2.4401 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6957 1.0294 -2.8492 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1054 1.6027 -3.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2807 2.5591 -4.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3017 2.5892 -3.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3967 3.4710 -5.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2075 5.1835 -3.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7617 2.0398 -1.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.3210 1.6405 -2.1791 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.1152 -0.1226 -3.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7244 4.6495 -6.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1194 5.6892 -4.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3925 5.2950 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7044 5.0004 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2497 2.4650 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7956 5.7937 -4.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4604 1.8625 -5.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1875 2.2845 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1579 1.5027 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6095 0.4838 -3.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4991 -0.2855 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0870 2.8222 -3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4365 2.9544 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 38 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC
+ OpenBabel08191913513D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9208 -0.0096 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4475 1.2893 -0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7906 2.3958 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0847 2.4052 0.8909 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4224 3.4752 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6240 4.4643 1.9783 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3610 4.3577 1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1029 3.3458 0.8076 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5793 5.4773 1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8327 3.5778 1.9978 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7844 2.5247 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0036 2.6134 1.9628 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3258 1.3691 0.8311 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7280 2.6845 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1946 3.9805 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4184 4.9462 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1095 4.2488 2.1962 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6075 2.6670 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1201 1.3970 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1623 1.4672 2.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3648 0.1321 1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3150 -1.0544 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5642 -0.7108 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5642 -0.2870 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9908 -0.0096 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9273 5.9208 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4126 5.0966 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0704 6.2149 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1509 4.3797 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9861 0.6384 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0614 4.1971 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6042 5.9975 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3289 -1.1289 3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3190 -1.0250 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1908 -1.9034 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 25 37 1 0 0 0 0
+ 25 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(C)nc(n1)N
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9024 0.0091 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4290 0.3854 1.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7721 -0.3908 2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0330 -0.8272 2.6093 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3622 -1.4139 3.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7681 -1.8985 4.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4285 -1.5663 4.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1670 -1.1317 4.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1610 -0.5443 3.3662 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7697 -1.2850 5.5038 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5457 0.7057 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5457 -0.9711 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9724 0.0091 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1851 -1.3935 4.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7563 -2.9525 4.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3624 -1.6940 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5218 -1.7288 6.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7226 -0.9565 5.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 10 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1sccc1S(=O)(=O)N
+ OpenBabel08191913513D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0396 0.0310 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3296 -0.4785 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9651 -0.9344 -2.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1904 -0.4785 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1606 -1.8116 -1.5320 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5983 -0.9324 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3357 0.3210 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9651 0.5861 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2849 2.1596 -0.0533 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7670 3.2911 -0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7564 2.4215 1.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4733 2.0872 -0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0396 0.0310 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5847 -1.3259 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0952 1.0275 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7875 1.9126 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8566 2.9739 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 2 0 0 0 0
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+ 9 12 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O
+ OpenBabel08191913513D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0521 -0.0583 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5788 -0.7178 -1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9218 -0.2217 -2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2036 0.1178 -2.6810 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4181 0.7529 -3.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5154 1.0652 -4.7458 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2761 0.6201 -4.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0697 -0.0386 -3.3772 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7807 0.8599 -5.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8666 0.8471 -3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1624 -0.0786 -5.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5759 1.4321 -5.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2788 -0.0753 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1985 2.3208 -2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6716 2.5943 -4.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7595 -3.7667 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 24 1 0 0 0 0
+ 24 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)Nc1nc(C)nc(n1)C(=O)C
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9390 0.0108 0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2040 0.8581 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0669 0.8581 -0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4090 1.7053 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0794 -0.7344 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3339 2.7993 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1044 4.1096 -1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4290 -0.5771 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7542 -0.7715 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3798 -1.5407 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7357 5.4975 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7447 5.4895 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0567 6.2397 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NS(=O)(=O)c2c1scc2
+ OpenBabel08191913513D
+
+ 14 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9265 0.0077 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1974 0.0077 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4913 -0.6257 0.0759 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1445 2.6015 0.0689 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3889 3.0003 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2161 1.8725 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8917 -2.1948 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7194 4.0180 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2860 1.8751 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O
+ OpenBabel08191913513D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0610 -0.0017 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5543 0.2356 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9494 -1.6356 -5.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6051 -3.7253 -4.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1sccc1S(=O)(=O)N
+ OpenBabel08191913513D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ -0.0777 -6.1773 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1241 -5.7216 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9947 -1.2169 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0372 -0.4180 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ 0.1333 -0.1852 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7406 -1.4048 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3117 -2.6826 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2420 -3.6672 0.7070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3672 -3.1128 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4150 -1.4005 0.4694 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4819 0.6883 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7072 -2.9191 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1COCN(C1=N)Cc1cnc(s1)Cl
+ OpenBabel08191913513D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9863 -0.0686 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5190 3.9112 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3314 2.7479 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0126 1.4746 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3736 3.8258 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 26 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F
+ OpenBabel08191913513D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9257 0.0612 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4524 1.2976 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7954 2.5135 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0843 2.6691 0.5350 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5404 3.8428 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7305 4.9148 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3863 4.8235 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0996 3.5954 0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3922 3.7865 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7120 5.0285 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6606 5.6641 0.8468 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3624 5.7508 0.1965 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7821 5.7146 -1.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3619 4.9475 1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3353 7.4187 0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0858 8.0028 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1021 8.7306 2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2505 8.9103 3.0858 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9876 9.2517 2.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1763 9.0922 2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2666 8.3756 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8829 7.8208 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8330 7.1297 -0.5359 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2121 6.0520 1.6883 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5691 -0.7397 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5691 -0.0696 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9957 0.0612 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5668 3.9204 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1866 7.9799 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0294 9.8157 3.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0583 9.5231 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2112 8.2501 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 31 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 32 1 0 0 0 0
+ 22 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F
+ OpenBabel08191913513D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 2.3480 0.8830 -0.0060 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1700 0.2170 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2080 -1.1620 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0070 -1.8490 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1980 -1.1680 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1750 0.2130 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 0.9660 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0067 2.4359 0.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5325 3.3132 0.0136 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6231 4.1821 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6072 4.2037 -1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9060 2.1346 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7703 0.8166 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9821 0.2635 -0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9118 1.3408 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1807 2.4671 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2779 1.0524 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1686 2.0400 -0.0528 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6915 -0.2344 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8091 -1.2679 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4748 -1.0583 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5766 -2.1581 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3540 0.8760 0.0090 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1408 -1.6860 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0096 -2.9189 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1263 -1.6995 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8757 2.9475 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7404 -0.4447 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9310 -3.0932 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1n[nH]c(n1)S(=O)(=O)N
+ OpenBabel08191913513D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9093 -0.0402 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1993 -0.5982 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8347 -1.0977 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3207 -0.5982 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0257 -0.2562 2.1353 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3090 -0.4082 1.6837 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3057 -0.8299 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0465 -0.9503 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7757 -1.1789 -0.5850 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5959 -2.2836 0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6258 0.0884 -0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2842 -1.7052 -2.1910 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9093 -0.0402 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1471 -0.2266 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7177 -2.5498 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1126 -1.9019 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 12 1 0 0 0 0
+ 12 15 1 0 0 0 0
+ 12 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NS(=O)(=O)c1ncn[nH]1
+ OpenBabel08191913513D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0468 -0.0724 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4602 1.3454 -0.9127 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9703 1.3126 -2.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0703 1.3454 -0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0635 2.8422 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8122 2.9535 1.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8101 4.2790 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1293 5.0070 0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6546 4.0629 -0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7068 -0.9160 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0668 -0.0724 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3253 4.7037 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0732 4.2602 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cccc2c1OC(C2O)(C)C
+ OpenBabel08191913513D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9922 0.0716 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2822 0.7754 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6365 0.6966 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0206 1.5329 -3.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9690 2.3723 -2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3292 2.4423 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6357 1.5900 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3109 1.9191 1.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5240 3.2027 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2715 3.2594 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7784 4.5699 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3687 4.5327 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9497 2.7778 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 0.0716 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3919 0.0134 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2410 1.4962 -4.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4659 3.0014 -3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1925 3.0239 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9198 4.6974 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0879 5.2289 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5265 4.3916 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3826 4.9140 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1769 1.8760 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0498 2.6088 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6262 3.5494 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1
+ OpenBabel08191913513D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7080 0.7600 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4989 -2.2095 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9267 -3.2055 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9571 -4.4108 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5405 -4.3810 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3991 -2.9575 -1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5300 -1.1236 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4694 -0.1220 -0.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3985 0.6361 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7877 1.3735 -2.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0234 1.0498 -2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4271 0.1581 -1.6354 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1681 -2.9777 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2450 -5.2989 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6457 -4.9363 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2887 -4.8203 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3228 -0.6532 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5071 -1.5588 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4413 0.6497 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6112 1.4635 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O
+ OpenBabel08191913513D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9250 0.0100 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4870 0.0150 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2180 -1.1910 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5910 -1.2060 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3470 -0.0150 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6060 1.1960 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2330 1.2040 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4594 2.4432 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8778 2.4623 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4521 3.0571 -1.2041 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7906 3.0551 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5780 2.5091 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9400 1.9095 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5683 1.8769 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7048 1.2754 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0512 0.6249 2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3838 -0.6957 3.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0440 -1.1332 4.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1844 -0.5222 5.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8434 0.7570 4.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2463 1.3002 3.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7664 2.6867 3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9960 3.3380 4.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1789 3.2541 2.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3176 -2.1158 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4141 -0.0236 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1317 2.1279 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2894 3.5399 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0701 1.4142 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8550 -1.3277 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5162 -2.0209 4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7768 -1.0024 6.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2543 1.3435 5.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8632 4.1663 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 25 1 0 0 0 0
+ 25 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C
+ OpenBabel08191913513D
+
+ 40 40 0 0 1 0 0 0 0 0999 V2000
+ 3.0866 1.3539 4.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1992 0.3385 4.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(N1C(=O)SCN(C1=O)c1ccccc1)C
+ OpenBabel08191913513D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C
+ OpenBabel08191913513D
+
+ 43 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(NC(=O)Nc1ccccc1)C
+ OpenBabel08191913513D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ -1.9840 1.5072 3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0911 1.4501 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0574 -0.4859 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7296 -2.4457 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1152 -3.0126 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4040 -1.3112 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2873 -1.1503 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2873 -0.8050 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2873 0.5057 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C
+ OpenBabel08191913513D
+
+ 43 43 0 0 0 0 0 0 0 0999 V2000
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+ -2.2476 1.1622 -3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2476 -1.7217 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1987 -0.2651 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6743 -1.4949 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7084 -4.6880 -6.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4737 1.0273 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4737 0.5161 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4737 -0.6753 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl
+ OpenBabel08191913513D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0552 0.0790 -0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5819 -0.6224 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4881 -0.6224 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0953 3.9065 -4.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCS(=O)C(CC(CC(=O)O)CC(=O)O)C
+ OpenBabel08191913513D
+
+ 34 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0356 0.0925 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 33 1 0 0 0 0
+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C
+ OpenBabel08191913513D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0089 0.0969 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5022 -1.2793 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1056 -2.5107 0.7590 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5954 -2.1662 2.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9156 -2.5107 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4222 -2.8529 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4222 -2.1610 -3.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4222 -1.1345 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6522 0.3378 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5678 -1.2793 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2722 -3.2387 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1nn(c(c1)C(=O)N)c1ncccc1Cl
+ OpenBabel08191913513D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0184 -0.0685 0.0705 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9784 -0.0685 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7513 0.9830 0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9833 0.6143 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0515 -0.6890 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3216 -1.5239 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4572 -0.9533 0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2364 -2.9915 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1391 1.5227 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2870 2.3913 1.0819 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3364 3.2153 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2940 3.1689 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1387 2.2818 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0304 1.4553 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7591 0.3128 -2.2595 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4743 -2.1856 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3250 -3.4494 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0887 -3.5518 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4407 3.9393 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1450 3.8166 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8612 2.2302 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O
+ OpenBabel08191913513D
+
+ 36 37 0 0 1 0 0 0 0 0999 V2000
+ 0.9790 2.4917 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4724 1.4456 0.4797 C 0 0 2 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
+ OpenBabel08191913513D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+ -1.5320 -3.4965 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl
+ OpenBabel08191913513D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
+ OpenBabel08191913513D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
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+ 23 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC
+ OpenBabel08191913513D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+ -4.8291 3.4201 5.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5460 4.8243 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C
+ OpenBabel08191913513D
+
+ 51 51 0 0 0 0 0 0 0 0999 V2000
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+ 23 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C
+ OpenBabel08191913513D
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)C(N)C
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl
+ OpenBabel08191913513D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl
+ OpenBabel08191913513D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1noc(c1)NC(=O)c1c(OC)cccc1OC
+ OpenBabel08191913513D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cccc(c1C(=O)N)OC
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9372 0.0555 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5805 -0.4064 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2162 -0.1562 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3077 0.0078 -5.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7845 -0.3965 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7693 0.8406 -3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1
+ OpenBabel08191913513D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+ 17 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]S(=O)(=O)[O-].[Fe+2]
+ OpenBabel08191913513D
+
+ 6 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9376 0.0582 -0.0522 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6476 0.0582 -0.0522 S 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 1 -1 5 -1 6 2
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O
+ OpenBabel08191913513D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C
+ OpenBabel08191913513D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0396 0.0825 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F
+ OpenBabel08191913513D
+
+ 50 53 0 0 1 0 0 0 0 0999 V2000
+ -2.1310 -0.0460 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6720 -0.0750 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1151 -5.3288 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F
+ OpenBabel08191913513D
+
+ 50 53 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1OC(C)OC(OC(O1)C)C
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
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+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+ 24 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N(C)C)Nc1ccc(cc1)C(C)C
+ OpenBabel08191913513D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
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+ 4.7805 2.0505 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1192 -5.7546 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0857 -7.2660 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl
+ OpenBabel08191913513D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0558 -0.0601 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3458 0.0662 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1742 0.0662 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8728 0.9903 1.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1965 0.9962 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0557 2.2007 2.9118 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8961 0.1290 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2628 -0.8237 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8763 -0.8624 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0169 -2.0768 -0.5661 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0481 -1.7840 -0.3535 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6747 0.1900 1.2492 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0558 -0.0601 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0672 -1.7496 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5738 -2.4847 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913513D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+ -1.1637 -0.1085 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1630 -0.5284 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCN(C(=O)SCc1ccccc1)CCC
+ OpenBabel08191913513D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 17 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C
+ OpenBabel08191913513D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+ -0.0385 5.3701 -8.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9242 4.5277 -3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC
+ OpenBabel08191913513D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 1.0185 -0.0767 0.0615 C 0 0 0 0 0 3 0 0 0 0 0 0
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+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C
+ OpenBabel08191913513D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C
+ OpenBabel08191913513D
+
+ 50 50 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 20 1 22 -1 23 1 25 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[N+]1(C)CCCCC1.[Cl-]
+ OpenBabel08191913513D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 2 1 9 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CC[N+](CC1)(C)C.[Cl-]
+ OpenBabel08191913513D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+ -1.0619 -2.3447 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 5 1 10 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)O/N=C(/C(=O)N(C)C)\SC
+ OpenBabel08191913513D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+ -4.9563 -4.4014 -5.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3231 -3.4014 -6.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9256 -5.8766 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4989 -6.3783 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4989 -6.3837 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(=O)C#N)C
+ OpenBabel08191913513D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C
+ OpenBabel08191913513D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 26 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)ON=C(SC)C
+ OpenBabel08191913513D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+ -0.0941 2.8449 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6885 1.9554 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5220 4.5593 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0953 5.3332 2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7285 5.8258 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C
+ OpenBabel08191913513D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
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+ 25 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2]
+ OpenBabel08191913513D
+
+ 53 52 0 0 0 0 0 0 0 0999 V2000
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+M CHG 3 15 -1 30 -1 31 2
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I
+ OpenBabel08191913513D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0027 0.0059 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCn1c(OCCC)nc2c(c1=O)cccc2
+ OpenBabel08191913513D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)nc(n1)Nc1ccccc1
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)nc(n1)N
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0259 -0.0802 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2957 -0.5075 -3.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0020 -4.6178 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0628 -0.1703 -5.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 22 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)Oc1cc(C)c(c(c1)C)SC
+ OpenBabel08191913513D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0579 0.0010 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2772 -1.9726 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4229 -1.5985 4.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5216 -1.0721 3.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5726 -0.7453 4.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2943 -3.6160 6.2198 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7255 -5.2788 6.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3855 -3.6291 3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7113 -5.0309 6.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6743 -5.6571 4.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9528 -5.4384 4.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6736 -0.0782 3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4939 -1.2440 4.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4994 -0.5764 6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5442 0.1925 4.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7160 -5.8921 5.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7376 -5.2231 7.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3868 -5.7043 7.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C
+ OpenBabel08191913513D
+
+107109 0 0 0 0 0 0 0 0999 V2000
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+ 51107 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nnc(c(=O)n1N)c1ccccc1
+ OpenBabel08191913513D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
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+ -2.7882 -3.8777 6.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4808 -2.7188 4.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1
+ OpenBabel08191913513D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ 0.6923 -0.9562 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5605 -1.8636 -2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9530 3.5906 -6.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3799 2.1870 -4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 4 1 5 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
+ OpenBabel08191913513D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0190 0.0559 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C
+ OpenBabel08191913513D
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
+ 0.9281 0.0207 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3758 0.0207 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1173 -1.2599 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5436 1.1531 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2671 1.2273 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O
+ OpenBabel08191913513D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9350 -0.0421 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3688 -0.0421 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3622 -0.6151 -1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9812 3.9408 -2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3688 0.1462 -2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3688 1.2360 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0016 0.4555 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2455 -0.6158 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2455 0.9634 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2455 -0.2855 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5319 2.4327 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3308 4.7608 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1812 3.3279 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3594 1.0013 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1104 2.2657 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4208 1.1523 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5366 0.8521 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2601 -0.5743 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ -0.8856 -3.9413 2.4948 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8748 -1.8367 4.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5714 -1.2639 3.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0749 -3.2858 5.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0234 -4.1323 4.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0762 -3.3420 4.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4751 -2.8065 2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0568 -3.8224 2.0978 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3963 -2.1149 2.1824 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4464 -2.0136 3.1335 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1050 -4.1349 3.8504 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6051 -5.1483 4.1470 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5494 -4.6009 6.0247 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4517 1.3716 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4150 -3.0134 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4775 -2.0039 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0638 0.3174 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9817 -0.6959 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1544 -1.6485 5.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4128 -2.5247 4.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 28 1 0 0 0 0
+ 26 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9854 -0.0217 -0.0965 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3154 -0.0217 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8221 0.3451 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3487 1.6372 -1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9526 1.8877 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3932 2.5886 -2.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9351 2.8479 -3.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5987 3.7186 -4.3597 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8513 2.3772 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2762 1.6618 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0734 1.4347 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6703 0.5772 0.4927 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1785 2.6243 -2.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8221 0.9947 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6721 -0.9953 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0326 2.9384 -3.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9081 1.2744 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8059 2.2795 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5522 3.1555 -2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C
+ OpenBabel08191913513D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9360 -0.0722 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1077 2.2623 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C
+ OpenBabel08191913513D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ -0.2930 -2.7967 -4.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5843 -0.1121 -9.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C
+ OpenBabel08191913513D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C
+ OpenBabel08191913513D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
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+ 24 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F
+ OpenBabel08191913513D
+
+ 52 54 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C
+ OpenBabel08191913513D
+
+ 54 57 0 0 0 0 0 0 0 0999 V2000
+ -3.0710 -0.0110 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cccc(c1)C(F)(F)F
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F
+ OpenBabel08191913513D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc(cc1)C(=O)O
+ OpenBabel08191913513D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 11 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F
+ OpenBabel08191913513D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ 26 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F
+ OpenBabel08191913513D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nccc(c1S(=O)(=O)O)C(F)(F)F
+ OpenBabel08191913513D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9528 -0.0287 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4794 -0.8758 0.9534 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8225 -2.2537 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1416 -3.1442 1.2100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1881 -4.4451 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4692 -4.8820 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4774 -3.9456 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1289 -2.6013 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3765 -1.3237 0.4042 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9751 -0.4908 -0.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8917 -2.0624 0.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9050 -4.3824 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2705 -3.9438 -0.8177 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7171 -3.8753 1.3067 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9763 -5.7102 0.4114 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5961 0.9670 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5961 -0.3860 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0228 -0.0287 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5711 -5.1718 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6878 -5.9291 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5810 -1.3565 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nccc(c1S(=O)(=O)N)C(F)(F)F
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9284 -0.0014 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4551 0.8017 -1.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7981 2.1784 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1677 3.0555 -1.3522 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1593 4.3569 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4396 4.8075 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4497 3.8841 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1039 2.5390 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3542 1.2774 -0.4719 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9547 0.4955 0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9122 2.0525 -0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8764 4.3353 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2431 3.9481 0.6390 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6894 3.7917 -1.4808 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9451 5.6609 -0.6627 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5718 -1.0029 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5718 0.3951 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9984 -0.0014 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6014 5.0731 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6561 5.8552 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8442 2.6915 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6167 1.3415 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O
+ OpenBabel08191913513D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3252 4.3593 1.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9001 3.1320 1.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2380 3.3473 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4247 4.6390 1.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2880 5.2403 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0824 6.8471 1.1316 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4519 2.6116 2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5042 2.3057 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6240 5.1929 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4231 2.2304 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0007 2.5968 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O
+ OpenBabel08191913513D
+
+ 40 42 0 0 0 0 0 0 0 0999 V2000
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+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3252 4.3593 1.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9908 7.0367 1.1438 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6180 7.6493 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6412 7.6449 2.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3125 7.3639 1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4519 2.6116 2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1658 8.3531 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2237 3.1541 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O
+ OpenBabel08191913513D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4546 2.5138 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8833 4.6453 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8550 3.1666 1.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2012 3.3220 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4218 4.6592 1.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2563 5.2462 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0699 6.5034 1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4519 2.6116 2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9391 2.5473 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3310 5.1214 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2237 3.1541 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O
+ OpenBabel08191913513D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9001 3.1320 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2380 3.3473 1.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4247 4.6390 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2880 5.2403 1.1413 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4519 2.6116 2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1104 3.2407 -1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3997 2.1862 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3785 5.1239 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2237 3.1541 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O
+ OpenBabel08191913513D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC
+ OpenBabel08191913513D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O
+ OpenBabel08191913513D
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+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F
+ OpenBabel08191913513D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1
+ OpenBabel08191913513D
+
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+ 25 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1nnc(c(c1)O)c1ccccc1
+ OpenBabel08191913513D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F
+ OpenBabel08191913513D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F
+ OpenBabel08191913513D
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+ -2.0490 1.9784 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2116 -0.0437 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9537 -2.1382 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5179 -3.0109 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7533 -2.2710 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8151 -4.2464 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4563 -2.7961 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 35 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(CCc1ccccc1S(=O)(=O)N)(F)F
+ OpenBabel08191913513D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0652 -0.0749 0.0117 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3952 -0.0749 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9018 0.3901 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3952 -0.5512 2.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9019 -1.9577 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9904 -2.9995 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5867 -4.2826 2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8336 -4.5338 1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6678 -3.4547 1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1810 -2.1739 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2933 -0.7687 1.6359 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4252 -0.8220 2.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8829 -0.8328 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3954 0.7326 1.8289 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8385 -1.3056 -0.2289 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8385 0.7488 -0.9337 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9718 0.3902 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5452 1.3802 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7519 -0.2238 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3252 -0.5512 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9314 -2.8479 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9856 -5.1066 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1729 -5.5283 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7148 -3.6098 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0025 0.7753 2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0222 1.5245 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 13 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl
+ OpenBabel08191913513D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9509 0.0191 0.0850 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7309 0.0191 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4111 1.0830 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9311 1.0830 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7676 2.0809 -1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4519 2.1617 -3.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3950 2.4836 -4.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5372 1.6954 -3.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7207 3.0888 -3.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9345 5.2254 -2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7125 3.9298 -2.6803 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8990 6.1928 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6991 6.1521 -1.1784 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8260 5.8468 -0.8619 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8761 1.9198 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2878 1.1632 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0112 1.8484 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0288 2.7884 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3063 0.7547 -5.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1158 -0.2297 -3.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3936 5.2244 -6.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3868 6.7738 -4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 27 1 0 0 0 0
+ 25 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1[nH]cc(cc1O)C(F)(F)F
+ OpenBabel08191913513D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ -1.5530 1.3750 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5030 0.6890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7280 1.3030 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9100 0.5960 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9110 -0.7390 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6810 -1.4310 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4850 -0.7390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7220 -1.2960 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2234 -1.5058 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2935 -2.2773 1.0641 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2862 -2.2643 -1.1077 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2388 -0.6468 -0.0153 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7669 2.3219 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8405 1.1242 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6686 -2.5009 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5335 -0.7116 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC
+ OpenBabel08191913513D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0559 0.0590 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5492 0.1274 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2792 -3.2424 -2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4677 -3.7515 -1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5528 -4.4284 -4.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1220 -3.5122 -3.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7236 -6.0589 -5.0149 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8202 -7.4637 -4.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1254 -5.4554 -5.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9935 -6.1523 -6.6136 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0908 -3.2674 -0.6524 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.1448 -3.7587 -0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4938 -2.2674 0.0691 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.6992 -0.8378 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5208 0.1274 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7658 -5.4103 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1733 -4.6863 -5.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0592 -6.5545 -6.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5690 -6.7404 -7.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6910 -2.9245 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7952 -3.4868 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6989 -0.6046 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1256 -1.4532 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8031 -1.1669 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M CHG 4 11 1 13 -1 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl
+ OpenBabel08191913513D
+
+ 50 52 0 0 1 0 0 0 0 0999 V2000
+ 2.6610 5.6000 -1.8499 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6950 5.8907 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8481 6.3258 0.8250 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 6.2013 8.9251 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3675 4.6376 7.9462 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9490 6.8063 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5867 12.0935 3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2937 10.4747 6.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8666 7.9862 4.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0931 2.5412 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9661 4.5441 4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2497 3.3665 4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7931 4.3140 4.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 29 1 0 0 0 0
+ 27 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F
+ OpenBabel08191913513D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9851 -0.0988 0.0029 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7651 -0.0988 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F
+ OpenBabel08191913513D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
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+ 12 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl
+ OpenBabel08191913513D
+
+ 53 55 0 0 0 0 0 0 0 0999 V2000
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+ 28 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(c1cccc(c1)Oc1ccccc1)O
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cccc(c1)Oc1ccccc1
+ OpenBabel08191913513D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(c1cccc(c1)Oc1ccccc1)O
+ OpenBabel08191913513D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=NNC(=O)N(C1)N=Cc1cccnc1
+ OpenBabel08191913513D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
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+ 1.5494 4.9532 0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0268 6.2824 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1446 5.5394 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1585 5.7177 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9715 6.6105 -2.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8450 7.3080 -3.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1405 7.1390 -2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7368 -0.7193 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7368 -0.2041 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1635 0.0203 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5252 2.9912 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2815 2.4749 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1795 2.5538 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6642 7.0194 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2567 4.8573 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0729 5.1680 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7704 6.7540 -3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0494 7.6894 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=NNC(=O)N(C1)N
+ OpenBabel08191913513D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0186 -0.0616 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5119 -0.4895 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5829 -1.8019 -1.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 -2.1612 -3.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2090 -1.2523 -3.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5368 -1.6367 -5.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3057 0.0526 -3.6629 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0356 0.4893 -2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7693 0.9761 -4.6368 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6619 -0.7448 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0886 -0.0616 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2863 -3.1407 -3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8834 1.1188 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8283 0.9632 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0478 1.6753 -4.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9805 0.4799 -5.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1cccnc1
+ OpenBabel08191913513D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0397 0.0797 0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3106 0.0797 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0706 -0.6008 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7204 -1.8657 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5634 -2.4581 2.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6951 -1.7861 2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0239 -0.5671 2.5461 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2127 0.0130 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8456 0.5587 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8343 -2.3606 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3358 -3.4240 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3466 -2.2651 3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4605 0.9890 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C
+ OpenBabel08191913513D
+
+ 53 55 0 0 1 0 0 0 0 0999 V2000
+ 3.9777 -1.1034 1.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9717 0.1642 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0979 0.9897 0.8978 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.6781 -1.0038 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7303 -3.4851 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6938 -3.0574 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1292 -1.8000 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5216 -5.5277 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1258 -6.7701 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0663 -7.1697 2.4262 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3870 -6.3233 3.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5811 -5.1281 -0.6466 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7656 -6.0029 5.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1837 -4.2017 4.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6340 -5.0189 3.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6327 -2.4793 4.4004 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9717 1.9286 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7827 0.8098 2.7985 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7761 2.2261 2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1855 1.0967 0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6203 -7.3862 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1887 -4.6004 2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6671 1.3566 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7858 2.5628 3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4424 2.5305 3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2196 2.4947 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5461 1.6008 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1312 -1.1730 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8219 -1.2623 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4901 -0.8662 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 31 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCOC(=O)NCCC[NH+](C)C.[Cl-]
+ OpenBabel08191913513D
+
+ 35 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9296 0.0312 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4230 0.7919 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9296 2.2241 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4563 2.8513 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3093 2.9694 -2.4518 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5358 4.1687 -2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3637 4.9686 -4.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9348 4.7029 -5.1667 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.7799 5.9022 -5.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7265 4.3573 -6.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6470 0.7919 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4809 3.9752 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6874 4.4202 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4669 6.1990 -3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9788 4.0957 -4.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3938 3.9263 -4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2983 6.7169 -5.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7250 5.7088 -5.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9315 6.1538 -4.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1113 3.4843 -6.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6716 4.1639 -7.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2449 5.1720 -7.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 35 1 0 0 0 0
+M CHG 2 11 1 14 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSc1nnc(c(=O)n1N)C(C)(C)C
+ OpenBabel08191913513D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9328 0.0104 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3295 -0.0909 1.6301 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9328 -1.6168 2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6245 -1.5842 3.4944 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8951 -2.7803 4.1295 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -3.9050 3.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7004 -4.0063 2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2693 -5.0391 1.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4986 -2.7676 1.7954 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3037 -2.6214 0.6446 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7971 -5.1865 4.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3052 -5.3452 4.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1969 -5.1224 5.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2132 -6.3735 3.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5762 0.9125 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5762 -0.8318 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0028 0.0104 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5332 -1.6900 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6543 -3.4471 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7162 -4.5096 5.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5333 -6.2473 5.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7277 -5.3904 3.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1353 -5.0107 5.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4251 -6.0245 6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6080 -4.2868 6.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1516 -6.2618 3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6357 -6.4187 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4413 -7.2756 4.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1[nH]c(=O)[nH]nc1C(C)(C)C
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 2.2930 0.9510 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2630 0.3230 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0270 0.9980 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1920 0.3510 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2610 0.9580 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1190 -1.0030 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0060 -1.7600 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1540 -1.1590 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4184 -1.9900 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5505 -2.9245 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3429 -2.8075 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6262 -1.0689 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0324 2.0077 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9929 -1.4992 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7003 -3.5729 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4405 -3.5095 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6036 -2.3490 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2499 -2.1497 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2330 -3.3925 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4927 -3.4559 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5332 -0.4111 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6793 -0.4934 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(C(=O)O)Cc1ncn[nH]1
+ OpenBabel08191913513D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0614 0.0580 0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5714 -0.6659 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2522 0.4794 3.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9486 -0.6659 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4553 -1.3500 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9625 -0.7718 -1.1088 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0997 -1.7927 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7080 -2.9612 -1.5332 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2904 -2.6578 -0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7214 1.0193 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9281 -1.6743 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8075 0.5922 3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3053 -1.1927 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3053 0.3426 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4981 -1.6584 -2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9086 -3.3303 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
+ OpenBabel08191913513D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9660 -0.0528 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4593 1.2679 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4760 2.2373 -1.6067 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3692 3.2713 -2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7928 3.1219 -3.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7243 4.4780 -1.4604 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0721 5.2660 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6744 6.3507 -0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8484 6.1912 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8794 5.0763 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4657 2.4550 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1294 1.7528 -0.9740 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1997 3.5588 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2691 4.1299 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5576 3.6619 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7763 2.5752 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3835 1.9422 0.2351 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9705 5.4916 2.3743 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6093 -0.1785 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6093 -0.8568 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0360 -0.0528 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6107 1.2679 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8160 1.3936 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6093 3.3397 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0360 2.4100 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6616 6.8828 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7238 4.6970 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4684 0.1652 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3883 1.0790 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2081 3.9468 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3709 4.1337 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl
+ OpenBabel08191913513D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0697 0.0706 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 -0.0144 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5796 -2.4528 -1.3222 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2655 -3.4611 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6891 -4.4614 -1.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6206 -3.3123 -3.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9348 -2.6016 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5834 -1.2083 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2730 -1.9214 -1.3275 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3139 -0.7521 -3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6398 -0.1295 -3.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8633 -0.6020 -2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4499 -0.4574 -1.7269 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5070 -0.0144 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7130 -1.3555 -3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2806 -2.5094 -3.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2070 -4.0119 -3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5721 -1.7577 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4919 -3.4956 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7047 -2.7925 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3339 -0.8234 -3.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4394 0.2874 -4.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl
+ OpenBabel08191913513D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9570 0.0009 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4504 0.2369 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9570 -0.8693 -2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3781 -3.0040 -2.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8018 -4.1262 -2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7332 -2.5428 -4.1429 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2432 -1.2448 -4.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5503 -0.8461 -5.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1712 -1.6833 -1.8357 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1901 -0.0013 -3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5075 0.6779 -3.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3285 -0.1006 -1.8630 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3197 -3.1234 -4.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3719 -0.6357 -3.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4595 -1.9281 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3793 -3.5862 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5921 -3.0754 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6963 -3.4401 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2095 0.0219 -4.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2999 1.2344 -4.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 36 1 0 0 0 0
+ 19 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
+ OpenBabel08191913513D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0454 0.0614 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5554 1.1956 0.8610 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2898 2.2227 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7134 3.2033 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6328 2.1191 -1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4492 3.1113 -1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4638 2.8246 -2.6349 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1444 3.7971 -3.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8861 5.0703 -2.9734 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8845 5.4301 -2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1471 4.4365 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0329 4.7918 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5942 6.8959 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2134 3.4535 -4.1696 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5154 2.0439 -4.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9804 4.5193 -4.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9105 1.3028 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6887 0.1507 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6887 -0.8534 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1154 0.0614 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7089 5.3737 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4359 5.3574 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4128 3.8943 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3189 7.3843 -2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4683 7.3621 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7911 6.9732 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5305 1.8350 -4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3743 1.8550 -5.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8613 1.4158 -3.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4730 5.1153 -4.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3168 5.1353 -5.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7097 4.0833 -5.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5478 0.4432 2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9745 1.3581 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4676 2.1851 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1nc(C)c(c(n1)O)C
+ OpenBabel08191913513D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0610 -0.0594 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5710 1.3128 0.1422 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2741 1.9435 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1281 3.2673 -1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9647 3.8295 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7758 5.2915 -2.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9608 3.1499 -2.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1664 1.8213 -2.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3121 1.2022 -1.4277 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2384 1.0988 -2.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8904 3.8386 -3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7044 -0.4362 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7044 -0.6815 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1310 -0.0594 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8174 1.8272 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8519 5.8951 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1893 5.4257 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5319 5.5830 -3.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3814 0.1373 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3688 4.6668 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3250 4.1897 -4.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6319 3.1441 -3.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1nc(C)c(c(n1)O)C)C
+ OpenBabel08191913513D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0014 0.0705 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5114 -1.2063 0.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3337 -1.2204 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0924 -2.1271 2.8253 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8493 -2.1458 3.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5568 -3.1636 5.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8538 -1.3004 4.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1525 -0.3663 3.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3835 -0.3227 1.9436 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2329 0.5377 3.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6895 -1.3572 5.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8665 -2.4689 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6447 0.8750 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6447 0.1955 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0714 0.0705 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6431 -4.1515 4.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4361 -3.0145 5.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2574 -3.0412 5.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4435 1.2114 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1431 -2.3226 5.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0620 -1.1817 6.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4517 -0.6074 5.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5038 -2.4571 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9305 -2.5820 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4237 -3.2868 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC
+ OpenBabel08191913513D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
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+ 0.5665 0.6314 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1013 3.1255 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9251 2.9546 2.2801 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8052 3.9606 2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6651 5.0975 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5507 5.1823 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2614 6.3522 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9362 3.8525 3.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0996 5.1315 3.2140 P 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8574 6.2178 4.1506 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1487 5.1674 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2618 4.1875 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2630 6.4105 3.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3288 6.9295 4.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7165 0.6003 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7165 -0.9819 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1432 0.0232 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5035 0.6314 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2149 6.0227 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2663 4.3952 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5585 3.2191 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2921 4.2097 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6190 6.1516 5.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3685 7.3073 4.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0483 7.7205 4.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1
+ OpenBabel08191913513D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
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+ 24 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1
+ OpenBabel08191913513D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 24 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 0.3849 0.9448 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7864 0.8843 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8682 0.5971 1.8602 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4006 1.1556 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8542 2.3027 -1.2664 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8434 0.1447 -1.5112 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8341 1.0117 0.4800 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3396 0.8536 -2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7161 1.6418 -2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6503 1.0583 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0453 -0.3881 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC
+ OpenBabel08191913513D
+
+ 61 63 0 0 0 0 0 0 0 0999 V2000
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+ 29 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC
+ OpenBabel08191913513D
+
+ 48 50 0 0 0 0 0 0 0 0999 V2000
+ 0.9079 -0.0001 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O
+ OpenBabel08191913513D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC
+ OpenBabel08191913513D
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1
+ OpenBabel08191913513D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
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+ 23 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)CNC1CCCC1
+ OpenBabel08191913513D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N
+ OpenBabel08191913513D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C
+ OpenBabel08191913513D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
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+ 23 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C
+ OpenBabel08191913513D
+
+ 48 49 0 0 0 0 0 0 0 0999 V2000
+ 0.9454 -0.0289 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ -0.4711 -0.6939 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(C(=O)O)Cn1cncn1
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 0.4574 0.9695 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1176 0.8660 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0199 4.7978 -2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C
+ OpenBabel08191913513D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ 1.0554 -0.0675 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2869 -2.1785 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0962 -3.2506 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1237 -2.3793 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1NS(=O)(=O)O)N(C)C
+ OpenBabel08191913513D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(NC(=O)N)nc(c1)OC
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ -0.0805 -2.4677 -2.1671 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8083 -3.6003 -4.1407 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1828 -3.6187 -3.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6023 -4.0128 -5.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7320 -2.5991 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4333 -3.0370 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0155 -1.4898 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5811 -0.7792 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7342 -1.8571 -3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O
+ OpenBabel08191913513D
+
+ 46 47 0 0 0 0 0 0 0 0999 V2000
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+ 28 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]P([O-])[O-].[K+].[K+].[K+]
+ OpenBabel08191913513D
+
+ 7 3 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3]
+ OpenBabel08191913513D
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+M CHG 7 1 -1 2 1 7 -1 8 1 13 -1 14 1 19 3
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OP(O)O
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1
+ OpenBabel08191913513D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0424 0.0491 -0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3074 1.2690 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9635 1.2690 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3324 3.7504 1.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1376 3.7504 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8308 2.6738 1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0846 1.5441 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8317 4.8284 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9014 3.6626 4.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1589 3.5291 3.0811 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5324 -0.7974 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4455 1.0732 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4943 1.9279 3.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7834 0.8281 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7581 1.8821 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9772 3.7108 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5347 6.4964 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5521 5.6569 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8938 6.6819 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3720 5.7496 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O
+ OpenBabel08191913513D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1
+ OpenBabel08191913513D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O
+ OpenBabel08191913513D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+ 24 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ 20 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1
+ OpenBabel08191913513D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ -3.9694 -2.0928 -0.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8880 -3.3886 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3073 -3.4186 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3690 -4.2838 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9878 -1.8967 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 2 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1
+ OpenBabel08191913513D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
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+ 0.4766 -2.9887 -4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9947 -2.0799 -4.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8736 0.4724 -4.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
+ OpenBabel08191913513D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 44 46 0 0 0 0 0 0 0 0999 V2000
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+ 21 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
+ OpenBabel08191913513D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0858 -0.0032 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2400 -3.5000 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4019 -2.0745 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1734 -1.6035 4.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6405 -2.4435 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6598 -1.1791 3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1N)S(=O)(=O)C
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ -1.8884 0.2174 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2229 -0.7645 1.4742 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7392 -1.5026 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0283 -1.1046 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0598 -0.1399 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[S-]C(=S)NC.[Na+]
+ OpenBabel08191913513D
+
+ 10 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9852 0.0767 0.0624 S 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7952 0.0767 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6052 -0.5970 1.2930 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9930 0.0461 0.0885 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.5502 0.6881 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 6 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC
+ OpenBabel08191913513D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(Oc1cccc2c1cccc2)C
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=CC[C@@H](CC1)C(=C)C
+ OpenBabel08191913513D
+
+ 26 26 0 0 1 0 0 0 0 0999 V2000
+ 2.5150 0.0040 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0070 0.0790 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5270 1.4507 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8591 -0.0883 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5630 -2.1561 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2424 -1.2238 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6230 -0.3038 3.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7253 -0.2560 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3337 -0.2006 3.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)Nc1ccc(cc1)C(C)C
+ OpenBabel08191913513D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0668 -0.0392 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6919 -2.0720 -2.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1334 -1.9892 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2961 -2.9180 2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2067 -0.6971 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1748 -1.2551 6.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2098 -3.2683 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1401 0.7719 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4242 0.0127 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1132 -2.3226 6.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC
+ OpenBabel08191913513D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0527 0.0383 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)N
+ OpenBabel08191913513D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ -2.6319 -4.7689 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccccc1S(=O)(=O)N
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(=O)c1cccnc1S(=O)(=O)N)C
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C
+ OpenBabel08191913513D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N
+ OpenBabel08191913513D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C
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+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C
+ OpenBabel08191913513D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCC(=O)Nc1c(C)cccc1C
+ OpenBabel08191913513D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ 0.5128 -1.2918 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3892 0.2031 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3668 -0.7367 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3486 -1.8609 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3263 -3.0819 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7268 -3.4376 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3572 -1.7602 -4.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5088 -3.2844 -4.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2189 -3.2117 -3.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNc1nc(Cl)nc(n1)NC(C)(C)C
+ OpenBabel08191913513D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9313 0.0574 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4246 1.4650 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9146 2.3711 -0.8239 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0406 3.1017 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1268 3.7216 -1.0951 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9081 4.2845 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2479 5.1886 -1.3078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8394 4.2835 -3.2965 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7269 3.6111 -3.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1933 3.0420 -2.9802 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5432 3.5153 -5.2125 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5269 4.1245 -6.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8402 5.1691 -6.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1313 3.0492 -7.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6265 4.7851 -5.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5746 -0.2738 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5747 -0.6022 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0013 0.0574 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6454 1.4650 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7813 1.7962 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9175 2.4930 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2669 3.0262 -5.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0662 4.7040 -7.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5563 5.6125 -7.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4148 5.9260 -6.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6147 2.3139 -6.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8473 3.4926 -7.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3572 2.5842 -7.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1099 4.0498 -4.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2011 5.5421 -4.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3426 5.2285 -5.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc(nc(n1)O)NC(C)(C)C
+ OpenBabel08191913513D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9502 0.0798 0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2152 -0.7111 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9315 -0.1543 -1.4936 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7105 -0.8530 -2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4207 -2.0987 -2.6409 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2890 -2.7190 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5467 -2.0181 -1.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0149 -4.0569 -2.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9272 -0.2290 -2.8440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2663 1.1547 -2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3275 2.0072 -3.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6176 1.1797 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2043 1.7080 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4402 0.6286 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9702 0.0798 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8358 -4.4998 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5362 -0.7561 -3.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0751 1.6177 -4.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5743 3.0144 -3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3763 1.9896 -4.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5745 0.5797 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8644 2.1869 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3652 0.7902 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1612 1.1080 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2531 1.6904 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4511 2.7152 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNc1nc(O)nc(n1)NC(C)(C)C
+ OpenBabel08191913513D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0614 -0.0575 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5547 -0.0895 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0447 1.0950 2.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0894 2.0499 2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1967 3.4156 2.5069 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7164 4.2339 3.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5703 5.6335 2.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7614 3.7795 3.6772 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9323 2.4247 3.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9911 1.5389 3.3828 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0966 1.9281 4.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0883 2.8751 5.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4502 2.5731 4.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1624 2.7378 6.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6775 4.2934 4.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7047 0.8271 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7047 -0.9197 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1314 -0.0575 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5153 -0.0895 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9114 -0.9742 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0475 1.2543 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2530 6.2625 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2164 0.9265 4.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7393 1.5746 4.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1720 3.2624 4.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3980 2.6697 3.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2036 2.9504 7.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8842 3.4271 7.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4515 1.7394 6.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7188 4.5060 5.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6253 4.3900 3.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3993 4.9827 5.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc(nc(n1)Cl)NC(C)(C)C
+ OpenBabel08191913513D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9579 -0.0882 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2229 -1.1896 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8987 -0.8471 -1.3881 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6668 -1.7810 -1.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3895 -3.0674 -1.7949 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2831 -3.4822 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5404 -2.5303 -0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0812 -5.2161 -0.9073 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8569 -1.3785 -2.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1817 0.0465 -2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1928 0.4032 -4.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5513 0.3232 -2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1368 0.8865 -2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4479 0.6761 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9779 -0.0882 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4572 -2.0880 -3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9283 -0.1882 -4.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4292 1.4404 -4.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2287 0.2084 -4.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5434 0.0721 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7877 1.3604 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2868 -0.2682 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1289 0.6354 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1726 0.6918 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3732 1.9238 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1nc2NC(C(n2c(=O)n1)O)(C)C
+ OpenBabel08191913513D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0714 0.0408 0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3614 -1.1819 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7188 -1.4423 -0.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4105 -2.6367 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6026 -3.1549 -1.3026 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1772 -4.3001 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9388 -4.7751 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0282 -3.5676 0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0484 -3.3056 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3981 -4.1623 2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7428 -2.1179 1.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3043 -5.8817 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8371 -5.4007 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2632 -3.7932 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0714 0.0408 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9515 -2.8198 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2189 -5.0939 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0243 -5.6270 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1833 -6.1716 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6657 -4.9951 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1269 -5.8100 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8547 -3.0486 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0585 -3.3669 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6411 -4.6074 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 14 23 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Nc1nc(O)nc(n1)O)(C)C
+ OpenBabel08191913513D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9396 0.0684 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4330 1.4616 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9230 2.4165 -0.7098 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0323 3.1862 -1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1462 3.4155 -2.8692 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6994 4.1787 -3.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4809 4.3980 -4.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7429 4.7419 -2.9578 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9829 4.5556 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1132 3.7665 -0.8716 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1055 5.1641 -0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0870 1.4616 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9396 1.8675 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5830 -0.2173 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5830 -0.6266 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0096 0.0684 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9258 2.5449 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1122 4.9725 -5.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2732 5.0249 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4437 0.7666 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4437 2.4424 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4437 1.1759 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5830 1.1725 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0096 1.8675 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5830 2.8483 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1c(O)nc(nc1=O)NC(C)(C)C
+ OpenBabel08191913513D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0877 -0.0293 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5977 0.2268 1.4001 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2041 -0.8156 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2269 -2.1446 1.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1944 -0.5898 3.4573 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2253 0.6313 3.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1546 1.7214 3.2051 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5720 1.5218 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9232 2.5036 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6691 0.8312 5.3511 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0753 -0.3227 6.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1813 -0.4169 7.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5202 -0.1495 6.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9443 -1.5948 5.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7310 0.7361 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7310 -0.9811 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1577 -0.0293 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5270 -2.3214 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6952 1.7704 5.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2735 0.4786 7.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4770 -1.2568 7.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8358 -0.5388 7.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1495 -0.0832 5.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8159 -0.9894 7.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6124 0.7460 7.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5736 -1.5284 4.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0728 -1.7167 5.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2400 -2.4346 5.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC
+ OpenBabel08191913513D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0342 0.0614 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5275 1.3707 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3969 1.5378 -2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9036 1.6878 -3.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3969 0.5285 -4.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8769 0.5285 -4.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5421 1.8103 -6.9794 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3909 2.4410 -4.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1042 0.0614 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5425 1.3707 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8842 2.1867 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5469 2.6094 -3.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9736 1.6878 -3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7536 -0.3932 -3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8331 0.3998 -3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0309 3.1334 -9.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3277 4.8511 -9.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=S)(SC(C(=O)O)CC(=O)O)OC
+ OpenBabel08191913513D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0780 0.0467 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6047 0.8761 1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1814 0.2725 2.6078 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8427 -1.2788 1.7382 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4202 1.9801 2.8166 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2039 3.0615 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5872 2.3089 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7296 2.1367 -0.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9036 1.7982 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7508 3.4979 1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3674 4.2505 2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0304 5.4552 2.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4539 3.6075 3.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7580 -0.3311 4.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1768 -0.3871 4.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7214 0.4200 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7214 -0.9516 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1480 0.0467 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8292 3.9234 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1558 1.3031 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6229 4.1371 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1255 2.6360 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2017 4.1026 4.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4959 -1.0372 3.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5699 0.5941 3.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5334 -0.7605 5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O
+ OpenBabel08191913513D
+
+ 35 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9524 0.0850 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4457 -1.3324 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9190 -2.1656 0.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1410 -1.7259 0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8218 -3.2188 2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3151 -2.6932 3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7951 -2.6932 3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3349 -1.9279 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8415 -3.3453 2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9185 -3.7551 4.8078 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2118 -5.7320 4.5129 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8122 -5.3194 2.7045 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6436 -5.2735 5.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6351 -7.3452 4.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5957 0.4550 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5957 0.7127 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0224 0.0850 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6243 -1.3324 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8024 -1.7024 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4651 -4.2166 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8918 -3.2188 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6718 -1.6954 3.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6915 -1.5579 3.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6915 -1.3002 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4849 -3.9731 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9115 -3.3453 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4849 -3.7153 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7324 -4.6367 4.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2482 -4.7138 6.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6078 -5.6571 5.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9747 -7.9336 5.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)Nc1ccc(cc1)Br
+ OpenBabel08191913513D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9144 0.0191 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4244 -0.3823 1.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4207 0.5337 2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8443 0.1866 3.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7758 1.8511 1.6071 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2858 2.2525 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3558 1.3555 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1483 1.6751 -2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7154 2.8642 -2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8250 3.8045 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3272 3.4868 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3845 3.3427 -3.8944 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5578 1.0014 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5578 -0.6710 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9844 0.0191 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6709 -1.2964 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3622 2.4866 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8066 0.3980 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0840 0.9744 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2825 4.7543 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4144 4.1826 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)Nc1ccc(cc1)Br
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9272 0.0680 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1922 0.5567 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0787 0.5567 1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9272 1.0453 2.3599 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3972 1.0453 2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0876 1.4984 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4662 1.5311 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1286 1.1092 2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4871 0.6310 3.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0968 0.5861 3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0224 1.1765 2.3722 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4172 -0.2710 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9472 0.0680 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4172 1.3843 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5495 1.8297 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9975 1.8920 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0487 0.3034 4.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5714 0.2033 4.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CONC(=O)Nc1ccc(cc1)Br
+ OpenBabel08191913513D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9161 -0.0288 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4427 0.2998 -1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8994 1.5427 -1.6033 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7445 2.3054 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1682 3.4583 -0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0996 1.7345 0.6339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6096 0.4009 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6947 -0.5974 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3350 -1.8917 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8931 -2.1674 1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7750 -1.2003 2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1271 0.1095 2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4256 -3.9442 2.0731 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5594 -0.9995 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5594 0.6944 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9861 -0.0288 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6530 1.9388 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6861 2.2637 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0440 -0.3681 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4104 -2.6658 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4207 -1.4554 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0283 0.8837 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)nc(n1)NC(=O)N
+ OpenBabel08191913513D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9760 0.0805 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5027 1.1690 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1896 1.0188 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5971 -0.2592 2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3504 -0.3940 3.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7936 -1.6799 3.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6608 0.6962 4.2280 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1793 1.8651 3.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4534 2.1071 2.7057 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4745 3.0276 4.6626 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9827 4.3597 4.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2380 5.3649 5.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1957 4.5293 3.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6194 0.1790 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6194 -0.8382 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0460 0.0805 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3476 -1.1065 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5678 -2.4843 3.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0207 2.9100 5.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0092 3.7226 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1456 5.4536 2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(c1ccc(cc1)NC(=O)N(C)C)C
+ OpenBabel08191913513D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0365 0.0826 -0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C
+ OpenBabel08191913513D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
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+ -1.2883 2.4757 5.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0489 3.0674 6.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(cc1)NC(=O)N)C
+ OpenBabel08191913513D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0102 0.0846 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5035 0.9907 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3731 1.3486 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3731 1.6286 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3731 -0.0050 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O
+ OpenBabel08191913513D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0197 -0.0379 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5130 1.3851 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5964 3.5024 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1270 2.0745 -3.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0070 1.3851 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6424 1.8184 1.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0625 3.8418 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCP(=O)(O)O
+ OpenBabel08191913513D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
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+ 3.1160 0.5713 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3360 -1.3364 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9093 -1.8118 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCP(=O)(O)O
+ OpenBabel08191913513D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9042 0.0146 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4309 -0.1430 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9376 1.0052 -2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7676 1.0052 -2.2119 P 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9042 0.0146 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7876 -1.0699 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6391 -0.1430 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5809 0.8865 -3.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5809 1.9321 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C
+ OpenBabel08191913513D
+
+ 39 39 0 0 1 0 0 0 0 0999 V2000
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+ -1.1843 -0.6504 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8645 -1.3142 -2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1045 -2.0560 -3.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.2638 -3.4932 -2.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8375 -4.2694 -3.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7552 -4.4220 -5.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0780 -2.3805 -5.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5255 -1.5651 -4.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8016 -4.1001 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7991 1.2773 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1143 -0.6504 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6360 -4.5458 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8209 -0.3462 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]Cl.[Na+]
+ OpenBabel08191913513D
+
+ 3 1 0 0 0 0 0 0 0 0999 V2000
+ 1.0245 0.0306 -0.0920 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
+M CHG 2 1 -1 3 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+FS(=O)(=O)F
+ OpenBabel08191913513D
+
+ 5 4 0 0 0 0 0 0 0 0999 V2000
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+ 2 5 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1Cl)S(=O)(=O)C
+ OpenBabel08191913513D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
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+ 14 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC
+ OpenBabel08191913513D
+
+ 49 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2
+ OpenBabel08191913513D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2
+ OpenBabel08191913513D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
+ OpenBabel08191913513D
+
+ 43 44 0 0 0 0 0 0 0 0999 V2000
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+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
+ OpenBabel08191913513D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
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+ -0.5094 -3.7400 11.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8928 -2.8366 12.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C
+ OpenBabel08191913513D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+ -0.1185 3.9577 3.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1nn(c(c1Cl)C(=O)N)C
+ OpenBabel08191913513D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0988 0.0098 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8752 -2.9455 -0.3811 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0345 -5.8052 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1743 -3.8871 -3.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0981 -3.5175 -4.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1340 -3.6356 -3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC
+ OpenBabel08191913513D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9946 0.0947 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C
+ OpenBabel08191913513D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2023 4.0756 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1982 4.0952 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3428 5.0776 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0240 -1.4886 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4503 -2.0052 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2884 -2.5539 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2516 -4.0697 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3317 -3.8847 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C
+ OpenBabel08191913513D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9528 -0.0546 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2428 0.0294 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7489 0.8168 -1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6638 -0.8120 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0092 -0.7644 -3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4217 -2.4431 -4.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4710 -1.7956 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2916 -3.4605 -3.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3414 -3.3943 -3.8473 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2246 -4.4416 -3.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6204 -5.2701 -2.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3189 -4.5495 -2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8963 -3.5141 -5.8404 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2980 -4.5477 -5.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9528 -0.0546 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8336 -0.0922 -3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1667 -1.4874 -5.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4502 -6.2722 -2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2623 -5.3410 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1247 -3.9234 -5.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0193 -5.1499 -4.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5785 -5.1808 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1
+ OpenBabel08191913513D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0440 0.0627 0.0643 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8240 0.0627 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5092 1.2391 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8401 -1.0734 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4727 -1.0510 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5609 -2.2616 0.2181 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.9177 -3.4695 0.1529 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 7.5204 -1.0440 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8775 0.1105 0.3446 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9902 -1.0398 0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8073 -1.5389 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0714 -1.3090 -0.2092 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.9859 -0.7111 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11.8183 -0.3985 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3960 -0.0970 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 9 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C
+ OpenBabel08191913513D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0565 -0.0559 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC
+ OpenBabel08191913513D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+ -0.0927 3.9183 -3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5873 3.0060 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0127 -0.0430 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3027 -0.4715 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2173 -0.4715 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6906 0.8485 1.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3476 1.8885 1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3773 2.6342 2.4605 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1459 3.5097 3.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5027 4.4555 4.0842 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9311 3.6989 3.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0592 2.0656 2.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3000 1.1310 1.7370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6815 4.8843 5.2177 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0127 -0.0430 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5739 -1.1147 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5739 -0.8229 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1267 3.1448 3.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913513D
+
+ 37 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9378 0.0594 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 37 1 0 0 0 0
+ 19 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
+ OpenBabel08191913513D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0026 0.0905 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4959 -0.5777 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0026 -2.0097 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5293 -2.7233 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0026 -2.0990 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5226 -2.0990 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1804 -0.9605 1.0805 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4454 0.3117 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3612 0.4499 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6502 1.6451 2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0331 1.2036 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6475 1.3827 -1.8649 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9595 2.1053 -0.2922 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5390 -0.0185 -0.4652 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1320 4.1577 1.2158 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2576 -3.3711 0.9876 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9912 -4.4224 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9221 -5.3633 0.4657 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6850 -4.8786 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2876 -3.6963 1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6459 -0.4472 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6459 1.0986 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0726 0.0905 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5741 -0.5777 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8526 -0.0400 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6459 -2.4801 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0726 -2.0097 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6459 -1.0909 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6459 -2.6367 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0743 -0.3615 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1815 1.7661 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4479 3.3979 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2062 -4.4947 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5151 -5.3875 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7336 -3.0739 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9035 0.0256 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3969 1.4582 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7729 3.0382 -2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7029 3.1746 -3.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6171 3.9592 -3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5683 3.5127 -3.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5526 6.3364 -4.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8532 4.9888 -5.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8927 5.6421 -4.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2359 4.4350 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5469 -0.4571 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6731 1.4582 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2560 7.3019 -4.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8538 4.6216 -6.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3359 4.1089 -4.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4328 5.3363 -3.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7922 6.0460 -4.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(CC(=O)O)CC(=O)O
+ OpenBabel08191913513D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+ -1.3018 -0.9092 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8084 0.4124 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3018 1.5531 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1277 2.3220 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8084 -1.0901 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3018 -2.4117 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1276 -3.3026 -1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6584 -1.7122 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8784 0.4124 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4518 0.5397 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8784 -1.0901 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4518 -0.2872 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O
+ OpenBabel08191913513D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1
+ OpenBabel08191913513D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
+ OpenBabel08191913513D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ 21 39 1 0 0 0 0
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+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1
+ OpenBabel08191913513D
+
+ 46 48 0 0 1 0 0 0 0 0999 V2000
+ 1.0573 0.0810 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5840 -0.2718 1.2792 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 0.4715 -2.3450 2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2765 -1.7925 3.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7892 -2.6602 5.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4397 -4.2901 6.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8062 -4.5127 6.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6857 -3.7999 5.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1569 -2.8741 5.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4321 -5.6928 7.8893 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2974 -2.4033 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4669 2.4208 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4631 3.7748 1.1276 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1693 1.7585 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 24 2 0 0 0 0
+ 23 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C
+ OpenBabel08191913513D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
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+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
+ OpenBabel08191913513D
+
+ 54 54 0 0 1 0 0 0 0 0999 V2000
+ 6.7576 10.5458 5.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
+ OpenBabel08191913513D
+
+ 51 51 0 0 1 0 0 0 0 0999 V2000
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+ 26 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
+
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+ 26 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O
+ OpenBabel08191913513D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC
+ OpenBabel08191913513D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC
+ OpenBabel08191913513D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCS(=O)(=O)c1cccnc1S(=O)(=O)N
+ OpenBabel08191913513D
+
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N
+ OpenBabel08191913513D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+ 25 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C
+ OpenBabel08191913513D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C
+ OpenBabel08191913513D
+
+118123 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C
+ OpenBabel08191913513D
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+ 54119 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC1=C(Cl)C(=O)c2c(C1=O)cccc2
+ OpenBabel08191913513D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0369 0.0422 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3019 1.0095 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7737 2.3051 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0815 2.7448 -0.4340 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1783 3.3183 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5725 4.5264 1.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8925 2.8740 2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2897 1.5247 2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6784 0.6410 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0608 -0.5710 1.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3021 1.0930 3.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9058 1.9911 4.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5050 3.3287 4.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5101 3.7681 3.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5269 -0.6291 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0569 0.0422 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6148 0.0698 3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6856 1.6570 4.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9789 4.0126 4.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2054 4.7936 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 19 1 0 0 0 0
+ 14 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC(=C(Cl)Cl)CS(=O)(=O)O
+ OpenBabel08191913513D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 2.2090 -0.4400 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5460 -1.0020 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4280 -0.1630 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2070 1.5460 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0410 -0.7120 -0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2550 -2.4939 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6883 -2.9327 1.4769 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0069 -2.1559 1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9813 -4.4349 1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2210 -2.5370 2.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3140 -2.7415 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1769 -3.0370 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3001 -2.7795 3.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 9 2 0 0 0 0
+ 7 10 1 0 0 0 0
+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C
+ OpenBabel08191913513D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0335 0.0897 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5601 -0.7817 -0.9875 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3965 -1.4748 -3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1853 -1.7569 -4.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2701 -2.6166 -5.7039 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1529 -2.6101 -4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9219 -1.9656 -3.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1790 -1.7609 -2.2632 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7008 -2.4283 -0.9716 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4123 -0.2696 -2.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6828 -2.5094 -2.7883 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7577 -3.1661 -4.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8436 -3.7066 -4.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5764 -3.1977 -4.9757 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4635 -2.8694 -6.7255 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7622 -3.1320 -6.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3440 -3.4566 -5.6783 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2579 -3.4910 -4.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9124 -3.7788 -3.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0700 -3.7669 -5.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0081 -3.0323 -8.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4035 -3.2870 -5.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6768 -0.2453 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5025 -2.4875 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2034 -3.9964 -4.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8761 -2.6024 -7.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5748 -4.2903 -7.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8143 -3.1660 -9.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7194 -2.8379 -6.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2072 -4.3265 -5.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1747 -3.1786 -4.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 38 1 0 0 0 0
+ 25 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O
+ OpenBabel08191913513D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0669 -0.0153 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5936 -0.0826 1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0721 -2.3562 3.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1002 -5.0709 4.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5030 -0.4108 6.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 24 1 0 0 0 0
+ 24 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1csc(c1S(=O)(=O)N)C
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9471 -0.0795 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4737 1.2009 0.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8168 1.7260 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5474 1.0501 2.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3101 3.0966 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0789 5.5021 2.9126 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3260 4.7303 2.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0377 3.4531 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2601 2.3298 1.1708 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8044 1.9106 -0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3970 1.0886 2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8151 3.1468 1.0614 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6233 5.4818 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5904 -0.3067 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5904 -0.8171 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0171 -0.0795 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1065 4.0427 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7238 3.9740 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5039 2.5138 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9247 5.7990 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4940 6.3376 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3751 4.8439 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C
+ OpenBabel08191913513D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9299 0.0318 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4565 0.5870 -1.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3639 3.0852 -4.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0496 2.3557 -3.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2344 1.2937 -2.4841 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7252 -0.1495 -2.4910 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3906 1.7727 -1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7925 1.3700 -3.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9578 2.2136 -4.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0829 2.2687 -5.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8217 2.9935 -5.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6331 2.5205 -5.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8381 3.4506 -5.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5773 4.5765 -5.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8367 4.2485 -5.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8462 5.0206 -5.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6642 3.1647 -5.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5732 -0.9723 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5732 0.6177 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5808 0.8289 -2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2522 5.4851 -6.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0033 4.1794 -5.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5211 2.8177 -6.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ 3.4699 -1.2696 1.5044 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5438 1.9354 6.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5044 1.9290 5.3202 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2489 0.6844 6.5820 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9617 2.6014 7.3128 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5620 -1.0262 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8094 0.9738 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0535 1.7864 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2467 1.3166 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2019 -0.0329 3.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0920 0.5594 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5147 2.9622 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8569 3.3038 4.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0136 0.3531 4.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(Oc1ccc(cc1)N)(F)F
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ 2.3919 0.0667 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8213 -2.8352 -2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4758 -2.0187 -2.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3914 -4.7974 -3.8128 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4533 -1.0235 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1963 -3.1598 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8301 -3.8099 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4990 -1.7071 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0857 -5.3765 -4.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4170 -5.0968 -3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913513D
+
+ 46 49 0 0 0 0 0 0 0 0999 V2000
+ 0.9692 -0.0205 0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2401 -0.0205 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5232 -0.7089 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2219 1.7046 -4.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4449 0.9149 -4.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7091 -0.3446 -9.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4055 -0.1706 -8.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5288 1.4367 -6.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5103 2.1930 -5.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C
+ OpenBabel08191913513D
+
+ 43 45 0 0 1 0 0 0 0 0999 V2000
+ 2.8034 -2.7445 5.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2347 -4.0739 5.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2906 -5.0799 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C
+ OpenBabel08191913513D
+
+ 51 54 0 0 0 0 0 0 0 0999 V2000
+ -3.2480 0.3440 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5530 -0.0760 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2010 -1.4130 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7340 0.5800 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6220 0.9190 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9000 1.1960 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2860 -0.1700 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9608 -2.1664 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9247 1.9452 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C
+ OpenBabel08191913513D
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+ 31 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 57 59 0 0 1 0 0 0 0 0999 V2000
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+ 32 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C
+ OpenBabel08191913513D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1
+ OpenBabel08191913513D
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1[O-])[N+](=O)[O-].[Na+]
+ OpenBabel08191913513D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0502 0.0436 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0057 3.1516 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3638 4.8582 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 9 -1 10 1 12 -1 13 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccccc1[O-].[Na+]
+ OpenBabel08191913513D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 10 -1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]c1ccc(cc1)[N+](=O)[O-].[Na+]
+ OpenBabel08191913513D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+ -0.9480 0.0230 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 8 1 10 -1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
+ OpenBabel08191913513D
+
+ 51 53 0 0 0 0 0 0 0 0999 V2000
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+ 27 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O
+ OpenBabel08191913513D
+
+ 53 54 0 0 1 0 0 0 0 0999 V2000
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+ 27 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F
+ OpenBabel08191913513D
+
+ 32 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1ccc(cc1)NS(=O)(=O)N(C)C
+ OpenBabel08191913513D
+
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+ 0.9378 -1.3408 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4888 -1.2804 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5191 -3.6842 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4556 -6.1083 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2678 -5.3096 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9819 -8.8448 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2697 -9.2746 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1445 -8.4030 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O
+ OpenBabel08191913513D
+
+ 50 51 0 0 0 0 0 0 0 0999 V2000
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+ -nan -nan -nan O 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0897 0.1349 2.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
+ -nan -nan -nan H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C
+ OpenBabel08191913513D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C
+ OpenBabel08191913513D
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 21 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-]
+ OpenBabel08191913513D
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 4 1 22 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O
+ OpenBabel08191913513D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C
+ OpenBabel08191913513D
+
+ 54 56 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C
+ OpenBabel08191913513D
+
+ 46 48 0 0 0 0 0 0 0 0999 V2000
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+ 23 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C
+ OpenBabel08191913513D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+ 22 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C
+ OpenBabel08191913513D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
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+ 22 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C
+ OpenBabel08191913513D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
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+ -0.4543 -8.6599 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
+ OpenBabel08191913513D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
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+ -2.4497 -2.5399 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2100 -2.6223 1.0573 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6016 -3.5640 -0.0576 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4009 -0.0216 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5782 5.4180 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 15 1 17 -1 23 1 25 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ -2.4497 -2.5399 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2100 -2.6223 1.0573 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2207 -2.5744 -1.1141 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6016 -3.5640 -0.0576 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2399 -2.1718 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4009 -0.0216 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4006 2.4170 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5712 5.3858 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4040 7.4994 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 15 1 17 -1 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
+ OpenBabel08191913513D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 2.1130 0.0270 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3760 -0.0400 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2980 -1.2470 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6690 -1.2360 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3320 -0.0230 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6890 1.1460 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3440 1.1300 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2408 3.9827 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9971 5.5986 2.2534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5817 7.3315 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8805 7.0460 -0.1002 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2701 8.0651 0.9413 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4497 -2.5399 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2100 -2.6223 1.0573 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4009 -0.0216 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7877 6.4255 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0118 3.3042 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8619 2.2102 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 21 1 23 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
+ OpenBabel08191913513D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9164 -0.0072 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9891 2.6359 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1581 2.3011 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3538 0.3800 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1634 0.7370 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4722 1.8402 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5597 -1.0117 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9864 -0.0072 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8410 -0.5414 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC(=O)N[C@@]1(C)c1ccccc1
+ OpenBabel08191913513D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9291 0.0627 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2000 0.0627 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0431 -3.0897 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2025 -4.7762 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1
+ OpenBabel08191913513D
+
+ 36 38 0 0 1 0 0 0 0 0999 V2000
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+ 3.1876 2.0367 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSC1=N[C@@](C(=O)N1)(C)c1ccccc1
+ OpenBabel08191913513D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
+ 1.0560 -0.0467 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6994 -1.0270 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8637 4.0213 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2311 5.5082 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4935 5.3298 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1
+ OpenBabel08191913513D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9609 0.0597 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C
+ OpenBabel08191913513D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
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+ 63141 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C
+ OpenBabel08191913513D
+
+ 55 56 0 0 1 0 0 0 0 0999 V2000
+ 1.0183 0.0910 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1467 -5.6172 2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5661 -5.4119 2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0179 -7.0082 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0084 -0.3062 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4984 1.0391 -1.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6458 0.9521 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1768 2.3608 0.1766 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.9370 2.8677 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1462 3.2493 0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8701 3.2063 -0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.3651 -0.5857 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3651 -1.0058 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3360 0.5050 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8536 2.3151 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1933 3.6199 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1410 1.2927 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1127 5.0553 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1677 4.0431 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5012 3.6398 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F
+ OpenBabel08191913513D
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
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+ -0.0310 0.4999 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 34 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C
+ OpenBabel08191913513D
+
+ 60 61 0 0 0 0 0 0 0 0999 V2000
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+ 0.5707 1.9340 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2942 3.1619 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F
+ OpenBabel08191913513D
+
+ 61 62 0 0 0 0 0 0 0 0999 V2000
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+ 34 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CCNC(=O)c1cnccc1C(F)(F)F
+ OpenBabel08191913513D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9661 -0.0676 -0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2271 -0.0676 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cnccc1C(F)(F)F
+ OpenBabel08191913513D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
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+ 0.2008 0.2664 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3192 0.2664 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0154 -0.3593 -2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3564 -0.3694 -2.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0245 0.2561 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4110 0.8820 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0235 0.8994 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2973 1.5829 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6218 2.8725 0.9609 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6505 1.0149 2.0859 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4643 -0.8553 -3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0933 0.2710 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9951 1.3490 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)c1cnccc1C(F)(F)F
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0259 -0.0567 0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2909 1.1835 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1cnccc1C(F)(F)F)NCC(=O)O
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 4.1304 1.4839 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5674 -1.2968 3.5184 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7176 -0.6188 1.6382 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2174 -1.2767 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1cnccc1C(F)(F)F)NCC(=O)N
+ OpenBabel08191913513D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
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+ 17 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ncc(c(c1)C(F)(F)F)C(=O)O
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ -2.2110 -0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8550 -0.0360 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2170 1.1230 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1000 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1
+ OpenBabel08191913513D
+
+ 48 51 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1
+ OpenBabel08191913513D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1
+ OpenBabel08191913513D
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C
+ OpenBabel08191913513D
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 4 1 5 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
+ OpenBabel08191913513D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
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+ 22 32 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F
+ OpenBabel08191913513D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
+ -2.7070 0.7590 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1810 -0.0660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 -1.4440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0030 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1840 -1.4470 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1850 -0.0710 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 0.6670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7080 0.7600 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4556 -2.1844 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7334 -3.0051 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8898 -3.1382 -1.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8604 -3.6948 -1.0239 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7548 -3.5766 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4979 -2.7130 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2995 -2.0077 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0181 -1.2126 1.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4191 -2.5916 2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6226 -3.0715 1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9895 -3.7052 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9587 -4.2720 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5004 -2.9485 2.8820 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1158 -1.9787 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0041 -3.1940 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0048 1.7370 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0391 -4.3204 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1477 -2.0960 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0149 -3.7671 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0966 -5.1744 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 27 1 0 0 0 0
+ 20 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2
+ OpenBabel08191913513D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0835 0.0539 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2203 0.0539 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7403 0.0539 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2303 -1.1626 -0.6531 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5358 -2.2888 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5889 -2.2984 0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9699 -3.5454 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1267 -3.5719 -1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6596 -2.3889 -2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2765 -1.1804 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9452 -0.0379 -2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9877 -0.0935 -2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3081 -1.2982 -3.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6824 -2.4389 -3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3278 -1.3446 -4.3511 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7320 1.1197 -3.2732 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2174 2.2879 -3.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0789 2.4426 -4.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3518 3.2384 -3.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4381 2.6600 -3.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1030 1.2800 -3.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8249 0.4352 -2.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7795 3.2934 -3.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7706 4.5658 -4.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5790 5.3424 -4.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2962 4.6185 -4.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1535 0.0539 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0970 0.0781 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0970 0.9152 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2208 -3.6646 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0526 -4.3071 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6511 0.9074 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9701 -3.3699 -3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5109 2.6210 -3.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0206 3.5206 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5041 5.1903 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9738 4.2988 -5.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4728 5.6851 -3.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6948 6.1184 -4.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4770 5.1467 -4.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1617 4.5674 -5.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 26 40 1 0 0 0 0
+ 26 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cnc2c(c1)ccc(c2C(=O)O)Cl
+ OpenBabel08191913513D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9911 -0.0707 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4844 0.6823 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1975 0.6530 -3.4946 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0992 2.0397 -3.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5940 1.9999 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4195 4.0890 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5740 4.6476 -3.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0736 4.0249 -4.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3928 2.7646 -4.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1006 2.0911 -5.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4158 0.8620 -5.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4098 2.8350 -6.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4770 4.9454 -6.2011 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6344 -1.0791 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6344 0.4075 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0611 -0.0707 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0306 -1.0441 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9080 2.4976 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3837 4.6924 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1716 5.5207 -3.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8755 2.3919 -7.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 14 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C
+ OpenBabel08191913513D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9543 0.0559 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2443 -0.9013 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8798 -1.7580 -1.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2757 -0.9013 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9185 0.2254 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0132 1.7482 -1.1346 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2945 0.2432 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9644 -0.9445 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3359 -2.1288 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9505 -2.0841 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3143 -3.2623 -0.3393 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0405 -4.3705 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4084 -5.5834 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3341 -4.3694 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9816 -3.2736 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1079 -5.6716 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9543 0.0559 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8375 1.1213 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8914 -0.9316 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9444 -6.4242 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0329 -3.3151 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8758 -5.5599 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5509 -5.9164 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4417 -6.4551 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 22 1 0 0 0 0
+ 16 23 1 0 0 0 0
+ 16 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl
+ OpenBabel08191913513D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9841 0.0915 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2741 1.1421 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9095 2.0825 -1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2459 1.1421 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9654 0.8553 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2715 0.8286 0.5817 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9761 1.0926 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3389 1.4039 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9378 1.4180 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1364 1.7025 -2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4854 1.6992 -2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1101 1.3814 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3978 1.0790 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0978 0.7434 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4135 0.4674 1.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5163 0.7383 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8421 1.4000 -1.5516 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9841 0.0915 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4063 0.6452 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4161 1.6457 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6688 1.9337 -3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0808 1.9361 -3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9768 0.5175 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 16 1 0 0 0 0
+ 16 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C
+ OpenBabel08191913513D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0961 -0.0273 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3570 -0.0273 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6146 -0.8663 -1.0705 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1774 -0.2847 -2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2565 3.7862 -3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8120 1.5680 -3.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6617 5.2481 -3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6621 5.4875 -2.3407 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6234 6.0176 -2.8696 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9374 -1.0942 -3.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1254 -0.4049 -2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6526 -1.0067 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C
+ OpenBabel08191913513D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0172 -0.0959 -0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2822 0.8512 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6503 2.0385 -3.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8110 3.8721 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0629 4.6415 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1047 6.0268 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6029 6.7144 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4228 6.0111 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6034 4.6888 1.2014 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9252 4.0178 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1624 6.7789 2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8033 6.3170 3.5531 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4731 6.6207 2.1980 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8579 8.0707 2.2731 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(nc1)C(F)(F)F)O
+ OpenBabel08191913513D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9351 -0.0599 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccc(nc1)C(F)(F)F
+ OpenBabel08191913513D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F
+ OpenBabel08191913513D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ 13 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F
+ OpenBabel08191913513D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F
+ OpenBabel08191913513D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl
+ OpenBabel08191913513D
+
+ 33 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9517 0.0644 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1coc(c1)c1nc2c([nH]1)cccc2
+ OpenBabel08191913513D
+
+ 22 24 0 0 0 0 0 0 0 0999 V2000
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+ 12 20 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
+ OpenBabel08191913513D
+
+ 41 43 0 0 1 0 0 0 0 0999 V2000
+ 2.7173 -1.9424 5.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2752 8.9632 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2972 5.9659 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
+ OpenBabel08191913513D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C
+ OpenBabel08191913513D
+
+ 44 44 0 0 0 0 0 0 0 0999 V2000
+ 1.0601 0.0699 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5534 1.4181 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9666 2.2598 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4732 3.6080 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9666 4.7029 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2469 3.7812 -6.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2469 2.0614 -5.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2918 -0.3748 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0696 0.8998 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1166 6.2293 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1166 6.8218 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5432 6.0511 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]P(=O)([O-])[O-].[Fe+3]
+ OpenBabel08191913513D
+
+ 6 4 0 0 0 0 0 0 0 0999 V2000
+ 0.9730 0.0049 -0.0962 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.7030 0.0049 -0.0962 P 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 5 1 0 0 0 0
+M CHG 4 1 -1 4 -1 5 -1 6 3
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F
+ OpenBabel08191913513D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ -2.1310 -0.0460 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5433 0.5316 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5127 -1.0445 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1716 -2.1926 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1001 -6.4432 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0272 -5.5014 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5685 -1.8171 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C
+ OpenBabel08191913513D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9813 -0.0982 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.0215 2.8168 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9064 2.0612 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3984 1.4376 2.3951 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9635 2.9175 1.7110 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3816 1.1672 0.4950 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0453 0.8976 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6247 0.1796 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6247 -1.0770 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0513 -0.0982 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8313 0.6199 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2926 4.1954 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5479 4.8751 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0728 3.1984 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7360 0.6548 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8822 0.0996 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3327 3.2148 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8722 4.5912 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1098 5.4002 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5054 3.9687 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4020 -0.0811 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4020 1.5986 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4020 1.1754 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
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+ 23 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F
+ OpenBabel08191913513D
+
+ 37 38 0 0 0 0 0 0 0 0999 V2000
+ 2.1130 0.0270 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3760 -0.0400 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2980 -1.2470 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6690 -1.2360 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3320 -0.0230 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6890 1.1460 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3440 1.1300 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4053 2.4523 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0250 3.2273 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4224 3.4843 -1.2844 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9236 4.8661 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1749 5.0882 -1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9453 6.0291 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1641 7.1070 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3772 8.2424 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7114 8.2199 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9060 7.0983 -2.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0984 5.9966 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4026 4.7291 -2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3588 4.9908 -4.2312 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6153 4.2890 -2.6047 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5003 3.7983 -2.6322 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4497 -2.5399 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2100 -2.6223 1.0573 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2207 -2.5744 -1.1141 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6016 -3.5640 -0.0576 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2399 -2.1718 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4009 -0.0216 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1470 3.0245 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4588 2.2652 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5524 4.1581 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2833 2.6550 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0789 2.7038 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8647 7.0832 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6854 9.1848 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4038 9.0356 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6986 7.0782 -3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 22 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 44 46 0 0 1 0 0 0 0 0999 V2000
+ 1.0676 -0.0716 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5609 -1.5036 -0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0399 -1.7894 1.3205 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4732 -0.7937 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9533 -1.1731 3.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3513 0.6407 2.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7791 0.7842 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0529 1.6025 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7565 3.0962 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7843 3.4019 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4949 2.5843 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0970 -3.3200 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5281 -3.9701 2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4714 -3.9110 0.1621 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3690 -2.7808 -0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.6643 -2.9347 -1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3977 -1.9556 -2.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6768 -2.0955 -3.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5066 -4.2205 -3.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0185 -1.4192 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6520 1.3315 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1115 0.5459 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3172 1.0460 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0281 -0.2563 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5197 1.3264 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6979 1.4001 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6684 3.6301 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3248 3.3987 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2522 3.1464 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5373 4.4426 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1028 2.7720 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9992 2.8759 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3262 -2.7694 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7468 -1.0961 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2464 -1.3523 -4.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1906 -5.0967 -4.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6724 -4.8135 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ 1.0669 0.0080 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5603 -1.0319 1.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 2.9223 -0.1030 3.9212 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7624 -3.3565 1.7024 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5005 -2.8018 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7620 -2.0337 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8288 -2.3627 -2.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6184 -3.4525 -2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3503 -4.2555 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2829 -3.9073 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9581 -3.8442 -3.1299 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7103 0.9751 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7103 -0.2272 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4471 -0.7762 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1439 -1.1912 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0357 -1.7836 -3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9468 -5.1192 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0665 -4.4974 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 2.1610 -0.0260 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9830 0.0020 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2440 1.2910 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 1.2670 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9290 0.0190 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2100 -1.2720 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2050 -1.2730 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9616 -2.4578 -0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4641 -3.4161 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1139 -4.4413 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2150 -3.1887 2.2869 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6848 -4.2211 3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8336 -5.1485 3.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4529 -3.8403 4.6057 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5091 -2.2986 4.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3577 -1.8847 3.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1497 -0.9829 2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4093 -1.6915 5.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2502 -0.3135 5.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1884 0.2129 6.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6989 -0.6567 6.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5351 -2.0331 6.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5290 -2.5452 6.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0308 0.0111 7.7565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7914 2.0687 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1692 1.4669 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7028 2.1320 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1022 1.2685 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9739 0.0201 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9125 0.0371 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1379 -1.2903 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0782 -1.3634 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7565 -2.0883 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1345 -2.6156 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4462 -1.9550 4.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2222 -1.3423 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0624 -0.7220 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2704 -0.0940 3.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2659 -1.4980 3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9430 0.3408 5.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0595 1.2716 6.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2074 -2.6847 7.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6667 -3.6039 6.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 7 1 0 0 0 0
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+ 21 24 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 45 47 0 0 1 0 0 0 0 0999 V2000
+ 2.2860 0.0310 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9170 -0.0510 -0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.2050 -1.2960 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2630 -1.2290 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9420 0.0410 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2160 1.2840 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2550 1.2090 0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9486 2.3709 -0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9135 2.8522 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3735 -1.4978 5.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3801 2.1942 7.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 45 47 0 0 1 0 0 0 0 0999 V2000
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+ -1.2630 -1.2290 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6981 -1.0569 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3004 -1.2298 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7769 -2.0744 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9345 0.0637 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3004 1.3546 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6546 2.1448 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5748 0.0263 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7233 -1.1333 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4840 -0.1906 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
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+ -2.5344 -4.9013 -1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3842 -4.6352 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7320 -3.2026 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4424 -4.8482 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0754 -5.4880 3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4033 -6.6964 3.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9347 -7.4785 4.7011 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3004 1.3546 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6546 2.1448 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9345 0.0637 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9584 0.0337 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7769 -2.0744 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8648 -0.4811 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4295 -4.4115 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2125 -2.4867 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1625 -2.2976 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3807 -3.1792 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0685 -4.0382 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9559 -3.9102 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3085 -5.0540 4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6485 -8.2686 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2770 -7.0982 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
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+ -0.3444 2.0869 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1370 -1.4735 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6264 -5.1003 -4.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5985 -2.9746 -3.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 45 47 0 0 1 0 0 0 0 0999 V2000
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+ -1.2160 1.2840 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4623 0.0888 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9948 -0.7835 3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3855 -1.9896 3.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8143 0.9888 4.3384 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -3.1244 2.3048 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8329 0.4113 5.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6208 0.4346 6.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0646 -0.0089 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3402 1.8693 4.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 44 1 0 0 0 0
+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 43 45 0 0 1 0 0 0 0 0999 V2000
+ 2.1610 -0.0260 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9830 0.0020 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.9457 0.2344 -1.4026 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3891 1.0411 -0.2107 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.8557 0.9347 -0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.2862 0.3171 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8198 2.4951 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0492 1.8488 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2223 2.5946 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7914 2.0687 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7028 2.1320 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1022 1.2685 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9125 0.0371 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7571 -2.1351 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1379 -1.2903 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0782 -1.3634 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7565 -2.0883 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1296 0.0046 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7572 0.6601 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4232 1.9072 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2222 0.2443 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5350 0.9321 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7006 -0.6596 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0930 0.7797 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1741 2.1088 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8769 5.7097 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8016 4.3663 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 20 41 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 24 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
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+ 2.3182 -2.2805 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0416 1.8421 2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0416 2.4141 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9604 3.7898 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4161 3.6382 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3503 -0.4775 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0564 -0.4219 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1
+ OpenBabel08191913513D
+
+ 41 44 0 0 1 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1
+ OpenBabel08191913513D
+
+ 41 44 0 0 1 0 0 0 0 0999 V2000
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+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+]
+ OpenBabel08191913513D
+
+ 45 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0562 0.0759 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0637 -3.5105 1.0551 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7060 -3.2753 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0825 -5.5799 7.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2165 -0.1977 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4832 0.3835 4.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2977 -0.0033 9.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6421 -0.3524 8.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2578 1.2767 8.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 33 1 0 0 0 0
+ 1 34 1 0 0 0 0
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+ 28 31 1 0 0 0 0
+M CHG 2 11 -1 32 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F
+ OpenBabel08191913513D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 1.0490 -0.0801 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5757 1.2433 0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9188 1.9460 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2201 1.8717 1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5980 2.6724 2.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9382 2.5999 3.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8574 1.7133 2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7619 3.5097 3.3891 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4973 3.4979 2.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0082 2.7422 1.9331 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4487 4.4146 3.5769 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5372 4.0313 4.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7815 2.7844 4.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3896 4.8208 4.9378 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0696 6.1227 4.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8142 6.9371 5.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9993 6.6255 4.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2142 5.7199 3.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8463 10.4139 2.8059 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7395 9.9370 3.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4424 8.5278 3.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7021 8.0347 4.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1549 10.9039 4.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3922 10.8354 3.7798 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1639 10.5801 5.5528 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3090 12.1421 4.1197 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6924 -0.4461 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6924 -0.7111 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1190 -0.0801 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9151 1.2232 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4988 0.7090 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9553 1.9680 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8106 1.7948 3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2092 4.4640 5.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0719 7.8472 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3317 8.7153 4.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 27 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F
+ OpenBabel08191913513D
+
+ 33 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0718 0.0429 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5985 1.3576 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5616 1.5797 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3177 0.4810 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5500 0.7346 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3690 -0.3507 2.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9686 2.0116 2.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1356 2.9816 1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9381 2.8511 1.0387 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5744 4.3561 1.9204 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8088 4.7052 3.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6191 3.8553 4.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2336 5.9130 3.4922 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4485 6.8425 2.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8585 7.9933 2.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2386 6.5793 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7878 5.2992 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5746 5.0198 -0.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5526 5.9715 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7375 7.2810 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4423 7.5176 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3219 5.6342 -2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1413 5.0372 -2.8906 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2829 4.8183 -3.1777 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3395 6.7519 -3.4746 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7151 -0.2875 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7151 -0.6174 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1418 0.0429 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9758 -0.5177 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0653 -1.2913 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4023 6.1384 4.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3628 8.0896 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0878 8.3613 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F
+ OpenBabel08191913513D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0095 0.0334 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2995 -1.0699 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9349 -2.0573 1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2205 -1.0699 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9248 -0.6813 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3123 -0.7198 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9258 -1.1388 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2576 -1.4912 1.8101 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9166 -1.4539 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9845 -1.9254 3.2444 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3603 -0.9974 4.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3199 -3.3707 3.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7398 -1.7888 2.9189 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4441 -1.2045 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8295 -2.4527 0.9839 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9059 -0.3990 1.6865 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9254 -0.8193 -0.4443 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0095 0.0334 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4135 -0.3654 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8963 -0.4273 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9633 -0.8255 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2651 -2.0544 3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F
+ OpenBabel08191913513D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9256 0.0162 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4523 1.3106 0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7954 1.8842 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5260 1.2390 2.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2887 3.2698 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0332 3.6710 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3993 4.9368 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4594 5.7284 2.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8118 5.3582 2.9290 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1739 4.1376 2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8889 3.6084 2.7380 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8243 4.5689 1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2257 3.6148 4.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0936 1.9820 2.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8898 7.0968 3.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6987 7.1665 4.5631 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1690 8.0377 2.6454 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1784 7.2836 2.9776 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5690 -0.2485 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5690 -0.6945 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9956 0.0162 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7385 3.0262 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3989 5.2915 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8691 1.9778 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0601 1.6838 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 15 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
+ OpenBabel08191913513D
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
+ 1.0851 0.0491 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5784 -1.1403 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0851 -2.4273 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8524 -3.6067 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9509 -4.7677 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5479 -4.8160 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8123 -3.6149 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6591 -7.2327 1.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5848 -6.1435 3.1082 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5412 -4.9257 5.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8606 -4.1772 4.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8026 -6.3608 5.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4502 -0.9115 4.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8605 -0.7314 5.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7284 -0.0196 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7284 0.9551 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1551 0.0491 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4916 -1.1403 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9351 -1.0715 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6194 -3.6371 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5111 -5.6692 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8994 -1.5086 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8352 -7.0292 3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4627 -3.2368 5.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8737 -6.8878 5.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4323 -6.8386 4.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2857 -6.3665 6.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8881 -1.4319 3.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5727 1.1883 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7362 1.2117 4.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2337 2.0913 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8924 1.1261 5.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6613 -3.0078 4.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3963 -0.0487 4.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8156 -0.3422 6.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3623 -1.6763 5.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 26 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C
+ OpenBabel08191913513D
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 1.0350 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
+ OpenBabel08191913513D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO
+ OpenBabel08191913513D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913513D
+
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+ 31 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
+ OpenBabel08191913513D
+
+ 54 55 0 0 0 0 0 0 0 0999 V2000
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+ -1.8007 0.9089 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2715 1.9158 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2487 -0.7122 -2.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7218 -0.3478 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0473 -1.5014 -5.3969 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4959 -2.5020 -4.5536 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3353 -3.8759 -5.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8667 -4.2645 -5.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1410 -4.8271 -4.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1749 -4.5536 -4.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0242 -5.8272 -4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7912 -4.7703 -3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8661 -3.6831 -6.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2651 -3.2871 -7.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7154 -4.9567 -6.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7064 -2.6777 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7608 -2.5128 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9481 -3.7716 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2449 -4.1412 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4254 -5.4389 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4104 -4.1812 -3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C
+ OpenBabel08191913513D
+
+ 55 56 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0175 -3.2549 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1238 -3.8805 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0433 -6.1448 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0546 -7.4156 -0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3528 -5.3731 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3755 -5.7631 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9494 -4.4688 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5728 -2.1599 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2873 -2.2386 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O
+ OpenBabel08191913513D
+
+ 53 54 0 0 0 0 0 0 0 0999 V2000
+ 0.9452 0.0755 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4385 -1.1510 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6315 -1.1510 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5912 -1.2914 3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3639 1.3653 3.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 53 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C
+ OpenBabel08191913513D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 2.2702 1.8385 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5417 -0.8088 -2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0998 -0.5507 -3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6001 2.2103 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1138 2.8035 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1123 1.6558 -3.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3703 -0.9279 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6872 -0.1494 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6872 -1.8949 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5700 -0.6214 -5.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2146 -0.6709 -4.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3510 -2.1588 -5.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 23 26 1 0 0 0 0
+ 24 25 1 0 0 0 0
+ 27 39 1 0 0 0 0
+ 27 40 1 0 0 0 0
+ 27 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0886 0.0424 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3495 0.0424 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8695 0.0424 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9941 1.4272 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4892 0.5496 -0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0869 -0.7498 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7447 -1.0353 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1418 -2.7419 -0.0024 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6598 -3.4551 1.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3319 -2.7423 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8950 -2.1084 1.0931 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8818 -2.1226 -1.0787 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8889 -3.9963 0.0195 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0781 -1.8353 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8598 1.0810 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7522 0.7980 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2663 -0.2425 -2.3535 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0438 1.2787 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4639 2.0852 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6212 2.3950 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3371 1.9005 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2828 2.3326 2.3074 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8804 2.6364 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8388 3.9657 -0.0376 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5223 2.2175 1.0549 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5196 2.2083 -1.1170 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0742 -1.6163 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7697 -2.8076 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7127 1.0255 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9566 3.0219 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 23 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0081 0.0975 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2691 0.0975 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7891 0.0975 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9136 1.4823 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4088 0.6048 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0064 -0.6947 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6643 -0.9802 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0614 -2.6868 0.0370 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2515 -2.6872 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8146 -2.0532 1.1326 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8014 -2.0674 -1.0392 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8085 -3.9412 0.0589 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9976 -1.7802 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7794 1.1362 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6718 0.8532 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1859 -0.1873 -2.3140 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9634 1.3338 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3835 2.1403 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5407 2.4502 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2567 1.9557 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2024 2.3877 2.3469 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8000 2.6916 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7584 4.0209 0.0019 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4419 2.2726 1.0943 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4392 2.2635 -1.0775 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9938 -1.5611 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6892 -2.7525 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6322 1.0807 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8761 3.0770 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 22 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0484 -0.0263 -0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3094 -0.0263 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8294 -0.0263 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9539 1.3585 -0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1017 -2.8105 -0.0669 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6045 -3.5400 -1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6197 -3.5237 1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2918 -2.8110 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8549 -2.1770 1.0286 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8417 -2.1912 -1.1432 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8488 -4.0650 -0.0450 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0379 -1.9040 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8197 1.0124 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7121 0.7294 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2262 -0.3111 -2.4180 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0037 1.2101 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.5810 2.3264 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2970 1.8319 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2427 2.2640 2.2429 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8403 2.5678 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7987 3.8971 -0.1021 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4822 2.1488 0.9904 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0341 -1.6849 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.6725 0.9569 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9164 2.9533 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9704 -0.0877 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2314 -0.0877 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7514 -0.0877 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8759 1.2971 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9687 -0.8800 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6265 -1.1654 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5572 -3.2325 -1.1081 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5704 -3.2183 1.0637 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7903 -2.5989 -0.0155 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9599 -1.9655 -0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7417 0.9509 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6341 0.6679 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1482 -0.3726 -2.3723 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9256 1.1486 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3458 1.9551 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5030 2.2649 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2189 1.7704 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1646 2.2025 2.2886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7623 2.5063 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.7207 3.8356 -0.0564 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4042 2.0874 1.0360 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4014 2.0782 -1.1358 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9561 -1.7464 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6515 -2.9377 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5945 0.8954 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8384 2.8918 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0544 -0.0710 -0.0447 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3154 -0.0710 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8354 -0.0710 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9599 1.3138 -0.0469 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0527 -0.8632 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7106 -1.1487 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1077 -2.8553 -0.0282 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6104 -3.5848 -1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6256 -3.5684 1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3977 -2.8557 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0439 -1.9487 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8257 0.9676 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7181 0.6846 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2322 -0.3559 -2.3792 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0096 1.1653 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4298 1.9718 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5870 2.2817 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3030 1.7871 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2487 2.2192 2.2817 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8463 2.5230 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.8047 3.8524 -0.0633 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4882 2.1041 1.0291 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4855 2.0950 -1.1427 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0647 -3.7986 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0401 -1.7297 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7355 -2.9210 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6785 0.9121 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9224 2.9085 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9278 0.0525 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2178 -0.5592 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8532 -1.1067 2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3022 -0.5592 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4267 -0.1969 2.4484 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9219 -0.4333 1.6032 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5195 -0.7757 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1774 -0.8412 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5745 -1.2761 -1.5787 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0925 -0.2567 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2354 -1.2656 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6723 -0.0524 -1.2558 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6855 -2.1514 -0.6979 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6784 -1.5851 -2.7946 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5107 -1.0722 -0.6946 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2925 -0.2967 2.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1846 -1.3583 2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6973 -2.8871 1.4530 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4767 -1.2344 2.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8979 -0.0303 3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0555 1.0387 3.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7708 0.9121 2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7171 2.2886 2.7076 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3151 0.1107 3.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2752 0.4563 4.8963 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9278 0.0525 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.1452 -2.0691 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3917 1.9753 3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 1.0870 -0.0441 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3520 0.5057 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5931 6.6641 -8.9470 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5770 -0.4256 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1070 -0.0441 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0383 1.3090 -5.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2563 -0.0446 -4.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4844 6.5671 -6.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(=O)[nH]o1
+ OpenBabel08191913513D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9388 -0.0751 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4321 -1.2934 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8085 -2.5553 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3091 -3.3520 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4398 -4.6135 1.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3309 -2.5848 2.2747 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2613 -1.3620 1.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5821 0.8137 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5821 -0.1063 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8130 -2.9063 3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
+ OpenBabel08191913513D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ -2.9930 -2.5007 1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6783 -3.1542 4.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3079 -2.9402 4.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2133 -3.1308 3.2558 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7302 1.8417 5.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2121 -1.9847 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6455 -2.3491 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0864 -3.5054 5.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6546 -3.1088 4.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
+ OpenBabel08191913513D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
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+ -5.1664 -0.9341 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1891 0.2299 3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5700 2.5442 4.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9592 3.7056 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C
+ OpenBabel08191913513D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
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+ -4.0785 1.2231 4.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6485 2.6291 4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7943 2.4882 9.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3367 1.9501 11.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9450 -0.0932 8.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5771 -1.1758 8.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6167 -0.9508 9.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7135 7.2592 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2147 6.6096 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3691 4.7816 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5648 6.1864 3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7273 4.6547 3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C
+ OpenBabel08191913513D
+
+ 35 36 0 0 1 0 0 0 0 0999 V2000
+ -1.8056 -1.4543 0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7828 -0.9516 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1443 -1.6933 -1.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2761 0.4573 -1.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.1439 0.4573 -1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8539 1.4741 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0578 2.4815 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7569 3.4005 -3.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0692 3.5483 -3.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7969 2.5520 -2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1058 4.8012 -3.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6608 5.8600 -3.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9914 5.9620 -3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8098 4.9985 -3.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2392 3.9212 -4.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8603 3.8311 -4.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0639 2.5011 -5.0979 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3219 5.1318 -3.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6998 6.2560 -4.1640 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6982 5.1635 -2.2869 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7828 1.3888 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1061 -2.3920 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6327 0.7934 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9908 2.5578 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1823 4.0186 -3.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8632 2.5542 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7703 0.8192 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4420 6.8218 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8493 3.1649 -4.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4261 2.3806 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8528 1.3888 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4261 1.0528 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 23 1 0 0 0 0
+ 24 33 1 0 0 0 0
+ 24 34 1 0 0 0 0
+ 24 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C
+ OpenBabel08191913513D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0522 -0.0811 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6526 -0.6524 -2.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4153 -2.7308 -2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2847 -4.1077 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1047 -2.7308 -2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.6279 -1.3765 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4614 -1.8617 -3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4614 -3.6090 -3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4614 -2.7218 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1[nH]cc(cc1Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.3190 2.0320 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2870 0.9390 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6560 0.9060 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4030 -0.2220 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8020 -1.4400 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3940 -1.4970 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6304 -2.7143 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3538 -3.4393 -1.0548 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1494 1.7987 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4708 -0.1544 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1cc(cc(c1=O)Cl)C(F)(F)F
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9050 -0.0014 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3955 1.8965 -3.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5484 -0.9127 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9750 -0.0014 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6589 0.0489 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4433 4.1235 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C
+ OpenBabel08191913513D
+
+ 52 53 0 0 0 0 0 0 0 0999 V2000
+ 1.0396 0.0706 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc(OCC(F)(F)F)nc(n1)N(C)C
+ OpenBabel08191913513D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ -2.2580 -0.0040 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9140 -0.0080 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1nc(OCC(F)(F)F)nc(n1)N
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9306 -0.0334 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7820 -1.6376 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3758 -3.0965 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8027 -4.4345 1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7770 -0.8997 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5577 -0.5674 1.1024 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8348 -4.2894 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2452 -5.7498 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6195 0.0338 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3626 1.1799 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+FC(COc1nc(N)nc(n1)N)(F)F
+ OpenBabel08191913513D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0950 0.0287 0.0126 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0067 -1.5686 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8104 -0.5140 -1.1814 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5649 -2.7870 -1.1521 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7111 -3.8242 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2131 -5.0539 -1.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8683 0.3984 -1.1856 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0016 -1.3685 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8123 -0.6482 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4248 0.4287 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2171 -5.1861 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5932 -5.8630 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NS(=O)(=O)c2c1cccc2C
+ OpenBabel08191913513D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
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+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCP(=O)(O)O
+ OpenBabel08191913513D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9731 -0.0285 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4831 -0.1350 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5869 -0.1350 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8398 -1.0449 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2333 -0.1454 3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1
+ OpenBabel08191913513D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
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+ -3.2524 1.3276 5.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(F)(F)F
+ OpenBabel08191913513D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+ 0.2470 -0.4336 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2730 -0.4336 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7163 0.8120 1.0563 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7163 -1.1812 0.1936 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7163 -0.9317 2.3511 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9570 0.0548 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C
+ OpenBabel08191913513D
+
+ 39 38 0 0 0 0 0 0 0 0999 V2000
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+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1
+ OpenBabel08191913513D
+
+ 32 34 0 0 1 0 0 0 0 0999 V2000
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+ 4 22 1 6 0 0 0
+ 4 2 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 17 31 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 19 20 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1
+ OpenBabel08191913513D
+
+ 41 45 0 0 1 0 0 0 0 0999 V2000
+ 1.0198 -0.0303 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3098 1.1578 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6543 2.3647 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0656 3.5227 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3354 4.7536 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4562 4.7946 -1.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.8913 4.7884 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1399 3.5035 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5546 2.2836 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7994 1.0648 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1640 -0.1017 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5124 -1.1585 1.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2114 -0.1529 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9679 1.0635 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6045 2.2290 2.2157 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3597 3.4500 2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0784 0.9680 3.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4389 -0.2284 4.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7510 -1.4058 3.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6484 -1.4175 3.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6704 6.2197 -1.9392 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.7538 6.0339 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4497 7.0392 -2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9281 7.1768 -2.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0198 -0.0303 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4998 2.4287 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2788 4.1560 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8589 4.9771 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4344 5.6027 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3755 3.3326 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3313 3.6239 3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9219 4.2822 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6406 1.8461 3.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2855 -0.2670 4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0796 -2.3208 4.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1268 -2.3292 2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8542 5.5746 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5898 5.4093 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8762 6.9870 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2749 7.7191 -2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8914 6.5545 -3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 26 1 0 0 0 0
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+ 6 7 1 0 0 0 0
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+ 7 29 1 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 16 30 1 0 0 0 0
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+ 21 22 1 1 0 0 0
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+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 22 39 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C
+ OpenBabel08191913513D
+
+ 35 36 0 0 1 0 0 0 0 0999 V2000
+ 1.5915 -0.8705 2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4450 -0.7523 1.2676 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.0908 -2.0150 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3377 -1.6671 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4092 -1.0923 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8735 0.1704 1.3812 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.6266 -0.1775 2.1957 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.9611 -1.1394 3.1852 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0908 1.0852 2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1626 1.6608 3.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4093 2.0079 2.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9450 0.7452 2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5154 1.2001 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4921 -0.1170 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5208 -0.7404 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5697 -1.8374 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8017 -0.1920 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2377 -3.0703 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9282 -2.1276 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8227 -1.8714 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5034 -1.5622 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4381 -1.3819 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7382 -1.7523 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3701 -1.9375 3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2451 2.0946 2.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7590 0.5153 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4611 2.0643 4.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3559 1.1937 4.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0790 2.8411 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9092 2.8580 2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0026 0.6322 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1336 -0.2949 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7167 0.7982 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1010 2.0831 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4764 1.4440 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 2 17 1 6 0 0 0
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+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 13 34 1 0 0 0 0
+ 13 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2
+ OpenBabel08191913513D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9214 -0.0371 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4481 -0.9645 -0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7911 -0.8022 -2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0574 -0.5125 -2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4404 -0.3046 -4.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6448 -0.0304 -4.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4224 -0.4157 -5.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0942 -0.7204 -4.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2533 -0.9222 -3.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4489 -1.1983 -2.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8786 -0.8347 -5.7308 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5445 -0.6382 -7.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7645 -0.3363 -7.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7655 -0.2220 -6.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9545 0.0803 -7.0483 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7757 0.1700 -8.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4250 -0.0809 -8.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9739 -0.0514 -10.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8626 0.2262 -11.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2004 0.4757 -10.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6545 0.4483 -9.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5647 -0.3177 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5647 0.9424 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9914 -0.0371 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7992 -0.4312 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2976 -0.7191 -7.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8428 0.2190 -6.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0556 -0.2426 -10.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8825 0.6906 -11.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6858 0.6416 -9.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 29 1 0 0 0 0
+ 21 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N1[C@@H]2[C@H]1c1cscc1-c1c2csc1
+ OpenBabel08191913513D
+
+ 20 23 0 0 1 0 0 0 0 0999 V2000
+ 0.9340 -0.0342 -0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4440 -1.4174 -0.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.3947 -0.2967 0.4564 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.2816 -0.2663 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3539 0.7895 2.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2260 0.3138 4.0715 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0689 -1.0798 4.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0789 -1.4326 2.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0533 -2.6831 1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2839 -2.7221 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3531 -3.9890 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2130 -5.0915 0.8316 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0373 -4.3768 2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9540 -0.0342 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7077 -2.0883 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0580 0.6404 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4906 1.8188 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0394 -1.7433 4.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5179 -4.0981 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1930 -4.8342 3.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 15 1 6 0 0 0
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+ 11 12 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC
+ OpenBabel08191913513D
+
+ 43 43 0 0 1 0 0 0 0 0999 V2000
+ 0.3891 4.0386 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7086 3.0823 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9345 3.2841 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5718 3.0103 -2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0651 1.5839 -2.2884 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4549 1.5839 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9282 0.8738 -3.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5852 -0.4928 -3.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1455 -1.0804 -2.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0918 -1.2528 -4.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6185 -0.6249 -5.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7776 -0.5032 -6.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2528 -0.8791 -7.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5865 -0.8326 -7.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4666 -0.4099 -6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0315 -0.0241 -5.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6656 -0.0940 -5.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0254 0.4018 -3.7208 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1616 -0.3831 -7.1263 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5718 0.9896 -3.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0651 -0.4368 -3.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6444 3.8459 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2521 3.8966 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0435 5.0466 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3629 2.0743 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9639 3.2749 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7072 2.6108 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2802 4.2920 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4348 3.1524 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7991 3.6835 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4218 0.9980 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8115 2.5920 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8115 1.1107 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1618 -1.2528 -4.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7351 -2.2610 -4.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5702 -1.2111 -8.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9496 -1.1242 -8.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7145 0.3063 -4.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6418 0.9896 -3.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2151 1.5755 -4.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4218 -1.0227 -2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4218 -0.8551 -4.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0049 -0.4368 -3.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 20 39 1 0 0 0 0
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+ 21 41 1 0 0 0 0
+ 21 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O
+ OpenBabel08191913513D
+
+ 68 67 0 0 1 0 0 0 0 0999 V2000
+ 0.9020 0.0185 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3953 0.3121 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8853 -0.7207 -2.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3953 -0.4368 -3.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9020 0.9247 -4.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3366 2.0927 -4.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8432 3.4542 -4.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0373 4.2835 -3.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9430 4.5876 -2.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2101 4.1176 -3.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1507 5.4753 -1.7632 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.1709 4.8344 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2043 3.4516 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9018 2.9533 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7509 3.6569 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+F[C@H](C(C(Cl)(F)F)(F)F)Cl
+ OpenBabel08191913513D
+
+ 11 10 0 0 1 0 0 0 0 0999 V2000
+ 2.6757 0.2329 -1.2311 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2323 -0.0212 -0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.1243 -1.4535 0.0426 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 7 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(N)c(cc1/N=N/c1ccccc1)C
+ OpenBabel08191913513D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+ 0.2008 -0.8241 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9600 -2.2733 2.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5979 -2.1322 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9123 -1.5132 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7955 -1.0687 -1.6502 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3021 -1.1837 -3.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6852 -1.0017 -3.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1974 -1.4133 -4.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3867 -1.6987 -5.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0019 -1.5858 -5.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4746 -1.4710 -4.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5329 -3.2162 4.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5973 -2.4900 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3292 -0.5553 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2549 -1.4922 -4.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7778 -2.0200 -6.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3466 -1.5864 -6.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8092 -3.9678 4.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7762 -2.6638 4.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4166 -3.6809 3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl
+ OpenBabel08191913513D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ 0.1701 0.9619 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2439 3.1973 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9455 0.4691 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6431 1.7269 3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1885 -0.5695 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9183 4.6301 2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8534 4.2206 5.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1663 0.2482 4.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1331 0.7891 5.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4083 2.4422 6.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O
+ OpenBabel08191913513D
+
+ 44 45 0 0 1 0 0 0 0 0999 V2000
+ 0.9635 -0.0420 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7827 -4.0476 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5699 0.9128 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4047 3.5426 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1833 3.3115 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7736 2.0120 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4265 4.3995 -1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2605 -4.9815 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6132 -2.3410 -2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4199 -0.8054 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4199 -1.1622 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4112 0.3480 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1168 2.6387 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1682 1.8415 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4537 4.2750 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3194 5.5919 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@H]1C(=O)NC(C)(C)C)C
+ OpenBabel08191913513D
+
+ 66 69 0 0 1 0 0 0 0 0999 V2000
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+ 0.3761 0.9740 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1439 0.9740 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8234 -0.1906 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0626 -1.4910 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0269 -2.4469 2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO
+ OpenBabel08191913513D
+
+ 37 36 0 0 0 0 0 0 0 0999 V2000
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+ 20 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O
+ OpenBabel08191913513D
+
+ 45 46 0 0 1 0 0 0 0 0999 V2000
+ 0.9318 0.0721 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC[C@@H](C(=O)O)N.[K+].O
+ OpenBabel08191913513D
+
+ 23 20 0 0 1 0 0 0 0 0999 V2000
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+ -1.7827 -2.6637 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4357 -0.3040 -3.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7957 0.4068 -2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1nccc2c1[nH]c1c2cccc1.Cl
+ OpenBabel08191913513D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9795 -0.0521 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3478 2.4127 0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9130 3.7348 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4061 4.0237 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3335 2.9872 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8989 1.6351 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9463 0.8203 -0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0908 1.4943 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7716 2.9290 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8127 3.8551 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0756 3.3980 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3572 2.0746 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4182 1.1308 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9849 0.0583 -0.0799 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6228 -0.6005 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7304 5.0423 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8816 -0.1976 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6137 4.9061 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8723 4.1029 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3725 1.7705 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6895 0.0965 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN1CCO[C@H](C1)O
+ OpenBabel08191913513D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ 0.9352 -0.0724 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1613 -0.0724 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0435 -1.5088 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5259 -3.3463 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0693 -1.1726 -4.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6979 0.5031 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3860 0.3555 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2494 -2.2870 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2
+ OpenBabel08191913513D
+
+ 62 64 0 0 1 0 0 0 0 0999 V2000
+ -3.7190 -0.2860 -0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4330 -1.5250 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4510 -2.3770 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3520 -3.5220 -0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -3.0471 0.8863 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1659 5.7709 3.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3600 6.6847 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6035 5.4842 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4073 4.6525 3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0628 3.2905 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7708 3.2149 2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3960 2.2705 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 26 62 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O
+ OpenBabel08191913513D
+
+ 78 83 0 0 0 0 0 0 0 0999 V2000
+ 0.9474 -0.0651 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9015 7.1139 3.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6983 13.6843 5.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9322 14.1485 3.3982 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 51 78 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C
+ OpenBabel08191913513D
+
+ 45 46 0 0 1 0 0 0 0 0999 V2000
+ 3.0985 3.3523 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3866 0.8235 2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0985 1.0726 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7419 2.9532 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3115 3.1913 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3115 3.0203 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3115 4.6118 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5048 4.4929 3.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9219 4.3331 4.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5048 2.0420 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9219 1.2593 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9219 1.8823 4.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7992 0.8166 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1724 0.7013 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6857 0.0211 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1685 1.0726 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7419 0.4697 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7419 0.6735 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 2 23 1 0 0 0 0
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+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO
+ OpenBabel08191913513D
+
+ 71 75 0 0 1 0 0 0 0 0999 V2000
+ 2.1280 6.1124 5.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0938 4.7124 5.9392 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8701 4.0411 5.6776 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.5408 3.4438 5.6630 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3695 4.1126 6.6763 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1573 3.6525 4.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1559 5.1470 3.9461 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.1813 5.6464 4.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7926 5.5204 5.2929 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.0358 6.2697 6.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6758 5.3438 2.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9883 4.5446 1.6880 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.1853 3.0936 2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6523 2.7147 1.8841 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.5008 3.6992 2.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 40 71 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3
+ OpenBabel08191913513D
+
+ 47 51 0 0 0 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.3913 0.0045 3.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.8356 1.8455 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2C(=O)c2c1ccc(c2O)C
+ OpenBabel08191913513D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1
+ OpenBabel08191913513D
+
+ 46 48 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC[C@H]1CO1
+ OpenBabel08191913513D
+
+ 19 19 0 0 1 0 0 0 0 0999 V2000
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+ 6 7 1 0 0 0 0
+ 6 18 1 0 0 0 0
+ 6 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1
+ OpenBabel08191913513D
+
+ 38 44 0 0 1 0 0 0 0 0999 V2000
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+ 25 26 1 0 0 0 0
+ 25 38 1 6 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1N)N
+ OpenBabel08191913513D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+]
+ OpenBabel08191913513D
+
+ 21 20 0 0 1 0 0 0 0 0999 V2000
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+ 0.8870 1.9610 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5397 0.9749 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6803 -0.4500 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1044 3.4856 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5391 2.1743 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8970 2.3565 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 13 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=C1CCCC1)[O-]
+ OpenBabel08191913513D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9644 0.0872 -0.0336 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 3.1823 -3.5885 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3231 -2.5524 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 1 -1 2 1 8 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+]
+ OpenBabel08191913513D
+
+ 64 66 0 0 1 0 0 0 0 0999 V2000
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+M CHG 1 37 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1
+ OpenBabel08191913513D
+
+ 40 45 0 0 1 0 0 0 0 0999 V2000
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+ 4.9469 7.8602 -4.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C
+ OpenBabel08191913513D
+
+ 49 50 0 0 1 0 0 0 0 0999 V2000
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+ 7.0875 -3.6145 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5421 4.8641 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8846 5.8705 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8846 4.3012 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5421 5.0333 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8846 4.5897 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8846 6.0398 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N
+ OpenBabel08191913513D
+
+ 28 28 0 0 1 0 0 0 0 0999 V2000
+ -0.8310 2.0718 -0.9143 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8310 1.3504 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0112 1.2804 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3243 0.6841 1.0588 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.7024 0.7443 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4330 1.7141 -0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3351 -0.3553 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2915 -0.8955 -2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0187 -1.9035 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2802 -2.3699 -3.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2596 -1.8255 -2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9637 -0.8175 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0085 -0.2517 -0.6766 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5634 -2.2158 -2.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8143 -0.7007 1.1143 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0555 2.5248 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6810 1.2231 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5524 1.5358 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5523 -0.2099 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2907 -0.5171 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7878 -2.3136 -3.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5245 -3.1599 -3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9660 -0.5775 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8088 0.4845 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2316 -1.7812 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8343 -0.7007 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4743 -1.2145 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 4 18 1 1 0 0 0
+ 4 5 1 0 0 0 0
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+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCC[C@H](N)C
+ OpenBabel08191913513D
+
+ 18 17 0 0 1 0 0 0 0 0999 V2000
+ -0.9748 0.6164 -0.5275 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4648 -0.3413 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9581 0.0605 -2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5619 0.0605 -2.9048 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0519 1.2205 -2.1463 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0686 0.1400 -4.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0452 0.6164 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3148 1.5507 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1081 -1.3214 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5348 -0.3413 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3148 -0.6366 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3148 1.0406 -3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9186 -0.8397 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9149 1.5857 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2168 0.9504 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1386 0.1400 -4.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7119 -0.7043 -4.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7119 1.0403 -4.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc(C)c2c(c1)[nH]c1c2cccc1
+ OpenBabel08191913513D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9742 -0.0612 0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2392 1.1673 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6728 2.3566 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0519 3.5366 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5370 4.8269 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0313 3.5574 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4814 2.3486 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8118 1.1506 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5192 2.6042 2.3934 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8380 3.9041 2.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9034 4.6002 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0303 5.9869 1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0079 6.6379 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8624 5.9861 2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8045 4.6646 3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4642 -0.9137 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9942 -0.0612 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2552 5.2600 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8398 5.5123 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3680 4.6167 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1305 0.2269 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0118 1.8915 2.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3661 6.5230 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1069 7.6965 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6153 6.5508 3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5024 4.1937 3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 12 23 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2
+ OpenBabel08191913513D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
+ -2.2424 -1.6414 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7883 -1.0840 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8124 -1.7804 2.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2720 0.3451 1.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7779 1.0945 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3113 1.1138 0.0187 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.8424 -0.3038 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7925 1.7180 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0351 1.6587 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7728 1.0192 2.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7992 2.3542 3.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5580 2.6261 4.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5373 3.3303 5.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7018 3.7472 4.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9602 3.4878 3.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9910 2.7807 2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9398 2.3734 1.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5812 -2.5819 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2020 0.3451 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4349 0.6291 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6622 1.6904 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5663 0.0980 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5133 -1.2583 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2840 -0.4156 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9035 0.2208 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0509 1.7597 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6591 2.3059 5.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3891 3.5582 6.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4269 4.2882 5.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8649 3.8162 3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6703 2.5440 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 4 19 1 6 0 0 0
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+ 6 8 1 0 0 0 0
+ 6 21 1 6 0 0 0
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+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
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+ 12 13 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 28 1 0 0 0 0
+ 14 15 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/C=O
+ OpenBabel08191913513D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0131 -0.0297 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5064 -0.7553 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2757 -1.8604 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7823 -2.5860 -2.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5130 -3.6184 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6565 -0.5278 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6565 0.9790 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0831 -0.0297 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7649 -0.3968 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5342 -2.2189 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5238 -2.2275 -3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl
+ OpenBabel08191913513D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0766 0.0619 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3416 1.3336 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7462 2.3189 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0842 3.5203 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0256 3.7727 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4369 2.7371 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7141 1.5279 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5384 2.9614 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2057 4.1833 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7368 5.1761 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6833 4.9264 -0.3023 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.2363 5.9470 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4268 6.4007 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5125 6.6317 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9528 5.6756 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3261 4.4804 2.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9496 -0.0355 -0.0788 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5666 -0.8204 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 11 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C
+ OpenBabel08191913513D
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-]
+ OpenBabel08191913513D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 11 1 21 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C
+ OpenBabel08191913513D
+
+ 38 39 0 0 1 0 0 0 0 0999 V2000
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3
+ OpenBabel08191913513D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ 4.3320 1.2250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)C)N
+ OpenBabel08191913513D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9306 0.0625 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1956 -0.6092 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9854 -1.3576 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5818 -3.1755 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4847 -2.9416 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7753 -3.1956 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4357 -3.4169 4.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4204 -2.5587 5.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC
+ OpenBabel08191913513D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9282 0.0632 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C
+ OpenBabel08191913513D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0639 -0.0196 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2712 2.1217 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5853 5.0633 -4.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2646 5.7957 -5.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1
+ OpenBabel08191913513D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+]
+ OpenBabel08191913513D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
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+M CHG 1 25 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N
+ OpenBabel08191913513D
+
+ 64 68 0 0 1 0 0 0 0 0999 V2000
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+ 39 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4
+ OpenBabel08191913513D
+
+ 31 35 0 0 1 0 0 0 0 0999 V2000
+ 4.6030 -0.0820 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br
+ OpenBabel08191913513D
+
+ 44 43 0 0 1 0 0 0 0 0999 V2000
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+ 2 24 1 1 0 0 0
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+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N
+ OpenBabel08191913513D
+
+ 32 34 0 0 1 0 0 0 0 0999 V2000
+ -0.1833 0.1304 -2.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9658 -1.9069 -1.5673 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.7210 -0.0126 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6751 -1.6957 -2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0028 -2.2478 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3222 -3.1447 -4.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1673 -6.6982 -7.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2664 -8.6011 -8.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3146 -9.4634 -7.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4209 -8.3849 -4.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0631 -9.3655 -5.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C[C@H](C(=O)O)O
+ OpenBabel08191913513D
+
+ 15 14 0 0 1 0 0 0 0 0999 V2000
+ -3.4882 0.3419 -2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1713 0.8482 -2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8546 1.4704 -3.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1403 0.6460 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6470 1.2963 -0.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1403 0.5156 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0074 0.2018 2.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1665 0.4749 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9963 -0.4013 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2131 1.0913 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2903 2.3037 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6614 -0.3093 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4003 0.3548 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCc1ccccc1OC[C@@H](CNC(C)C)O
+ OpenBabel08191913513D
+
+ 41 41 0 0 1 0 0 0 0 0999 V2000
+ 1.0230 0.0494 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1772 0.6493 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6839 -0.0541 2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0610 0.6781 3.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0644 -0.0678 4.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0749 -1.3869 4.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7601 -2.0532 3.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6119 -1.3794 2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3797 -2.1070 1.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2256 -1.4171 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4848 -0.6182 -0.5051 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.7206 0.3855 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5714 1.2977 0.7016 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7994 2.2683 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9644 1.5298 3.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3168 -1.9063 5.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3891 -0.7531 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0596 -2.1236 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6070 0.9479 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8367 -0.1344 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7264 0.7616 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6858 2.8307 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0780 0.9674 3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1304 2.2363 3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8009 0.8659 3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4950 3.7314 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7771 3.9180 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2753 2.6491 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5489 0.6922 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl
+ OpenBabel08191913513D
+
+ 63 64 0 0 0 0 0 0 0 0999 V2000
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+ -1.8321 2.3707 -5.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 36 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C\C(=O)O.[Na+].[Na+]
+ OpenBabel08191913513D
+
+ 14 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0456 0.0685 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3356 1.0447 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1046 -0.9354 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7400 -1.8091 1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9109 -0.0194 0.0410 Na 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.7194 1.7803 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9346 0.1095 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 9 1 10 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-]
+ OpenBabel08191913513D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9077 0.0370 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4343 -1.1439 -0.6412 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5114 -3.5506 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3781 -2.0696 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0301 -3.3206 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7241 -4.0886 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9868 -3.7858 3.0242 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.6581 -4.9400 3.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3138 -2.9296 4.0426 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ -0.8681 -4.4404 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4830 -1.2041 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6715 -1.2618 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 12 1 14 -1 15 1 17 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C
+ OpenBabel08191913513D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
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+ -2.2715 1.2568 2.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.7917 5.2720 8.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.4407 4.7647 10.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1
+ OpenBabel08191913513D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
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+ -2.0781 -1.8623 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1665 1.0865 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1
+ OpenBabel08191913513D
+
+ 39 43 0 0 1 0 0 0 0 0999 V2000
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+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-]
+ OpenBabel08191913513D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 23 1 25 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1
+ OpenBabel08191913513D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
+ 0.9251 0.0627 0.0213 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0115 -0.8811 -2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7448 -0.5125 -3.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5077 0.8180 -3.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8080 1.0773 -4.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6410 0.1562 -4.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3155 -1.1433 -4.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1029 -1.4652 -3.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0617 0.5551 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4073 -2.2482 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1803 -4.5074 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5252 -4.9553 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9505 -3.0466 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1452 -0.7737 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1966 0.8043 -3.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5465 -1.6303 -3.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7530 -1.2599 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2520 1.5805 -3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1520 2.0903 -4.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5231 0.4130 -5.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0152 -1.9208 -4.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1608 -2.4928 -3.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 30 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O(C[C@@H]1OC1)CCOC[C@@H]1OC1
+ OpenBabel08191913513D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ 1.0595 -0.0792 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5862 -0.1408 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0928 -1.4135 2.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1995 -2.0908 1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8893 -2.8325 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4795 -0.0792 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9862 -0.0133 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5128 1.1757 -2.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0928 1.1757 -2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5862 -0.0311 -2.8062 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4586 -1.4037 -2.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3926 -1.2171 -3.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9428 0.7087 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4838 -0.1408 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9021 -1.0179 2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6310 -3.7753 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1965 -3.0099 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8362 0.7703 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8361 -0.9752 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0562 -0.0133 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6295 -0.8628 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7362 1.1293 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7362 2.0716 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0463 0.6834 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5032 -1.6893 -4.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4532 -1.2483 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 10 12 1 0 0 0 0
+ 10 24 1 6 0 0 0
+ 11 12 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1
+ OpenBabel08191913513D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 0.9373 -0.0143 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2273 1.0236 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8627 1.9524 -1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2927 1.0236 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9722 1.2860 -1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3512 1.5469 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0383 1.2321 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3088 0.9162 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9441 0.7719 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5582 1.2216 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2249 1.5317 -1.5805 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6448 1.5218 -1.5718 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3330 0.9874 -2.6426 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6560 1.0160 -2.6788 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3648 1.5475 -1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7421 2.1005 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3565 2.0930 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7525 2.5982 0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.4958 2.6584 0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.9635 2.6613 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.6555 3.8601 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.0560 3.7203 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.7165 2.5882 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.9685 1.4436 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.5956 1.4968 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9373 -0.0143 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4973 1.2911 -2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8738 2.0330 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8080 0.7793 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4012 0.4540 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0860 0.9620 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0293 3.0650 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.6191 4.5927 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -15.7798 2.5676 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.4595 0.4929 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.0307 0.5915 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 24 35 1 0 0 0 0
+ 25 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#CC(/N=N/C(C#N)(C)C)(C)C
+ OpenBabel08191913513D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.9570 -0.0090 0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8410 -0.0130 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6130 -0.0040 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8087 -0.0236 -1.8908 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3306 0.9096 -2.6088 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5263 0.8900 -4.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7914 0.8987 -4.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8016 0.8944 -5.2956 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2869 -0.3695 -4.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3354 2.1155 -4.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2300 1.2560 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2800 -1.2290 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7305 -1.2390 -4.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2460 -0.3909 -4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4142 -0.3562 -5.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2890 2.1021 -4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8083 3.0054 -4.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4746 2.0958 -5.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2823 1.2713 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0614 1.2492 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7762 2.1253 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8332 -2.1191 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1482 -1.2005 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3250 -1.2238 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 12 22 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC(=O)O.[Na+]
+ OpenBabel08191913513D
+
+ 12 10 0 0 0 0 0 0 0 0999 V2000
+ 1.0291 -0.0716 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5224 -1.5001 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0291 -2.3135 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2032 -2.8617 1.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4251 -2.4607 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9749 -0.0559 -0.0790 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.6724 0.3614 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6724 0.5009 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0991 -0.0716 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5476 -1.5001 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8791 -1.9331 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7585 -2.9959 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 12 1 0 0 0 0
+M CHG 1 6 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O
+ OpenBabel08191913513D
+
+ 42 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9459 -0.0646 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4559 -1.4375 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3892 -1.7628 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2376 -3.1251 2.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7505 -4.2795 2.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5590 -2.7332 3.4870 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0640 -1.5945 2.9404 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4753 -1.0732 1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9053 -0.0062 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2265 -0.9302 3.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1312 -0.5174 4.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3758 -0.1967 5.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4835 0.0530 4.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4905 -0.3167 3.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3456 -0.7634 2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0217 -3.4563 4.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8110 -2.4850 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1975 -2.0245 -2.4717 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8309 -0.6985 -2.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5673 -3.1151 -3.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5029 -1.8522 -2.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0944 0.0304 -0.0126 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0215 0.0935 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5892 0.5547 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5892 0.3155 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0159 -0.0646 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2945 -4.2525 3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2200 -5.2058 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4327 -4.1928 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2008 -0.4473 5.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4229 -0.1535 6.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3300 0.5195 5.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4005 -0.2572 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3560 -0.9787 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3064 -4.4508 4.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2321 -3.4970 5.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8634 -2.9475 5.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8750 -2.5928 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3682 -3.4120 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8418 -1.5978 -3.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6882 -0.5614 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0215 0.0935 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 17 1 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 17 39 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+M CHG 1 22 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br
+ OpenBabel08191913513D
+
+ 18 18 0 0 1 0 0 0 0 0999 V2000
+ 3.5216 0.4730 1.7581 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8755 0.0356 -0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3883 1.0773 -1.0397 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.7353 2.6804 -0.6252 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9350 0.6827 -2.4487 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9775 0.7119 -2.5440 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4449 -0.7255 -2.7642 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9575 -1.6395 -1.7802 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3877 -1.3473 -0.4490 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.3463 -1.3670 -0.3758 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5808 -3.4379 -2.2480 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8069 -1.2703 -4.5356 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8055 0.0356 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4571 1.1131 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3333 1.3755 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5149 -0.7279 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8906 -1.5579 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9986 -2.0847 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 2 13 1 6 0 0 0
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+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 18 1 1 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl[C@H]1O[C@H]1CBr
+ OpenBabel08191913513D
+
+ 10 10 0 0 1 0 0 0 0 0999 V2000
+ 2.7524 0.0074 1.6842 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7522 0.0074 -0.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.5175 0.7729 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5172 -0.7578 -1.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.5919 -1.8328 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7915 -3.5567 -0.6987 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6822 0.0074 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9821 -1.2929 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0287 -1.9006 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3485 -1.5805 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC
+ OpenBabel08191913513D
+
+ 42 42 0 0 0 0 0 0 0 0999 V2000
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+ 18 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOS(=O)(=O)C
+ OpenBabel08191913513D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0796 -0.0542 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](CC[S@](=O)(=N)C)N
+ OpenBabel08191913513D
+
+ 23 22 0 0 1 0 0 0 0 0999 V2000
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+ -5.6181 -2.2998 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3334 -1.3276 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8416 0.2169 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1836 0.8012 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8316 -0.1759 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2595 -0.9391 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7576 0.5288 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7576 -0.6953 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 10 20 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=CC(=O)NCC(=O)NN
+ OpenBabel08191913513D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9320 -0.0724 -0.0116 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2029 -0.0724 -0.0116 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.5186 -0.0724 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2786 -1.2613 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5495 -1.2613 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5436 -2.4111 1.0999 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0736 -2.4111 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5669 -3.5910 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8363 -4.4743 0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9220 -3.7106 -1.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7384 -2.7237 -1.7482 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0536 0.7645 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0536 -3.2090 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7169 -2.4917 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7169 -1.5000 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5820 -4.5023 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2284 -2.2912 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9848 -2.0113 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 11 18 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1cccc(c1)N
+ OpenBabel08191913513D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0749 -0.0660 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5682 0.9033 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1625 0.4824 -2.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9233 2.3275 -0.9823 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1910 2.6990 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5403 4.0550 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8418 4.4351 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8176 3.4636 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4873 2.1079 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1933 1.7370 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5141 1.0831 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7182 -1.0507 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1449 -0.0660 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2070 3.0382 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7916 4.8039 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0986 5.4727 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8231 3.7565 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9494 0.6985 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4709 1.3608 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2698 0.0942 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cccc(c1C)N.Cl.Cl
+ OpenBabel08191913513D
+
+ 23 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0628 0.0641 0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3278 -1.1986 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7607 -1.5007 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0824 -2.8691 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8855 -3.6689 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0213 -3.2682 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6842 -2.0708 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8764 -1.7743 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2053 -4.0882 2.4859 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0688 -0.0721 -0.0084 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5528 0.9403 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0828 0.0641 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3255 -0.7363 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4566 -3.2693 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4234 -4.5858 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5593 -1.7554 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6176 -2.5350 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2915 -0.8236 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3059 -4.9621 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8736 -3.7832 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3988 -0.0721 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2487 0.0028 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N
+ OpenBabel08191913513D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ -1.6977 -2.0332 1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7441 -0.9660 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1787 0.1737 1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2375 -1.1848 -0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.7275 -0.1044 -1.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0070 -1.8880 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5941 -2.1252 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5870 -2.9839 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7475 -0.1044 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3875 0.7920 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F
+ OpenBabel08191913513D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9414 -0.0624 -0.0517 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2123 -0.0624 -0.0517 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.2182 1.1907 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8632 2.3492 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5696 3.5199 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6258 3.4825 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3044 1.2018 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1970 2.3769 -2.2418 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.5468 1.3472 -2.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8965 3.5384 -2.4383 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.3274 4.6253 -0.9288 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0321 2.3538 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2861 4.4323 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5877 0.3024 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 1 -1 2 1 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C
+ OpenBabel08191913513D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0547 -0.0554 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5814 1.0753 0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5880 1.2388 3.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1058 1.6704 3.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3017 1.8591 2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7032 2.2864 5.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3557 2.4726 6.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4978 2.1666 8.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1262 3.8412 8.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3523 3.0165 7.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 32 1 0 0 0 0
+ 22 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O
+ OpenBabel08191913513D
+
+ 40 39 0 0 1 0 0 0 0 0999 V2000
+ 1.0196 0.0819 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5129 -0.0866 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2419 -4.6201 -3.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2648 -5.9368 -3.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6192 -6.8869 -4.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9966 -9.1536 -5.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4899 -10.4703 -5.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 39 1 0 0 0 0
+ 18 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC/C=C/Cl
+ OpenBabel08191913513D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9631 0.0849 -0.0378 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7431 0.0849 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2498 -0.2040 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0319 -1.2930 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6252 -1.6313 3.2397 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0998 -0.6691 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0998 1.0423 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9913 0.4492 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2904 -1.9462 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccccc1c1ccccc1.Cl
+ OpenBabel08191913513D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9920 2.5233 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8123 3.4242 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3197 4.7172 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1926 4.9958 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3757 4.0369 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8064 2.7930 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9756 -0.0892 0.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.0004 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3331 3.1658 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9721 5.5254 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7277 5.9222 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9710 4.2584 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0211 2.0347 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -0.0892 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 21 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 22 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@H](C(=O)O)CS/C=C/Cl
+ OpenBabel08191913513D
+
+ 18 17 0 0 1 0 0 0 0 0999 V2000
+ 1.0704 0.6838 -2.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5804 1.0462 -0.9659 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0871 0.0358 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3317 0.0996 0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2849 -0.9468 0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9396 1.0462 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5430 1.4925 0.6812 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9396 0.2892 1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1575 -0.7480 1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4358 -1.9313 2.6773 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7307 -0.2461 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0904 0.6842 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9371 2.0214 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6993 -1.5885 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2963 1.7576 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2963 0.0711 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1981 0.3937 2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1010 -0.8524 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 13 1 1 0 0 0
+ 2 3 1 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 15 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 17 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC1Cc2cccc3c2c(C1)ccc3.Cl
+ OpenBabel08191913513D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0211 -0.0793 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5311 0.6034 -1.2632 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9389 0.6034 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3135 -0.4936 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1528 -0.3702 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5571 -1.4730 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3561 -1.3054 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7631 -0.0680 2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3749 1.0756 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5644 0.9187 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1578 2.0488 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3137 1.8455 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5674 3.3083 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3663 3.4501 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7676 2.3697 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0457 0.0318 -0.0831 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6645 -1.0881 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6645 0.4325 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0911 -0.0793 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8711 1.5650 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4645 0.4764 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9524 -1.0035 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4143 -0.9876 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2533 -2.4549 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6598 -2.1667 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3773 0.0313 3.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3888 2.3056 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8452 2.2618 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2677 4.1734 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6742 4.4293 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3813 2.5084 3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3757 0.0318 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
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+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+ 13 14 1 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1
+ OpenBabel08191913513D
+
+ 19 22 0 0 1 0 0 0 0 0999 V2000
+ 2.5730 0.8260 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7010 -0.5360 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5740 -1.3260 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3070 -0.7640 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1840 0.5950 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3150 1.3890 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1690 1.2480 -0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.1640 1.0580 0.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3710 0.3100 -0.3910 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.0710 -1.1280 -0.4440 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.8820 -1.6750 0.2130 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7919 -1.3383 -1.8203 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4445 1.4417 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6730 -0.9777 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6771 -2.3799 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7788 2.0988 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1901 0.2203 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9133 -1.6305 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0984 -1.8203 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 16 1 6 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 17 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 18 1 1 0 0 0
+ 11 12 1 0 0 0 0
+ 11 19 1 1 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C
+ OpenBabel08191913513D
+
+ 45 48 0 0 1 0 0 0 0 0999 V2000
+ 0.9449 0.0578 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4383 -0.8807 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9449 -0.4120 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4549 0.9488 2.7599 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6508 1.3315 3.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7447 2.6704 3.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3038 3.2038 2.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0982 2.1748 2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2194 2.5051 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4660 3.8565 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6613 4.8673 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5520 4.5650 2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3339 5.4082 3.1896 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9985 4.9372 4.3702 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7069 3.5920 4.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7576 9.6176 2.4322 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6430 8.6128 1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0668 9.0286 3.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2422 7.8359 3.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4906 6.6009 3.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8598 8.0231 2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 1.0483 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 -0.2722 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0149 0.0578 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6317 -0.8807 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7949 -1.8713 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5883 -1.0727 3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0149 -0.4120 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3330 0.6582 3.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8579 1.7528 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3198 4.1367 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9088 5.8908 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0861 5.6351 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7261 5.6636 4.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0502 3.1962 5.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5523 3.7257 3.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3651 8.2922 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0626 7.7732 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1458 9.0416 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4223 9.7600 4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7889 8.7079 4.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2664 6.4691 4.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6496 7.4228 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7969 7.7254 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9088 9.0528 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 2 25 1 0 0 0 0
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+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+ 17 39 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 40 1 0 0 0 0
+ 18 41 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 42 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 21 44 1 0 0 0 0
+ 21 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc2c1[nH]nc2
+ OpenBabel08191913513D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0794 0.0427 0.0433 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4494 0.0427 0.0433 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0625 -0.8070 0.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1844 1.0614 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7587 2.3613 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3499 3.3630 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3606 3.1283 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7954 1.8050 -2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2161 0.7954 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8465 -0.3609 -1.9632 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7962 -0.1630 -2.9334 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7700 1.1259 -3.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9761 2.6160 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9916 4.3658 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7883 3.9141 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6397 -1.2657 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4006 1.5994 -3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 10 16 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 17 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cc2ccccc2cc1O
+ OpenBabel08191913513D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0452 0.0645 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3352 -1.1609 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9707 -2.2577 -0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1848 -1.1609 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8596 -2.0586 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2660 -2.1017 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9885 -3.0464 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3471 -3.0866 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0496 -2.1956 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3881 -1.2668 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9771 -1.1814 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2564 -0.2173 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8864 -0.2276 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2073 0.7003 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0452 0.0645 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3137 -2.7464 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4559 -3.7371 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8774 -3.7984 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1181 -2.2414 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9478 -0.5930 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7773 0.4959 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2075 0.7153 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 4 13 2 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 9 19 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913513D
+
+ 32 32 0 0 1 0 0 0 0 0999 V2000
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+ 5.8152 4.5230 6.3161 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7044 -1.4760 3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8024 3.2042 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4785 2.1048 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5689 4.3194 4.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0209 4.5679 6.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4626 4.1276 3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 19 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C
+ OpenBabel08191913513D
+
+ 52 54 0 0 1 0 0 0 0 0999 V2000
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+ 2.8579 -3.4392 -4.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8917 -1.5951 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1088 -4.1813 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5354 -5.1662 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1088 -5.8957 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 50 1 0 0 0 0
+ 30 51 1 0 0 0 0
+ 30 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl
+ OpenBabel08191913513D
+
+ 42 41 0 0 1 0 0 0 0 0999 V2000
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+ 0.2399 0.9730 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC(=C(C)C)Cl
+ OpenBabel08191913513D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+ 2.3199 0.0155 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0799 -0.6693 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2003 -1.3541 2.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1899 -1.4712 2.3550 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8549 0.4975 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8155 -2.1297 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8155 -0.6374 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5050 -1.7771 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9418 -0.4388 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9418 1.0535 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2523 -0.0862 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F
+ OpenBabel08191913513D
+
+ 20 19 0 0 1 0 0 0 0 0999 V2000
+ -3.4486 -0.2195 -1.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7916 0.9258 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2850 2.2975 -1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7916 2.6239 -0.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.2850 1.5787 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7650 1.5787 0.7079 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.2583 0.4069 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6317 0.0695 2.6138 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0435 -0.6447 0.7475 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1707 0.6469 2.2598 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1716 3.1015 1.4131 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3216 1.4661 -0.5410 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7283 1.8643 1.9288 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7283 0.3784 0.3447 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1983 4.2302 0.2135 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1216 2.6239 -0.2725 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9550 2.2975 -1.6679 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7283 3.2120 -2.5258 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7819 -1.1219 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-]
+ OpenBabel08191913513D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 1.7970 -0.4989 7.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0018 -2.0164 9.6465 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.6524 -5.7227 6.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5243 -4.5899 9.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8014 -0.3069 7.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1179 0.0445 6.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6759 -0.1870 8.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+M CHG 6 1 -1 2 1 12 1 20 1 22 -1 23 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2
+ OpenBabel08191913513D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1930 -1.0560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 1.0350 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4583 -1.7771 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4501 -3.0479 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7184 -3.7910 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7392 -3.4173 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5429 -2.3484 -1.6989 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9619 -4.1169 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1437 -5.2014 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1363 -5.6359 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9129 -4.9210 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9286 -5.3504 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1406 -6.4325 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3387 -7.1503 2.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3160 -6.7595 1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6124 1.6888 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6003 1.6677 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3444 0.3573 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1109 -1.6057 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0135 -2.8049 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0203 2.1048 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6367 1.6772 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 1.6322 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2709 -2.0544 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7501 -3.7906 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0692 -5.7365 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0020 -4.8193 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3804 -6.7339 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4860 -8.0053 3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2345 -7.3070 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 27 1 0 0 0 0
+ 8 28 1 0 0 0 0
+ 8 29 1 0 0 0 0
+ 8 30 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 17 2 0 0 0 0
+ 12 13 1 0 0 0 0
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+ 13 31 1 0 0 0 0
+ 14 15 1 0 0 0 0
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+ 15 16 2 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3c4c(-c2c1)cccc4ccc3
+ OpenBabel08191913513D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
+ 3.6990 0.7000 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7000 -0.7000 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4880 -1.4140 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2930 -0.7210 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1040 -1.1670 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9090 -0.0000 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0890 1.1710 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3060 0.7090 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4890 1.4210 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7260 2.3830 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1340 2.4280 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9360 1.2870 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2960 0.0060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9100 -1.2850 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1470 -2.4250 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7250 -2.3940 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6291 1.2290 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6266 -1.2290 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4910 -2.4838 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4872 2.4908 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1575 3.2891 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6112 3.3835 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0029 1.3671 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9753 -1.3618 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6383 -3.3738 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1572 -3.2990 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 2 0 0 0 0
+ 1 17 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 24 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2-c3c([C@H](c2c1)C)cccc3
+ OpenBabel08191913513D
+
+ 26 28 0 0 1 0 0 0 0 0999 V2000
+ 0.9567 0.0667 0.0606 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2867 0.0667 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9770 -1.1312 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3554 -1.1394 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0600 0.0658 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5172 0.3468 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7232 1.7237 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3681 2.3871 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.3558 1.2672 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9773 1.2652 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1883 3.2959 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0046 2.2345 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0913 1.3788 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8969 0.0103 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6193 -0.5100 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4390 -2.0560 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8851 -2.0690 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2548 2.9932 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4412 2.1912 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2138 3.7369 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9295 4.0673 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2951 2.7234 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1580 3.2935 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0844 1.7770 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7405 -0.6480 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4731 -1.5700 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN([P@]1(=O)OCCCN1CCCl)CCCl
+ OpenBabel08191913513D
+
+ 35 35 0 0 0 0 0 0 0 0999 V2000
+ 0.4267 1.7471 7.1920 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1078 0.4529 6.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8632 0.3437 4.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2060 0.0303 5.4384 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3415 -0.0978 4.0736 P 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.8254 -0.5095 2.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2468 -0.8559 2.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9755 -0.6039 2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7385 0.7710 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7722 1.5950 3.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1267 1.3970 3.8141 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1987 1.9054 2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1856 1.1483 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6133 1.3797 0.8267 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6474 1.0990 6.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6865 2.4190 5.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0606 2.7985 4.9762 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1354 -0.4763 6.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0852 0.6811 5.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5419 -0.4343 4.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8908 1.2729 4.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2328 -0.8929 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9165 -1.1667 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7795 0.8728 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4965 1.1228 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9870 1.2747 3.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6369 2.6305 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0431 2.9476 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1439 1.7662 3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9659 1.5183 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3412 0.1061 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9638 1.1759 7.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6248 0.8709 6.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0078 3.1970 6.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3701 2.3421 4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 33 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 34 1 0 0 0 0
+ 16 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO
+ OpenBabel08191913513D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0245 0.0310 0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5512 -0.6082 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0579 0.1401 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5279 0.1401 -2.3066 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2629 -0.4677 -3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2672 -1.3651 -3.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0538 -1.7678 -4.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6965 -1.6296 -5.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6532 -0.7813 -5.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9192 -0.2444 -4.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3835 -2.3491 -6.5528 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0112 -2.1906 -7.7575 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6982 -2.9101 -8.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1210 -2.1388 -9.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6238 -2.8927 -10.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0110 -4.1528 -10.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6187 -4.8416 -9.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0046 -4.1994 -8.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6839 -4.9465 -7.5317 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 5.9644 -6.1372 -7.4487 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0716 -4.3123 -6.4830 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 7.8203 -4.7812 -11.9726 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.1538 -4.1325 -12.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2018 -6.0916 -11.8538 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.2629 0.7480 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8956 2.2190 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0245 0.0310 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9078 -1.6167 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5188 -0.6082 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7012 -0.3415 -3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7012 1.1486 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4330 -1.7214 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0043 -2.2156 -4.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4049 -0.5319 -6.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0628 0.3591 -4.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0719 -1.0700 -9.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6952 -2.4080 -11.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7925 -5.8959 -9.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0044 0.2482 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3148 0.6546 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4307 2.6614 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1541 2.7188 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9996 1.9294 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 40 1 0 0 0 0
+ 25 41 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 42 1 0 0 0 0
+ 26 43 1 0 0 0 0
+ 27 44 1 0 0 0 0
+M CHG 4 19 1 21 -1 22 1 24 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ONc1nc(N)nc2c1nc[nH]2
+ OpenBabel08191913513D
+
+ 18 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9688 0.0617 0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5121 0.5091 1.2840 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4674 0.8961 2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2658 0.5284 3.5917 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1628 0.9495 4.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8853 0.5786 5.7915 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2799 1.6783 4.3108 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4305 2.0125 3.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5604 1.6877 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0263 2.1936 0.7703 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1478 2.7888 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4393 2.7281 2.4333 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9688 0.0617 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4907 0.5736 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0532 0.0223 5.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5065 0.8532 6.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7779 3.2772 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2493 3.1361 2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C/C(=C\C(=O)O)/C(=O)O
+ OpenBabel08191913513D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9447 -0.0546 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2347 -0.5122 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8702 -0.9217 2.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2853 -0.5122 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7919 0.9064 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5741 1.2021 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9413 0.1139 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6719 0.3901 -2.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4679 -1.2114 -0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4247 1.9946 1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6941 1.7183 2.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8981 3.3198 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9447 -0.0546 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6419 -1.1354 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6419 -0.8875 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9307 2.2007 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7095 -1.9273 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6565 4.0357 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C)C
+ OpenBabel08191913513D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9381 -0.0409 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1642 -0.0409 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1392 2.4513 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3442 1.1837 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3977 3.0904 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0873 2.2566 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7009 0.7617 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7009 0.6011 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7009 2.1882 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)O/N=C/C(SC)(C)C
+ OpenBabel08191913513D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0877 -0.0480 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5977 0.8338 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2474 0.2892 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6711 1.0516 -3.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5905 -1.0887 -2.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3781 -1.5963 -3.1438 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6959 -2.8730 -3.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5698 -3.4361 -4.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6648 -4.7318 -5.1378 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1565 -4.0333 -5.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8365 -4.0227 -3.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9370 -2.3246 -5.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7310 -1.0430 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1577 -0.0480 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3393 -3.5149 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4150 -3.2508 -6.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3785 -4.7992 -6.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3715 -3.2567 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4516 -4.4191 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5780 -4.8051 -2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4720 -1.5586 -4.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0454 -1.9117 -5.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5522 -2.7210 -6.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=Cc1c2ccccc2cc2c1cccc2
+ OpenBabel08191913513D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
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+ 3.5171 3.5501 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5556 -0.4696 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6376 -0.7140 -2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4236 0.3478 -2.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8452 -0.8963 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0221 1.9712 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4261 4.2628 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.COc1ccc(cc1N)N
+ OpenBabel08191913513D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+ 1.0945 0.0047 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2316 -0.7888 -1.5270 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6581 2.6112 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9804 -2.0819 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4632 -2.6309 -4.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC
+ OpenBabel08191913513D
+
+ 60 60 0 0 1 0 0 0 0 0999 V2000
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+ -2.4672 -3.4692 2.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8366 -3.6305 2.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4225 -4.3972 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5927 -4.9821 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O
+ OpenBabel08191913513D
+
+ 41 45 0 0 1 0 0 0 0 0999 V2000
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+ 1 25 1 0 0 0 0
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+ 21 39 1 1 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)[C@@H](CC)C
+ OpenBabel08191913513D
+
+ 16 15 0 0 1 0 0 0 0 0999 V2000
+ 1.0515 0.0813 0.0272 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4215 0.0813 0.0272 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0346 0.9221 -0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1565 -0.9268 0.8046 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7893 -0.8000 2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2949 -1.0200 2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7893 -2.3159 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2085 -0.7720 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3243 -1.5338 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0478 0.1778 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0364 -1.9978 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0364 -0.9308 3.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7599 -0.2862 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0478 -2.4051 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3243 -3.0497 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7373 -2.4707 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 7 16 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1
+ OpenBabel08191913513D
+
+ 48 50 0 0 1 0 0 0 0 0999 V2000
+ -3.3837 -1.3967 1.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9545 -0.2500 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7357 0.2066 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0301 1.6890 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8202 2.0795 1.3954 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.4952 0.8363 1.7744 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8292 3.1683 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5380 2.9533 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2198 4.2157 2.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4223 4.5960 3.1978 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.2222 3.3812 4.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9883 4.4285 6.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2252 2.2480 5.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.9275 1.0871 6.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0359 1.0684 7.4083 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4817 -0.0135 5.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1505 5.6804 3.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3258 6.0736 5.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7766 6.8412 6.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5483 5.9980 7.2408 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8256 0.0366 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6210 -0.3226 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1028 5.3118 4.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9283 7.3792 6.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4089 5.7708 8.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3360 4.8530 6.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)/N=N/NCc1ccccc1
+ OpenBabel08191913513D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.8229 -0.6486 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2700 0.6730 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3645 1.7154 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.3092 2.2382 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC/C=C(/C=O)\CC
+ OpenBabel08191913513D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
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+ -0.2514 3.6913 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7581 4.7258 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4887 5.6855 0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6186 3.8046 2.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3786 2.5604 3.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6807 0.6401 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5393 0.2535 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2338 4.6674 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7634 1.6976 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6371 2.6401 4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2703 2.4675 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C
+ OpenBabel08191913513D
+
+ 83 87 0 0 1 0 0 0 0 0999 V2000
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+ 43 83 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+]
+ OpenBabel08191913513D
+
+ 78 81 0 0 0 0 0 0 0 0999 V2000
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+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -11.7164 1.6044 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -10.3472 1.7365 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.8899 1.7979 -0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -21.0864 2.7745 7.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -20.7078 3.7442 7.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -21.2946 3.5881 9.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -22.3608 2.8498 9.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -22.7239 1.9584 8.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -22.1089 1.9624 7.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -22.6912 2.1905 2.1906 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -23.1976 3.3358 1.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -23.2771 2.3939 3.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9304 -0.0380 0.0610 Na 0 3 0 0 0 0 0 0 0 0 0 0
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+ -5.5487 2.6258 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9240 3.1393 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5989 -0.2984 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8607 0.8682 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2196 1.7335 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2183 2.1913 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8199 1.7883 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.5223 2.4722 4.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.9863 2.3228 3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -18.6334 1.7527 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.3933 1.2974 -3.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -20.7152 1.9369 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -18.7729 2.6857 5.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -20.0327 4.5393 7.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -20.8431 4.1041 10.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -22.9109 2.9441 10.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -23.4982 1.2474 8.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -22.4570 1.3052 6.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 52 1 53 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@@H]1CCC[C@H](C1)N
+ OpenBabel08191913513D
+
+ 22 22 0 0 1 0 0 0 0 0999 V2000
+ 0.9238 0.0454 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4338 0.1228 -1.4300 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.7828 2.0756 -1.8862 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4421 1.5807 -1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5838 -0.8130 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9438 0.0454 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5631 -0.2634 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3854 -1.7133 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9607 -0.6868 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1592 -0.1568 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3825 -0.6312 -3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6433 1.8140 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3034 1.4297 -3.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1550 1.9400 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0464 1.6408 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1601 2.1695 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2491 4.0453 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2
+ OpenBabel08191913513D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ -1.1600 2.2800 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5510 1.1520 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9120 0.6130 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1310 1.2360 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2870 0.4830 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2220 -0.8560 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0100 -1.4940 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8550 -0.7370 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5120 -1.1380 0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6870 -0.0230 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6850 -0.0410 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4800 1.0960 0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8280 0.7380 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9190 -0.6070 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5740 -1.1860 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1520 -1.2030 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2930 -0.4190 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1920 0.9210 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9680 1.5260 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1722 2.2650 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2363 0.9280 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1319 -1.4077 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9707 -2.5181 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1985 -2.0883 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2511 -0.8414 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0855 1.5054 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9088 2.5483 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1
+ OpenBabel08191913513D
+
+ 42 46 0 0 1 0 0 0 0 0999 V2000
+ 4.1085 -4.6936 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1912 -1.9613 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0726 3.0588 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1165 1.8172 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2662 -1.6880 -3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4360 -1.6336 -3.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1802 -0.4657 -4.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7577 0.6555 -3.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4683 -5.6418 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0311 -4.6982 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2006 -3.6515 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2464 -1.4823 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2797 -1.9691 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0892 -2.9817 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2751 -2.8787 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7935 -4.5158 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0645 2.7807 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0228 4.9506 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6963 -2.5931 -3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7693 -2.4974 -4.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0873 -0.4331 -4.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3365 1.5546 -3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@@H](C=C)CCl
+ OpenBabel08191913513D
+
+ 12 11 0 0 1 0 0 0 0 0999 V2000
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+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccccc1N.Cl
+ OpenBabel08191913513D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
+ OpenBabel08191913513D
+
+ 38 41 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/N=N/O.[K+]
+ OpenBabel08191913513D
+
+ 9 7 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 5 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C
+ OpenBabel08191913513D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C
+ OpenBabel08191913513D
+
+ 92 95 0 0 1 0 0 0 0 0999 V2000
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+ 42 91 1 0 0 0 0
+ 42 92 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+]
+ OpenBabel08191913513D
+
+ 18 15 0 0 1 0 0 0 0 0999 V2000
+ 0.9045 -2.3128 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4311 -1.1893 0.5796 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9378 0.0869 -0.0722 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1166 0.5897 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5305 -0.0856 1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0692 1.0872 -0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9378 -1.2630 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1119 -1.3127 2.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3339 -1.2764 2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0796 -0.0475 0.0376 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.9411 0.0498 -0.0637 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.2280 -1.6204 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6389 -1.1893 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2625 -0.1354 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4837 2.1741 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4392 1.9276 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6672 -1.3248 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 10 18 1 0 0 0 0
+M CHG 2 11 1 12 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+]
+ OpenBabel08191913513D
+
+ 86 89 0 0 0 0 0 0 0 0999 V2000
+ 1.0777 0.0630 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5077 1.5378 -0.6511 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9837 0.3614 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0031 2.7475 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8706 5.1237 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -10.6790 8.4555 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -12.8682 12.0116 0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -15.9421 16.7397 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -18.1340 18.4557 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -20.0127 19.8988 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -19.2079 21.0256 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -19.8064 22.4015 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5596 0.3386 -0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0579 -0.0735 0.0353 Na 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.4421 -0.5613 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -10.1967 8.1241 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -10.5206 10.8107 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -12.0827 14.4846 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 55 1 56 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CS(=O)(=O)C
+ OpenBabel08191913513D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0079 -0.0314 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3277 -1.0614 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4823 -1.0614 -0.4773 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9924 -1.0855 -1.9201 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9924 -2.2988 0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0856 0.4305 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4729 0.7787 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0779 -0.0314 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7289 0.4473 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7289 1.2956 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1556 0.4305 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C[C@H](O)C)C
+ OpenBabel08191913513D
+
+ 21 20 0 0 1 0 0 0 0 0999 V2000
+ -0.9663 -1.4912 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4730 -2.1702 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9663 -1.4169 -2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9663 -3.6026 -1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1037 -1.4912 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3230 -2.0215 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3230 -0.4828 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5430 -2.1702 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3230 -1.8949 -3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3230 -0.4085 -2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9104 -1.9287 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1304 -2.1227 -3.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7037 -3.1315 -3.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7037 -1.6109 -4.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3230 -4.1330 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3230 -4.0807 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1037 -3.6026 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1
+ OpenBabel08191913513D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9205 0.0510 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4471 -1.2705 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7902 -1.9630 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2835 -3.3776 -1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1438 -4.3562 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4899 -5.5315 -2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7497 -5.8609 -2.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5291 -4.8669 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9900 -3.6478 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2816 -7.2694 -2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5005 -8.1991 -2.9129 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9973 -9.5150 -3.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2369 -10.6067 -2.7396 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6880 -11.8378 -2.9213 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8769 -12.0689 -3.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6911 -11.0239 -3.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2472 -9.7207 -3.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9694 -8.7369 -4.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9417 -11.2756 -4.4037 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4028 -12.6603 -4.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6985 -13.1244 -5.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3964 -14.3552 -5.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4624 -15.1895 -4.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0918 -14.6904 -3.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5235 -13.4443 -3.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5638 0.4089 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5738 -5.0408 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6019 -2.9095 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2912 -7.5049 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5376 -10.4992 -4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9061 -14.6289 -6.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7882 -16.2017 -4.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2467 -15.2787 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1750 -13.1025 -2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C=C/c1ccccc1
+ OpenBabel08191913513D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0840 -0.0293 0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3549 -0.0293 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1149 0.4108 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4753 0.4108 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2353 0.8510 -2.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8899 -0.3392 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5799 0.7207 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9940 0.3188 -4.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0933 2.0585 -5.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2436 3.3650 -4.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9552 2.4606 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1ccccc1c1ccccc1
+ OpenBabel08191913513D
+
+ 22 23 0 0 0 0 0 0 0 0999 V2000
+ -1.5400 0.0030 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3550 -0.0270 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0100 1.1940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0870 -0.0090 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0050 -1.1880 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2359 -2.4990 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4105 -3.3839 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1128 -4.6755 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9932 -4.9606 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1702 -4.0163 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5863 -2.7769 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4580 2.1106 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1564 -0.0207 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9123 -2.1194 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8969 -3.1152 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2287 -5.4770 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5388 -5.8811 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7720 -4.2458 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7960 -2.0288 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)CNC(=O)[C@H](Br)C
+ OpenBabel08191913513D
+
+ 29 29 0 0 1 0 0 0 0 0999 V2000
+ -5.8783 -10.6356 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1657 -9.4118 -0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7491 -8.7308 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4070 -8.3897 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0468 -7.5879 -2.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7723 -7.4551 -3.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0718 -7.8734 -3.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5328 -8.5480 -2.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1940 -6.8686 -5.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7287 -5.4980 -4.9684 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3152 -5.1509 -5.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9129 -3.9660 -4.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5975 -6.3716 -5.7270 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.3871 -5.9378 -6.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1067 -10.9997 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2781 -11.3550 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7870 -10.4743 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7063 -8.7041 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1222 -7.0519 -2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7392 -7.6726 -4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5325 -8.9295 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3712 -7.4691 -5.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9483 -6.8529 -5.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3866 -4.7879 -4.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3131 -7.0450 -6.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8924 -6.7971 -7.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1408 -5.4464 -7.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1028 -5.2644 -6.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913513D
+
+ 36 36 0 0 1 0 0 0 0 0999 V2000
+ 0.9523 0.0309 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3489 1.4595 0.8511 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9523 1.3655 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3828 -3.2763 2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7500 -2.9560 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7820 -0.9816 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9626 -0.8389 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3281 -0.0416 0.9233 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0350 -1.3179 2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9599 -1.9330 3.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7900 -2.0488 2.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3927 -2.7598 3.5439 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6244 0.0868 3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7087 -2.5645 4.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1416 -2.8745 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3652 -3.7380 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7218 -0.6364 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0274 -2.3099 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(ccc1N)/N=N/c1ccccc1C
+ OpenBabel08191913513D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.8640 1.4950 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 0.7440 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 0.6740 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -1.3590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1652 1.3920 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.4040 3.3461 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4222 4.7364 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6145 5.4189 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8029 4.7480 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7750 3.3589 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6002 2.6169 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5714 1.1153 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7102 2.4353 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7584 -1.2450 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5001 5.2792 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6112 6.4886 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7322 5.2777 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7062 2.8338 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0668 0.8066 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0537 0.7311 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5731 0.7394 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1
+ OpenBabel08191913513D
+
+ 40 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9718 -0.0523 0.0804 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2427 -0.0523 0.0804 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.5136 -0.0523 0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2486 -0.5808 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8819 -0.2501 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5146 -0.8109 -3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5778 -1.7239 -3.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9371 -2.0699 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2349 -1.4670 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9355 -2.9235 -1.6108 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6692 -3.4189 -2.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3976 -3.1327 -3.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2940 -2.3103 -4.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3275 -1.8321 -7.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 40 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O
+ OpenBabel08191913513D
+
+ 28 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9198 0.0369 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2098 0.8294 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8452 1.5387 1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3102 0.8294 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8002 1.3006 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2702 1.3006 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7769 2.2241 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5076 3.2208 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4339 1.9732 2.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3102 2.6649 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8169 3.5885 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9910 4.2110 1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2130 3.7557 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6669 3.0079 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5463 4.3633 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 14 1 15 1 16 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@]1(OC1)c1ccccc1
+ OpenBabel08191913513D
+
+ 20 21 0 0 1 0 0 0 0 0999 V2000
+ 0.9968 0.0880 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1028 0.0703 2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8287 1.6669 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4091 -1.3272 3.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C
+ OpenBabel08191913513D
+
+ 32 34 0 0 1 0 0 0 0 0999 V2000
+ 0.9867 -0.0940 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2836 0.4851 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC[C@@H]1OC1
+ OpenBabel08191913513D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
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+ -1.2929 -3.4747 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5129 -3.1620 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0863 -2.4588 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3906 -3.7675 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0623 -6.2354 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C=CC(=[N+]=[N-])C=C1
+ OpenBabel08191913513D
+
+ 13 13 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 6 1 7 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2
+ OpenBabel08191913513D
+
+ 68 73 0 0 1 0 0 0 0 0999 V2000
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+ 28 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C
+ OpenBabel08191913513D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ 11 12 2 0 0 0 0
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+ 14 24 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H](COP(=O)(O)O)O.[K+].[K+]
+ OpenBabel08191913513D
+
+ 21 18 0 0 1 0 0 0 0 0999 V2000
+ 3.0335 -2.6183 -1.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5602 -1.2875 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0402 -1.2875 -1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5335 -1.1641 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1892 -0.0760 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8969 -0.3529 0.1553 P 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1534 1.2266 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6046 -0.6299 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7002 -2.9979 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6835 -0.4606 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5227 -0.9928 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7480 -2.0682 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2721 1.6819 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7828 -1.6127 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9002 -3.2732 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 12 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1O)C[C@H]1CO1
+ OpenBabel08191913513D
+
+ 25 26 0 0 1 0 0 0 0 0999 V2000
+ -4.0367 6.9459 1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0100 6.6655 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9687 7.5184 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9266 7.2799 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1209 8.2057 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1219 9.3182 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9205 9.5415 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9712 8.6473 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0546 8.8945 2.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3338 5.7497 -1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2410 6.0686 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9232 7.2458 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7197 7.7347 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9369 6.4218 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9367 10.0103 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9187 10.4117 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8153 8.2475 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9047 7.9527 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9815 8.7795 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3076 6.3138 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0868 5.1565 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0888 6.2544 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl
+ OpenBabel08191913513D
+
+ 21 20 0 0 1 0 0 0 0 0999 V2000
+ 0.9158 1.0897 2.1982 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0942 -0.0676 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6975 -1.4926 0.4967 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0942 -1.3920 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3121 -0.3472 -1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3987 1.2376 -3.7733 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3987 -1.6641 -3.9447 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5752 1.9494 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7825 -0.9695 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4509 -0.1271 2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4508 0.8342 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1C=CC=C[C@@H]1O
+ OpenBabel08191913513D
+
+ 16 16 0 0 1 0 0 0 0 0999 V2000
+ 1.0273 -0.0878 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5540 -0.2885 -1.3629 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 1.9411 0.1916 -3.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4809 -3.1219 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7632 -2.8166 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/N=N/O.[K+]
+ OpenBabel08191913513D
+
+ 12 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9659 0.0738 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4592 -1.1382 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6108 -1.1382 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 6 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
+ OpenBabel08191913513D
+
+ 67 71 0 0 1 0 0 0 0 0999 V2000
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+ -1.8648 4.2654 2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 38 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C
+ OpenBabel08191913513D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2
+ OpenBabel08191913513D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl
+ OpenBabel08191913513D
+
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+M CHG 1 15 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
+ OpenBabel08191913513D
+
+ 37 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O
+ OpenBabel08191913513D
+
+ 41 45 0 0 1 0 0 0 0 0999 V2000
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+ -0.9164 -2.3253 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8591 -1.7346 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2259 -0.0064 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8710 1.5335 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5113 2.8645 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4363 1.8764 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8980 -0.2125 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC[C@@H](C(=O)N[C@@H]1C[C@@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O
+ OpenBabel08191913513D
+
+ 82 84 0 0 1 0 0 0 0 0999 V2000
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+ 39 82 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1
+ OpenBabel08191913513D
+
+ 48 52 0 0 1 0 0 0 0 0999 V2000
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+ -0.4759 6.1519 -5.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6062 5.5739 -7.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2729 2.7236 -5.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8474 3.1878 -6.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1427 3.4152 -8.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.OC[P+](CO)(CO)CO
+ OpenBabel08191913513D
+
+ 28 26 0 0 0 0 0 0 0 0999 V2000
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+ 13 14 1 0 0 0 0
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+ 13 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3
+ OpenBabel08191913513D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9513 -0.0339 0.0805 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2813 -0.0339 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0014 0.6799 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2813 1.3936 2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0413 2.1470 3.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0757 2.9169 2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4697 3.5717 4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6219 3.1730 5.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 2.2622 4.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7264 1.6811 5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6469 2.0014 6.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5398 2.8992 7.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5257 3.4851 6.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5414 4.4448 4.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9280 5.1010 5.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9972 5.9722 5.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6960 6.2028 4.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3360 5.5714 2.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2509 4.6804 2.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8731 4.0223 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8045 3.1489 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0714 0.6799 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2113 1.3936 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8877 1.5551 7.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4637 3.1393 8.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2123 4.1763 6.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3960 4.9299 6.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2910 6.4746 6.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5234 6.8814 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8797 5.7549 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4121 4.2008 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5082 2.6450 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 22 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 31 1 0 0 0 0
+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
+ OpenBabel08191913513D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5180 1.6660 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0420 -1.0910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6561 0.9627 -0.0333 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9032 1.8355 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8832 1.7919 -1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7360 -0.3631 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1353 -3.2864 0.0423 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7582 -3.8826 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7774 -3.9238 -1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5463 -3.5968 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9567 -0.0876 0.0211 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0729 0.0408 -0.0549 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.1043 0.0234 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6068 1.9092 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3340 2.7200 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2552 -2.1394 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6775 -0.0262 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7031 -4.5843 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 23 1 0 0 0 0
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+ 16 19 1 0 0 0 0
+ 19 29 1 0 0 0 0
+M CHG 2 20 1 21 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3
+ OpenBabel08191913513D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9895 0.0989 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5161 -0.0576 -1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8592 0.8979 -2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1109 1.3601 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4896 2.2061 -3.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6802 2.6372 -3.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4811 2.5512 -4.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1692 2.0646 -4.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1735 1.2221 -3.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3558 0.7765 -3.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7966 2.3841 -5.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1257 2.0575 -5.5600 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6583 2.6259 -6.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6442 3.3474 -7.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4319 3.1929 -6.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8696 3.6662 -6.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8196 3.3535 -5.6996 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2506 4.5322 -7.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9163 4.0208 -8.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1895 3.9751 -9.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1938 3.2594 -8.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9325 2.5905 -7.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6328 -0.7098 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6328 1.0256 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0595 0.0989 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8448 1.1118 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6468 1.4789 -4.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0863 3.9864 -8.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6502 5.4178 -7.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2836 4.8018 -7.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1434 4.5709 -9.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4024 4.4916 -9.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1765 3.2276 -8.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7122 2.0427 -6.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C
+ OpenBabel08191913513D
+
+ 55 58 0 0 1 0 0 0 0 0999 V2000
+ 1.0147 0.0945 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2856 0.0945 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6956 0.5335 -1.2574 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5154 -0.2994 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7946 -1.6098 -2.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.4369 -1.2700 -2.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7244 -1.2670 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5049 -2.4421 -2.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6948 -3.4874 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8993 -3.6578 -1.2612 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5441 -2.2958 -0.9920 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8486 -2.5071 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5321 -3.1828 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8408 -4.5254 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.5502 -4.3169 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.5951 -3.4295 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2575 -4.0923 2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7733 -5.4385 0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.5804 -4.8448 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9667 -2.3963 -3.8790 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6078 -2.5066 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3747 -0.3048 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0429 -4.2624 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1384 -3.3863 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8710 -2.4620 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2717 -4.6325 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3693 -3.6530 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2179 -3.2143 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3436 -3.0826 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8844 -2.7870 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4139 -7.5347 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2301 -8.3436 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8883 -8.2200 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4418 -5.3070 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9994 -6.0985 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8161 -4.5088 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0396 -2.7246 -4.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5137 -2.0078 -3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8428 -3.4185 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 28 53 1 0 0 0 0
+ 28 54 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2
+ OpenBabel08191913513D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9012 1.1160 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3708 1.1198 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0896 0.2876 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4071 -0.5330 1.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4984 0.2771 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1772 1.1187 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4991 1.9964 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0815 1.9939 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4197 2.8554 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1229 3.6797 -2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5207 3.6975 -2.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1941 2.8725 -1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9066 -1.1502 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0345 -0.3981 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2471 1.1156 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3503 2.8624 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5972 4.3190 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0592 4.3589 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2641 2.8837 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 32 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
+ OpenBabel08191913513D
+
+ 69 72 0 0 0 0 0 0 0 0999 V2000
+ 0.9611 -0.0580 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 41 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N
+ OpenBabel08191913513D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+ 21 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCSCn1cc[n+](c1)C.Cl
+ OpenBabel08191913513D
+
+ 49 48 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 16 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913513D
+
+ 25 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.8833 -3.1390 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C
+ OpenBabel08191913513D
+
+ 70 73 0 0 1 0 0 0 0 0999 V2000
+ -1.1404 -0.0886 3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 44 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C
+ OpenBabel08191913513D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
+ 1.0619 0.0660 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8559 3.7469 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8806 2.7818 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3739 5.0089 1.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6866 5.9034 2.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9286 7.5777 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3465 6.6272 3.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9468 7.6725 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C
+ OpenBabel08191913513D
+
+ 56 59 0 0 1 0 0 0 0 0999 V2000
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+ 24 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O
+ OpenBabel08191913513D
+
+ 33 35 0 0 1 0 0 0 0 0999 V2000
+ 1.0119 -0.0905 -0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6133 4.4814 -2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2574 5.9448 -3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7665 8.2113 -4.7856 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8157 7.4547 -4.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9994 7.7925 -4.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0119 -0.0905 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8952 -0.3147 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5315 0.3465 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0685 3.1465 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 20 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/N=C/1\C=C/C(=N/O)/C=C1
+ OpenBabel08191913513D
+
+ 16 16 0 0 0 0 0 0 0 0999 V2000
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+ 8 14 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3
+ OpenBabel08191913513D
+
+ 37 41 0 0 1 0 0 0 0 0999 V2000
+ 0.9480 -0.0813 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1100 -3.3368 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3537 -2.9281 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7714 -3.6714 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3142 -3.9933 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8942 -5.3633 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7418 -6.3032 1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6043 -5.6482 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2134 -1.3370 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9542 -0.8354 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1583 -0.1431 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(nc1)c1ccccn1
+ OpenBabel08191913513D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 0.6770 1.2160 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4420 0.0470 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6110 -1.1650 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3480 -0.0500 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7010 1.1260 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3312 -2.5032 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1015 -3.3558 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5695 -5.2867 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1057 -5.8521 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)CC
+ OpenBabel08191913513D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4
+ OpenBabel08191913513D
+
+ 43 47 0 0 1 0 0 0 0 0999 V2000
+ 3.0568 3.5452 3.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8796 4.6159 8.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)Cl.Cl
+ OpenBabel08191913513D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ -3.3520 0.0250 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0050 -0.0090 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl
+ OpenBabel08191913513D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br
+ OpenBabel08191913513D
+
+ 59 60 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 20 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O
+ OpenBabel08191913513D
+
+ 52 51 0 0 0 0 0 0 0 0999 V2000
+ -2.4000 0.0030 0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9860 -0.0260 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2910 1.2440 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2340 -1.2350 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2430 -1.2840 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7712 1.7341 1.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7435 2.1014 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9694 0.0230 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7551 -0.5176 -1.5195 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9594 -0.0688 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9903 -0.2538 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9324 -0.1398 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4480 -2.6482 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4568 -2.0335 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2359 -0.2141 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7315 -0.3878 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8647 -3.9050 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3691 -3.7313 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6438 -2.0857 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1570 -1.2973 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8184 -1.4245 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1
+ OpenBabel08191913513D
+
+ 94 97 0 0 1 0 0 0 0 0999 V2000
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+ 44 94 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O
+ OpenBabel08191913513D
+
+ 34 35 0 0 1 0 0 0 0 0999 V2000
+ 0.9540 0.0689 0.0560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7340 0.0689 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0381 3.9815 0.5633 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3259 4.1640 1.0804 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3321 3.4475 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4437 3.0717 1.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6788 2.8089 2.4578 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.4474 3.5732 2.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3710 1.3270 2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5999 1.3556 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3329 4.1688 1.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7700 5.0185 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0906 0.2516 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5163 5.2162 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9186 2.6076 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6969 4.0981 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0358 2.2427 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2500 3.0966 3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7451 1.5624 3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7887 0.3507 2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1849 1.1357 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8175 4.9687 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 34 1 0 0 0 0
+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-]
+ OpenBabel08191913513D
+
+ 30 32 0 0 1 0 0 0 0 0999 V2000
+ 1.0291 0.0813 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5558 1.1439 -0.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.3432 2.2118 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8889 3.3635 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5252 3.4495 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3325 2.2929 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7434 1.1466 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.4028 0.9657 -1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6033 2.3107 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1812 3.4142 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4319 4.6072 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0715 4.6209 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0589 5.7565 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3784 5.7109 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1141 4.5379 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5420 3.4099 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0347 6.9141 2.4512 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -6.2225 6.8815 2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3194 8.0719 2.6082 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.0291 0.0813 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6054 1.0794 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3696 2.1370 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5351 4.2118 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8669 0.3869 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2049 1.7422 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1879 1.4221 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4788 5.5045 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5024 6.6613 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1470 4.5242 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1257 2.5216 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2
+ OpenBabel08191913513D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0190 0.0669 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5456 -1.2091 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8887 -1.7203 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1298 -2.1851 -2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1121 -2.5717 -3.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4153 -2.5030 -4.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4570 -2.0332 -3.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1880 -1.6383 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2999 -1.1527 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0823 -0.7920 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5483 -1.0880 -1.7620 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6353 -0.6026 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8363 -1.4520 -3.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7787 -1.9523 -3.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0325 -2.3423 -5.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9971 -2.8038 -6.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7145 -2.8885 -5.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6623 0.2834 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6623 0.8120 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0890 0.0669 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1272 -2.2413 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6907 -2.9271 -4.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3782 -1.3659 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0762 0.2684 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2427 -0.3569 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0276 -2.2877 -5.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2100 -3.0998 -7.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9374 -3.2483 -6.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 28 1 0 0 0 0
+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913513D
+
+ 47 52 0 0 0 0 0 0 0 0999 V2000
+ 1.0266 0.0349 -0.0898 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3966 0.0349 -0.0898 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.2971 -1.5846 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2141 -1.0006 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3963 -1.7517 -3.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6501 -3.1202 -3.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0145 -4.1508 -4.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6536 -5.3732 -4.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8820 -6.4523 -5.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5561 -5.2336 -5.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1236 -4.0862 -5.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6788 0.9305 2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3828 1.5965 3.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0221 0.0455 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4232 -1.2954 -3.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2255 -7.3334 -6.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+]
+ OpenBabel08191913513D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 1.1100 2.6380 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4070 1.3340 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9050 1.1090 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4040 -0.2120 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7090 -0.3550 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5410 -1.3090 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0725 -2.7277 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2638 -3.7063 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5711 -2.9758 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9230 0.0508 -0.0385 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.7640 2.7140 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5847 1.9326 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2998 0.4503 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0260 -2.6067 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9866 -2.4693 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7558 -4.0262 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M CHG 1 13 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3
+ OpenBabel08191913513D
+
+ 40 45 0 0 1 0 0 0 0 0999 V2000
+ 0.9930 -0.0981 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5197 0.8386 0.9385 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.3478 1.8614 0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.6184 2.3473 0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7237 1.3567 -0.2743 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.0492 -0.0812 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3930 -0.7125 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3811 0.0732 1.9175 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.0428 0.9719 2.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6820 -2.0294 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6263 -2.7180 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2842 -2.0879 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9928 -0.7654 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6514 -0.1299 -1.7426 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5506 -0.7832 -2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1870 -0.2041 -3.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0445 -0.8595 -4.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2901 -2.1370 -3.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6347 -2.7961 -2.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7404 -2.0649 -2.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2684 -2.8049 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8905 -4.1184 -2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5424 -4.8394 -3.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9798 -4.2797 -4.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1770 -2.8781 -4.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9930 -0.0981 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3232 1.3227 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6000 1.6089 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1744 -2.5157 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8501 -3.7374 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0038 0.8311 -3.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5410 -0.3523 -5.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4925 -3.8243 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5506 -4.5667 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7386 -5.8712 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1639 -4.8811 -5.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9556 -2.4202 -5.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 39 1 0 0 0 0
+ 25 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O
+ OpenBabel08191913513D
+
+ 76 81 0 0 0 0 0 0 0 0999 V2000
+ 0.9442 -0.0826 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4358 1.5140 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1387 2.7267 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5057 2.7223 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2472 1.5374 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5332 0.3060 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1184 0.3362 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2958 -0.8786 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6057 -2.1676 -0.8121 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3377 -2.2211 -0.7463 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6476 -3.5101 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0110 -4.3799 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3704 -5.5968 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3774 -5.9510 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6335 -3.8414 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6507 -0.8315 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6443 1.5325 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3713 2.8020 -0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.4582 5.1517 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 52 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CCC=O
+ OpenBabel08191913513D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9026 -0.0142 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1735 -0.0142 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9335 0.5333 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8074 1.6954 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0676 1.6377 -0.9259 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7085 -0.3997 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5487 -0.2376 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2382 0.8716 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3616 2.5621 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1nsc(c1)N.Cl
+ OpenBabel08191913513D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9258 0.0569 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4192 -0.8604 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2341 -1.6893 -3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1446 -0.5330 -2.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7909 -1.8472 -4.3770 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4556 0.4398 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8105 -2.7676 -4.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1576 -1.0364 -4.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1
+ OpenBabel08191913513D
+
+ 38 41 0 0 1 0 0 0 0 0999 V2000
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+ -0.9181 -0.3976 2.8917 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3987 -0.2365 4.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.4134 0.7279 2.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.5067 3.0531 2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4702 4.3181 2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2837 4.6413 3.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1498 3.7085 4.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2141 2.4292 3.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1632 1.4287 4.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7275 0.1262 4.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6266 -0.8000 4.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9468 -0.4474 5.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3821 0.8325 4.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5001 1.7683 4.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6175 0.8480 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2394 5.6241 4.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7714 3.9690 5.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2970 -1.7902 5.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6369 -1.1659 5.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4075 1.0965 5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
+ OpenBabel08191913513D
+
+ 67 70 0 0 1 0 0 0 0 0999 V2000
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+ -0.2260 -1.9560 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6260 1.8240 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C
+ OpenBabel08191913513D
+
+ 57 60 0 0 1 0 0 0 0 0999 V2000
+ 2.4099 -6.3587 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9452 -2.1162 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0420 -2.5733 2.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M CHG 2 45 1 141 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C
+ OpenBabel08191913513D
+
+ 82 86 0 0 1 0 0 0 0 0999 V2000
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+ 36 82 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CCN(c1ccccn1)Cc1cscc1)C.Cl
+ OpenBabel08191913513D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
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+ -2.6219 -1.3364 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1953 -1.1821 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8707 -5.0722 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5622 -5.8923 3.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9847 -1.5116 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5581 -1.6659 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 19 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1/N=[N+](/c1cc(ccc1C)[N+](=O)[O-])\[O-])[N+](=O)[O-]
+ OpenBabel08191913513D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0084 2.4580 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0127 3.7335 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5627 4.3645 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 23 1 0 0 0 0
+M CHG 6 9 1 17 1 19 -1 20 -1 21 1 23 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc(cc2)OC[C@H]1CO1
+ OpenBabel08191913513D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
+ -2.2781 -8.6605 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2535 -9.4579 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3142 -8.8836 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2cc3ccccc3cc2-c2c1cccc2
+ OpenBabel08191913513D
+
+ 28 31 0 0 0 0 0 0 0 0999 V2000
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+ 3.6149 4.7003 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6600 5.5731 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4438 1.5363 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4520 1.1780 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6769 -4.5748 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9981 -3.7893 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNc1ccc(cc1)/N=N/c1ccccc1
+ OpenBabel08191913513D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ 1.0786 -0.0603 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5886 -0.9921 -1.0397 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2566 -2.1315 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0396 -3.3905 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1082 -4.2942 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0601 -4.1329 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1794 -2.8831 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2472 -1.9080 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9440 -5.2376 0.3196 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8493 -5.0442 1.1903 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7331 -6.1489 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0967 -5.9525 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7574 -6.9976 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2584 -8.2065 2.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9173 -8.3511 2.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1782 -7.3307 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7219 -0.3679 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1486 -0.0603 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8350 -0.8481 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8550 -3.6557 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1477 -5.1690 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0108 -2.6612 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3200 -0.9601 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6045 -5.0888 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7288 -6.7942 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8707 -9.0286 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4364 -9.2722 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1461 -7.4897 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc(c(c1)O)N=O)CC.Cl
+ OpenBabel08191913513D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9892 0.0636 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4825 -1.2783 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9725 -1.5060 1.9465 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0173 -1.6895 3.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0673 -2.5204 2.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9575 -2.7214 3.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7780 -2.0837 5.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7163 -1.2291 5.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6056 -0.6125 6.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7234 -2.3193 6.2125 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5647 -1.7536 7.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4178 -1.5501 2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5875 -1.2783 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8392 -2.0573 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2168 -3.0107 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7933 -3.3746 3.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0777 -0.3923 4.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2907 -0.7735 7.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8606 -0.6176 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5841 -1.7237 3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0988 -2.7059 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H](c1ccccc1)Br
+ OpenBabel08191913513D
+
+ 18 18 0 0 1 0 0 0 0 0999 V2000
+ 1.0871 -0.0382 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5805 1.2736 0.5461 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 2.4379 3.5186 -1.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8100 4.6705 -1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8668 4.7239 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4844 3.5892 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3795 1.2736 0.5461 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7305 -0.1482 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7305 -0.8516 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1571 -0.0382 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9371 1.3837 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3533 1.3394 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3371 3.5141 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0277 5.5166 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4200 5.6628 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3063 3.6407 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(CNC(=O)[C@H](Br)C)ccc1O
+ OpenBabel08191913513D
+
+ 30 30 0 0 1 0 0 0 0 0999 V2000
+ 2.3068 6.1837 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6026 5.7080 -1.7753 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7196 1.8957 -4.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6900 1.7773 -4.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7398 2.4105 -5.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9585 2.3081 -4.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1927 3.1585 -6.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.7602 4.5684 -6.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3407 4.3983 -3.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9398 1.2557 -3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4753 2.6465 -7.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3751 5.0949 -7.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8273 4.5224 -6.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4776 5.0804 -5.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8055 0.9296 -3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0999 2.0201 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4867 5.3711 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccccc1.[Na+]
+ OpenBabel08191913513D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9596 -0.0507 0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2496 -1.1544 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8851 -2.1422 1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2704 -1.1544 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9498 -1.5441 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3289 -1.7837 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0159 -1.3525 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2865 -0.9169 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9217 -0.7809 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0361 -0.0621 -0.0695 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.9596 -0.0507 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4749 -1.6538 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8514 -2.3540 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0859 -1.3444 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7856 -0.6785 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3789 -0.3703 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 16 1 0 0 0 0
+M CHG 1 10 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@@H]1CC(N(C1(C)C)O)(C)C
+ OpenBabel08191913513D
+
+ 30 30 0 0 1 0 0 0 0 0999 V2000
+ 1.0023 -0.0791 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2923 -1.1648 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9277 -2.1366 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2277 -1.1648 -0.5164 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.7742 0.1745 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0291 -0.1610 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2011 -1.6932 0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7763 -2.2242 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7673 -3.6362 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9288 -2.2905 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0772 -2.0429 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8848 0.3158 2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2469 0.5286 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0023 -0.0791 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5265 -1.3536 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0431 0.6782 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0294 0.8211 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7609 -3.9267 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1848 -4.3094 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3498 -3.6663 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8438 -1.3120 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3916 -2.9470 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0455 -2.6591 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9874 -1.6917 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7546 1.3778 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7647 0.0581 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0333 -0.1529 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3631 0.2311 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1192 0.2508 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1156 1.5894 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 28 1 0 0 0 0
+ 13 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c(-c3ccccc3[C@H]2C)c1
+ OpenBabel08191913513D
+
+ 29 31 0 0 1 0 0 0 0 0999 V2000
+ 1.0628 -0.0565 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C
+ OpenBabel08191913513D
+
+ 57 63 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@H]([C@@H](N(C(=O)[C@@H](C(C)C)NC(=O)[C@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C(=O)N[C@@H](c1nccs1)Cc1ccccc1)C)OC)OC)C
+ OpenBabel08191913513D
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+ 55123 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1
+ OpenBabel08191913513D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1cn[nH]c(=O)[nH]1.OCCNCCO
+ OpenBabel08191913513D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC[C@H](c1ccc(c(c1)O)O)O.Cl
+ OpenBabel08191913513D
+
+ 28 27 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N\c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
+ OpenBabel08191913513D
+
+ 76 76 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 52 1 53 1 54 1 55 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=N)c1
+ OpenBabel08191913513D
+
+ 39 42 0 0 0 0 0 0 0 0999 V2000
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+ -0.8948 -9.1955 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.5417 -6.8081 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 38 1 0 0 0 0
+ 25 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc(cc1)c1ccc(cc1)C[C@H]1CO1
+ OpenBabel08191913513D
+
+ 30 32 0 0 1 0 0 0 0 0999 V2000
+ -10.2539 -4.2583 -5.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5510 -3.1399 -5.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.8212 1.4410 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1171 1.7763 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrC[C@H](c1ccccc1)Br
+ OpenBabel08191913513D
+
+ 18 18 0 0 1 0 0 0 0 0999 V2000
+ 4.2432 -3.9621 -0.1761 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0054 -2.4596 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC/N=N/O.[K+]
+ OpenBabel08191913513D
+
+ 15 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9206 0.0445 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 7 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C.Cl.O.O
+ OpenBabel08191913513D
+
+ 60 59 0 0 0 0 0 0 0 0999 V2000
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+ 0.4842 -0.8097 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 35 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913513D
+
+ 68 72 0 0 1 0 0 0 0 0999 V2000
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+ -6.8380 3.5665 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3986 4.8018 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1347 5.1231 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2005 3.6536 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0924 2.9461 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1239 3.8209 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 40 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)c1c2cccc(c2c(c2c1cccc2O)O)O
+ OpenBabel08191913513D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0642 0.0593 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5575 -1.2253 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0642 -2.4177 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2383 -3.2214 0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5586 -2.6488 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0700 -3.8658 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2459 -4.9640 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8010 -6.1934 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1737 -6.4018 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0222 -5.3887 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5140 -4.0850 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3172 -3.0707 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8054 -1.8556 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3620 -1.6394 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8410 -0.2813 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7322 0.7322 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0938 0.4820 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6290 -0.7543 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0288 -0.9415 1.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7137 -3.2835 0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4126 -5.6397 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7075 0.1243 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7075 0.8987 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1342 0.0593 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5125 -1.2253 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9142 -1.2903 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1903 -4.8303 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1689 -7.0232 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5683 -7.3856 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7952 -0.0780 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3656 1.7272 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7451 1.2957 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4274 -1.8505 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0955 -4.1993 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7695 -6.5647 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c(OC[C@H]1CO1)ccc2
+ OpenBabel08191913513D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
+ -1.4407 -4.4619 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2650 -5.5873 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8327 -6.8289 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6011 -7.0149 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2402 -5.8748 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2143 -4.6095 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4839 -6.0837 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3580 -4.9850 -0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9915 -3.6888 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7318 -3.2371 -1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.3579 -2.0412 -2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1410 -3.4669 -2.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8431 -7.3191 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0292 -8.4447 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1851 -8.2673 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7746 -3.4896 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2228 -5.4682 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4388 -7.6818 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4111 -3.7515 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8507 -3.7057 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7668 -2.9936 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1527 -3.4628 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2624 -1.1778 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1256 -1.4299 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7742 -7.4386 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3389 -9.4140 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8243 -9.1131 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OOCc1cn([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c1=O
+ OpenBabel08191913513D
+
+ 33 34 0 0 1 0 0 0 0 0999 V2000
+ 0.9600 0.0747 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5200 1.1191 0.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9000 1.1191 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4067 1.1928 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7574 0.0083 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9291 0.0616 -2.8001 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9851 -1.1822 -3.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.7397 -2.0103 -3.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0992 -2.8487 -2.1475 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.5820 -3.1268 -2.4143 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.0934 -2.0412 -3.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3311 -3.2514 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5515 -4.0096 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9975 -2.0236 -1.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0386 1.2110 -3.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1842 1.2582 -4.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9962 2.3975 -2.6544 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5261 2.3693 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2228 3.4474 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9600 0.0747 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2567 0.2207 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2567 1.9657 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8892 -0.9145 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0971 -0.8764 -4.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1437 -1.4217 -3.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5390 -2.6307 -4.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4956 -3.7190 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7010 -4.0421 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5060 -2.2763 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2673 -3.7429 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3880 -4.9209 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5575 -1.2051 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3021 3.2763 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCC[C@H](CCC=C(C)C)C
+ OpenBabel08191913513D
+
+ 31 30 0 0 1 0 0 0 0 0999 V2000
+ 2.7244 -1.5743 0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6726 -1.7830 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0154 -1.5289 -2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5087 -0.0969 -2.3275 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9887 -0.0969 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4820 0.6350 -3.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9887 -0.0661 -4.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1047 -0.5720 -5.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6113 -1.2731 -6.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3897 -0.4361 -5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0154 0.5714 -3.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3928 -0.6316 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4949 -1.1105 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0274 -2.7917 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7298 -1.6861 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1931 -2.2014 -2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8654 0.4408 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6320 -1.1056 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6320 0.3967 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5880 0.6350 -3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8387 1.6437 -3.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0407 -0.1618 -4.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2547 -2.2819 -6.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2547 -0.7580 -7.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6813 -1.2731 -6.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6482 -0.9236 -4.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6482 0.6003 -5.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9247 -0.8895 -6.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6587 1.5795 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0854 0.5714 -3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6587 0.0338 -4.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]([C@@H](CBr)Br)Cl
+ OpenBabel08191913513D
+
+ 14 13 0 0 1 0 0 0 0 0999 V2000
+ 1.0908 -1.8207 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5841 -0.4158 -1.3550 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0908 0.0418 0.0031 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.1361 -0.5455 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2156 -2.5023 0.9517 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9169 -0.5540 0.3930 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1959 -0.4158 -1.3550 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9652 -1.2272 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9280 -2.4615 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2260 -2.4144 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9408 0.2511 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0474 1.1101 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4176 -0.2158 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8608 -0.2202 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 2 11 1 6 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 3 12 1 1 0 0 0
+ 4 5 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 4 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1nc(=O)n(c(=O)n1Cl)Cl.[Na+]
+ OpenBabel08191913513D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0666 -0.0705 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3566 1.0741 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6970 1.0092 1.3636 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2924 2.1124 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2636 2.0183 2.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9012 3.3100 1.3868 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1465 3.4497 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5168 4.6039 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7893 2.3141 0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1014 2.4412 -1.0938 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7111 4.7182 1.9818 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9778 0.0495 0.0840 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0666 -0.0705 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+M CHG 1 12 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1CCCC2
+ OpenBabel08191913513D
+
+ 35 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9637 -0.0741 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4904 -1.4104 -0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8334 -2.2171 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3799 -3.4973 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4939 -4.0640 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9176 -5.2599 -0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8611 -3.2004 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6455 -3.5847 2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7073 -1.6504 -2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1309 -0.4545 -2.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8292 -2.7169 3.4546 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2410 -1.4078 3.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4634 -1.0006 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2760 -1.8882 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5720 -1.2095 -0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9405 0.0523 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8889 0.2587 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2171 1.5018 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5913 2.6439 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2888 2.1045 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3654 1.1410 -0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6070 0.3752 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6070 0.4834 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0337 -0.0741 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6384 -4.1052 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3817 -0.7405 4.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5200 -1.6068 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3127 1.8219 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0464 1.3341 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7034 3.1649 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2515 3.3107 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1715 1.5775 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5457 2.9219 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8772 0.7185 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5046 1.6676 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 20 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+ 21 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CS(=O)(=O)O.CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)CO)CC
+ OpenBabel08191913513D
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 0.9035 0.0174 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3001 -0.8850 1.4290 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8103 -0.2058 2.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2303 -0.8850 1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8701 -2.4963 1.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0851 0.0297 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5784 0.0420 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0684 1.2482 2.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5784 1.2602 3.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0851 0.0254 4.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5551 0.0254 4.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2901 0.0363 5.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3523 0.8859 5.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0430 0.8348 6.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6942 0.0191 7.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5627 -0.8085 7.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8730 -0.8240 6.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7207 -1.7083 6.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1565 -2.5558 7.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6955 -2.6246 8.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1222 -1.7875 9.1470 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0845 -3.4223 9.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0329 -4.1408 9.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5690 -4.0953 8.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5384 1.2482 2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0451 0.0134 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5468 1.0256 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5468 -0.4574 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9735 0.0174 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5368 -2.9948 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4916 0.0420 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9351 -0.8272 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4916 1.2602 3.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7284 -0.8526 3.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0651 0.0177 3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6380 1.5572 4.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8978 1.4678 7.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4985 -3.4686 10.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4967 -4.7422 10.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4424 -4.6677 7.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4047 -3.2919 6.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8843 -0.9719 9.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3086 0.7041 9.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2974 1.3049 10.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8951 1.2395 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8951 2.1262 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6884 -0.8646 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1151 0.0134 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6884 0.0221 3.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 31 1 0 0 0 0
+ 1 32 1 0 0 0 0
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+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@@H](NC(=O)C)CSC[C@H](Br)C
+ OpenBabel08191913513D
+
+ 31 30 0 0 1 0 0 0 0 0999 V2000
+ -4.3372 1.2775 2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3434 0.7176 3.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1303 1.4187 3.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9339 2.5472 2.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0666 0.8194 4.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6237 0.6212 5.5668 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6726 -0.7269 6.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1543 -0.8983 7.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1472 -1.9160 5.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6162 -0.5183 3.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0698 -0.2742 1.9999 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1969 0.4394 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7035 -0.9889 0.8040 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.0502 -2.0412 2.3229 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1969 -1.6010 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1743 0.6134 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9317 1.4218 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6542 2.2192 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2294 1.4835 4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9763 1.4191 6.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6969 -2.0097 4.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1109 -1.7675 5.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2641 -2.8076 5.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1326 -0.9401 4.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4533 -1.1824 3.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5140 1.3810 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7914 0.5836 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7735 -0.9889 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5535 -2.6064 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5535 -1.0265 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1269 -1.6010 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 29 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=[S@@]1OC[C@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
+ OpenBabel08191913513D
+
+ 25 27 0 0 1 0 0 0 0 0999 V2000
+ 0.9694 0.0903 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4999 0.0903 -0.0303 S 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0175 -0.4257 -1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6885 -1.7126 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8763 -2.9489 -0.8692 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0655 -3.2928 0.6317 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3857 -2.1549 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4915 -4.7019 0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9032 -5.3427 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4458 -4.2012 -1.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9739 -4.3459 -3.2888 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9655 -4.1841 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0832 -5.4800 1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0182 -6.2956 3.4280 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4752 -3.8473 -2.4823 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2678 -7.0580 -0.9760 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4793 -6.2432 -1.2450 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7276 -4.7037 0.9221 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7351 -1.9305 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7390 -0.8829 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8987 -2.7616 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0252 -3.3483 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2118 -2.7288 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4835 -1.6411 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 2 1 2 6 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC(=O)NCc1ccccc1
+ OpenBabel08191913513D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9402 0.0629 0.0497 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7202 0.0629 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2269 0.4293 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9576 -0.3860 2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8718 1.7265 2.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0267 2.6695 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7600 2.9510 2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3852 4.2641 2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6170 4.4082 3.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3997 3.4314 3.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0112 2.1601 3.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0405 1.9368 2.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0769 -0.9107 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0769 0.7786 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2118 1.9724 2.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5617 3.5833 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7682 2.2439 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8147 5.0942 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7500 5.3760 3.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2901 3.6245 4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5337 1.3272 3.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2820 0.9365 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 13 1 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3
+ OpenBabel08191913513D
+
+ 32 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0685 0.0727 -0.0051 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3985 0.0727 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4722 1.1657 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3514 2.5477 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4867 3.3324 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7453 2.7492 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.6253 -1.7458 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5434 2.2008 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6543 -3.2720 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1132 -3.2524 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3830 3.0029 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3954 4.3985 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6166 3.3704 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3054 -0.2651 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2586 2.7060 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3889 -2.7893 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 31 1 0 0 0 0
+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2
+ OpenBabel08191913513D
+
+ 36 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9750 -0.0880 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2459 -0.0880 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9853 1.1878 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3258 1.2059 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0346 2.4938 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0093 3.4701 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3376 3.8395 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0980 -0.0505 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3685 -0.0175 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3923 -1.3449 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9865 -1.3659 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3046 -2.5810 0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0072 -3.7724 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2551 -5.0933 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3973 -3.7684 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1068 -2.5490 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4523 -2.8289 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6607 -4.1998 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4106 -4.8381 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3358 -6.2297 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4983 -6.9787 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7366 -6.3460 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8190 -4.9697 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4448 2.1112 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0204 3.4123 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7306 3.9765 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7478 4.6625 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9141 3.8742 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5172 -5.6487 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5168 -5.6568 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2020 -4.9041 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1928 -2.1275 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3829 -6.7165 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4448 -8.0474 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6322 -6.9316 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7768 -4.4926 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 24 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 8 9 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 16 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 23 2 0 0 0 0
+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 33 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 34 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 35 1 0 0 0 0
+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](C(=O)NCc1ccc(cc1)Cl)Br
+ OpenBabel08191913513D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ 1.0852 0.2666 2.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5785 -0.5678 1.3516 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0852 0.0241 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1525 0.7133 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3151 -0.1971 -1.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9193 -0.9944 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0880 -0.1410 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3538 -0.6602 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3903 0.1891 -2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1319 1.5437 -2.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8872 2.0871 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8566 1.2214 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4292 2.5930 -2.8434 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3815 -0.5678 1.3516 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5392 1.1570 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8151 -0.3048 3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2849 0.5293 3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9352 -1.5717 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6374 0.2025 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8168 -1.8414 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0977 -1.3284 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5303 -1.7112 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3705 -0.1975 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7222 3.1425 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8811 1.6116 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
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+ 2 18 1 1 0 0 0
+ 2 3 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C
+ OpenBabel08191913513D
+
+ 61 60 0 0 1 0 0 0 0 0999 V2000
+ 0.9834 -0.0253 0.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4134 -0.1633 -1.5110 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9235 1.0200 -2.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9235 -1.4700 -2.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2966 -0.1633 -1.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4517 0.9309 2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4654 0.4210 1.3064 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9754 1.4214 0.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5446 1.4214 0.3473 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.0512 1.5386 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1843 2.2886 2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7577 2.0271 3.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1317 1.4270 4.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9814 0.7600 3.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4303 0.8611 2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0179 0.2111 -0.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4821 2.7975 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4326 -2.2881 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4800 -1.4169 -0.3632 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9900 -0.9910 0.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.6081 0.1694 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5078 0.3896 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1254 3.5257 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5521 2.7975 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1254 3.0380 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3117 -3.1442 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4903 -1.7488 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7138 -2.6054 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5952 -0.6008 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3466 -0.0046 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8867 -1.3328 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8240 -0.0625 3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8843 2.3872 3.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1544 3.9948 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1757 3.4021 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6707 1.0787 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6700 -1.5356 2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 -1.6418 2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5666 -1.9518 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 -2.9382 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 5 31 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 29 59 1 0 0 0 0
+ 29 60 1 0 0 0 0
+ 29 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2
+ OpenBabel08191913513D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0676 -0.0723 0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3385 -0.0723 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4685 -0.9996 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9752 0.3559 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9752 -1.2745 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9752 -2.0801 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0735 0.8876 0.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0478 1.8149 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2878 2.8074 2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7482 4.1352 2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1647 5.1109 3.2324 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.9382 4.7906 4.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3596 3.4711 4.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7116 2.4734 3.3724 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.0737 1.2530 3.5194 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.4433 3.1498 4.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0775 4.1531 5.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6628 5.4703 5.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5931 5.8076 4.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6185 1.1166 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6185 -0.5138 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0935 0.8876 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5128 1.1161 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5855 4.3823 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7673 2.1353 5.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9138 3.9176 6.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1920 6.2345 6.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2593 6.8224 4.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M CHG 4 13 1 14 -1 17 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)C[C@@H]1OC1
+ OpenBabel08191913513D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3187 0.0139 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8010 -0.7008 -1.2967 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.4296 -2.1671 -1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8032 -1.0704 -2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6949 -0.4900 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6727 1.0236 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7173 -0.1495 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7325 -0.8840 -3.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7677 -0.8259 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 13 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 8 20 1 0 0 0 0
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+ 9 21 1 6 0 0 0
+ 10 11 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(N)ccc1N
+ OpenBabel08191913513D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0791 -0.0579 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6057 0.1501 -1.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9488 1.3381 -2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2872 1.8202 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5362 3.1739 -2.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8482 3.7591 -1.9886 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6062 3.9099 -2.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3584 3.3515 -3.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0002 2.0952 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3946 1.6328 -2.6365 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7224 -0.9993 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7224 0.7268 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1491 -0.0579 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0292 4.7422 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1
+ OpenBabel08191913513D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](C=O)CC
+ OpenBabel08191913513D
+
+ 16 15 0 0 1 0 0 0 0 0999 V2000
+ 0.9194 2.0239 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
+ OpenBabel08191913513D
+
+ 68 72 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O
+ OpenBabel08191913513D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+]
+ OpenBabel08191913513D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 26 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO
+ OpenBabel08191913513D
+
+ 65 63 0 0 0 0 0 0 0 0999 V2000
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+ 24 65 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C
+ OpenBabel08191913513D
+
+ 24 24 0 0 1 0 0 0 0 0999 V2000
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3
+ OpenBabel08191913513D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl
+ OpenBabel08191913523D
+
+ 64 63 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1)N.Cl
+ OpenBabel08191913523D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
+ OpenBabel08191913523D
+
+ 68 71 0 0 1 0 0 0 0 0999 V2000
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+ -5.5029 0.6572 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7805 0.3963 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7786 2.1336 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 68 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2
+ OpenBabel08191913523D
+
+ 29 31 0 0 1 0 0 0 0 0999 V2000
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+ -1.2260 -0.3180 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1217 1.6029 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1cccnc1)C
+ OpenBabel08191913523D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9359 0.0767 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3992 -2.0007 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2410 -3.3608 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3071 -3.3352 2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3854 -1.3251 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1522 -3.3785 3.5848 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0945 -4.0766 4.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5822 -5.0248 5.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4647 -5.6049 6.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7863 -5.2220 6.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2863 -4.3314 5.3849 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4402 -3.7686 4.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4336 -5.0451 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4150 -0.2584 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5468 -5.2945 5.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1213 -6.3397 6.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4491 -5.6607 6.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8233 -3.0535 3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4384 -1.2685 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N
+ OpenBabel08191913523D
+
+ 35 34 0 0 1 0 0 0 0 0999 V2000
+ 0.9370 -1.7397 -1.6490 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4470 -0.4031 -1.2829 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.0730 -0.4031 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5797 0.9791 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5797 1.6349 -3.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5397 1.2837 -4.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0330 -0.0985 -5.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -4.2703 -2.0832 -4.3953 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4297 -0.6587 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6497 0.9791 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2230 1.2347 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4297 2.9710 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0030 1.9981 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2230 2.3522 -4.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2230 0.6619 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3897 0.9511 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6097 1.2837 -4.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1830 2.0010 -5.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9630 -0.0985 -5.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5300 -1.6607 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1830 -1.3772 -6.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5430 -0.4497 -6.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O
+ OpenBabel08191913523D
+
+ 85 94 0 0 1 0 0 0 0 0999 V2000
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+ 0.5047 1.1141 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1244 1.5982 2.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7785 1.4050 2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCC(=O)O.[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 16 13 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 9 1 10 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C
+ OpenBabel08191913523D
+
+ 42 45 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2[C@H]3O[C@H]3c3c(-c2cc2c1cccc2)cccc3
+ OpenBabel08191913523D
+
+ 34 38 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ncnc2c1nc[nH]2
+ OpenBabel08191913523D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ -1.7840 1.9200 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1890 0.7400 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCCCC[C@H]2[C@H](CCCC1)O2
+ OpenBabel08191913523D
+
+ 35 36 0 0 1 0 0 0 0 0999 V2000
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+ 1.1723 -2.6883 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8730 -1.0856 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4658 -1.9419 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 12 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C
+ OpenBabel08191913523D
+
+ 45 46 0 0 1 0 0 0 0 0999 V2000
+ 0.6884 1.6295 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3963 1.3929 -0.3951 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.6763 4.0046 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5558 2.9441 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.5133 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4434 1.0342 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9082 3.1784 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3854 4.4789 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4905 5.5495 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1496 5.3050 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9939 6.9758 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2328 7.1970 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0157 8.1376 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8681 4.7305 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1128 1.1966 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5232 -0.3590 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5854 1.0085 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9378 1.6476 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4998 1.0996 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4632 6.1249 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5204 8.1369 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2912 8.0355 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5468 9.0581 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1839 4.2385 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4223 4.3477 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0418 5.7824 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 20 1 0 0 0 0
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+ 19 43 1 0 0 0 0
+ 19 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc2cccc3c2c1C=C3
+ OpenBabel08191913523D
+
+ 37 42 0 0 1 0 0 0 0 0999 V2000
+ 0.3673 -1.9948 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6165 -0.6373 1.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.3199 1.5306 1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0153 -0.3878 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3691 0.6203 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0623 2.2739 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5213 4.6255 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3395 3.2704 6.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN[C@@H](C(=O)N([C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)[C@H](c1ccc(cc1)O)C(=O)N)CC(=O)O
+ OpenBabel08191913523D
+
+ 60 62 0 0 1 0 0 0 0 0999 V2000
+ -1.5351 1.4257 5.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9780 2.5899 3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2649 5.1796 6.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 34 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl
+ OpenBabel08191913523D
+
+ 47 49 0 0 1 0 0 0 0 0999 V2000
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+ 26 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1nc(N)c2c(n1)[nH]cn2
+ OpenBabel08191913523D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -3.0120 0.9110 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7160 0.4880 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5510 -0.8600 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2880 -1.3210 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0900 -2.6370 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7750 -0.4310 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4640 0.9000 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7680 1.4500 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6710 1.5610 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6280 0.5890 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2208 1.9042 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7722 0.2341 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8539 -3.0018 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8827 -3.2774 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8197 2.5699 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6762 0.8028 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2
+ OpenBabel08191913523D
+
+ 38 41 0 0 1 0 0 0 0 0999 V2000
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+ -1.3234 0.5246 1.1515 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.8092 -0.8833 1.0597 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2269 -1.2032 0.8335 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.9103 -1.4525 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9430 -0.4546 3.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3294 -0.9067 4.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9495 -2.0484 4.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9404 -2.9668 3.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4594 -2.6408 2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8948 -0.0448 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2929 1.1157 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8261 1.3715 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3104 1.9231 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3280 3.2154 -1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5005 3.6858 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6651 2.9152 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6862 1.6376 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5076 1.1726 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2340 -0.0370 -0.2161 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9066 0.0161 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7025 0.9539 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5514 -1.3327 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3036 -2.0808 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6983 0.5656 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1035 -0.2799 5.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4331 -2.2441 5.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3132 -3.9535 3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5279 -3.3510 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6652 2.4097 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2911 1.0989 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4433 3.8171 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5225 4.6643 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5593 3.3137 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5743 1.0408 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9030 -0.7874 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C
+ OpenBabel08191913523D
+
+ 38 38 0 0 1 0 0 0 0 0999 V2000
+ 1.0714 0.0491 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5907 -3.7168 -1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2671 -4.2601 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2016 -3.0054 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3006 -2.3171 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4821 -2.2894 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8497 -1.4019 0.4729 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4771 -3.6506 -1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3063 -3.6537 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9072 -4.4634 -1.7211 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7148 -0.7042 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9214 -2.4675 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8083 -4.3435 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3754 -4.0926 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8822 -4.9751 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5439 -4.1717 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3119 0.7165 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3119 -0.4455 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3119 -0.9945 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC[C@H]1C[C@@H](C)[C@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C
+ OpenBabel08191913523D
+
+127129 0 0 1 0 0 0 0 0999 V2000
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+ 58127 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C(=C(/C(=O)O)\Cl)/C(Cl)Cl
+ OpenBabel08191913523D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+ 2.2309 1.6549 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1
+ OpenBabel08191913523D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1)N.Cl
+ OpenBabel08191913523D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 -1.1390 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C
+ OpenBabel08191913523D
+
+ 29 30 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)N(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C
+ OpenBabel08191913523D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1c2ccccc2-c2c(C1=O)c1ccccc1cc2
+ OpenBabel08191913523D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+ 20 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1.Cl.Cl
+ OpenBabel08191913523D
+
+ 51 52 0 0 0 0 0 0 0 0999 V2000
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+ 3.3809 -1.2673 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8909 -2.4521 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3809 -3.6672 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8742 -3.6985 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9695 -5.3846 2.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1268 -4.0000 3.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1658 -3.5330 3.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0639 -4.4237 4.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9439 -5.7733 4.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9084 -6.3008 3.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7915 -8.0907 2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3317 -11.7955 2.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2958 -12.2732 2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4479 -3.3129 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2901 -2.4790 3.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8555 -4.0325 5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6365 -6.4303 4.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1524 -9.4814 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0040 -12.4841 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1772 -13.3277 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3764 -11.7843 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3698 -0.0824 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3471 0.0151 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C[C@H]1[C@H](C1(C)C)C(=O)O)C
+ OpenBabel08191913523D
+
+ 28 28 0 0 1 0 0 0 0 0999 V2000
+ 0.9564 0.0613 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4498 1.4723 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3324 2.0889 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8390 3.4998 -0.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6704 3.6454 0.9219 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.4593 4.5191 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7314 4.2867 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6784 5.9675 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1345 2.6909 2.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3369 2.7306 2.4196 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2246 1.7548 2.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8170 2.1943 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5998 -0.2824 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5908 1.5806 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8689 3.6306 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6499 4.0735 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5915 3.3790 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6183 4.2113 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0915 6.2075 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7138 6.1272 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3851 6.5934 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5299 1.1268 3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4543 1.6366 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8810 2.2861 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3741 3.1683 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+ 12 27 1 0 0 0 0
+ 12 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@]1(O)C=CO[C@@H]1O2)CCC(O)(C)C
+ OpenBabel08191913523D
+
+ 50 54 0 0 1 0 0 0 0 0999 V2000
+ 1.0642 0.0280 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3542 -0.7789 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7851 -0.2175 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2619 -0.8179 -2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1222 -2.2017 -2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1918 -2.7850 -1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9140 -5.5252 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0370 -4.1199 -2.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0217 -3.0168 -3.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4711 -2.8326 -3.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8447 -1.3626 -3.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6802 -0.9230 -4.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2941 -1.1785 -2.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9452 -0.5475 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0642 0.0280 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2752 0.6257 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7058 -0.2423 -3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2291 -4.0771 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8977 -2.6854 -4.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7587 -4.0515 -3.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1044 -3.4064 -3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5951 -3.1639 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7266 -1.0441 -4.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4181 -1.5098 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5571 -0.1437 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9274 -1.7523 -3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0692 -0.8788 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9249 -0.6772 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2082 0.4872 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)/N=N/N(C)C
+ OpenBabel08191913523D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9012 1.1160 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3209 1.1197 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0589 -0.1515 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0524 2.3946 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6925 -0.2070 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6558 -0.2062 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3658 -0.9666 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8109 2.9546 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7742 2.9554 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1047 2.2018 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)C[C@@H]1OC1
+ OpenBabel08191913523D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 1.0298 -0.0370 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5565 -1.1589 -0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8995 -1.3106 -2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0892 -1.6445 -2.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4057 -2.0250 -4.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6230 -1.7613 -4.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5368 -1.3704 -3.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1529 -1.1062 -2.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9886 -1.8858 -6.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7618 -3.3170 -6.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.3412 -3.8751 -6.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5056 -4.5983 -5.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6731 -0.0909 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6731 0.8624 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0998 -0.0370 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1327 -1.6172 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2520 -2.5637 -4.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5656 -1.2688 -3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8704 -0.7324 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3761 -1.2249 -6.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0180 -1.6269 -6.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5234 -3.1074 -7.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8954 -5.5945 -5.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5891 -4.5912 -4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(CNC(=O)[C@H](Br)C)ccc1OC
+ OpenBabel08191913523D
+
+ 33 33 0 0 1 0 0 0 0 0999 V2000
+ -9.3246 -1.8944 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9864 -1.6472 -0.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7233 -1.0958 -2.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7683 -1.7117 -3.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4327 -0.9823 -4.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1371 -1.3404 -4.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0054 -1.1437 -3.9774 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1362 -2.2768 -3.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1577 -2.1068 -2.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4508 -3.6440 -4.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.1118 -4.9392 -3.6045 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4244 -3.5641 -5.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1668 -0.0121 -4.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1387 0.5083 -3.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4354 -0.0701 -2.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5133 0.4336 -1.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8255 -0.1593 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3276 -2.3074 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7806 -2.5859 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8739 -0.9762 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3247 -2.6536 -2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1713 -2.3639 -5.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0147 -0.7120 -5.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8232 -0.2210 -3.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4218 -3.9557 -3.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6459 -4.5266 -6.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1554 -2.8571 -6.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4534 -3.2525 -6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0094 0.3473 -5.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6760 1.3786 -4.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0713 -1.1906 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9804 -0.0824 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.6601 0.3482 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+n1ccc(cc1)c1ccncc1
+ OpenBabel08191913523D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ -1.3480 -0.0500 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7010 1.1260 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6770 1.2160 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4420 0.0470 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7650 -1.1660 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6110 -1.1650 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9610 0.1005 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2230 0.6673 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8435 0.6141 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1706 0.0162 -0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8825 -0.5429 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2573 -0.5137 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2752 2.0288 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1549 2.1732 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3063 -2.0889 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1180 -2.1070 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7224 1.1387 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2896 1.0671 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3554 -1.0397 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7772 -0.9581 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1OC(=O)C=C1CCl
+ OpenBabel08191913523D
+
+ 14 14 0 0 1 0 0 0 0 0999 V2000
+ 2.1280 0.5510 0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1470 0.0690 -0.4340 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0430 0.8540 -0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0730 0.0510 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1960 0.4960 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6050 -1.3360 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6790 -1.3160 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5591 -3.2768 1.5140 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9535 -0.0063 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6126 0.1015 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1932 -2.1893 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2184 -3.2525 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5760 -2.2558 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc2c1-c1ccccc1[C@@H]2C
+ OpenBabel08191913523D
+
+ 29 31 0 0 1 0 0 0 0 0999 V2000
+ 1.0326 -0.0902 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5260 -0.9202 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7726 -2.2761 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5029 -3.0622 -2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0297 -2.4933 -3.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2872 -1.1396 -3.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0134 -0.3385 -2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3804 1.0668 -2.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2960 2.2275 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7102 3.4346 -2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2087 3.5006 -3.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2947 2.3554 -4.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8829 1.1436 -3.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8542 -0.2477 -4.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.2592 -0.6943 -4.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6760 -0.5103 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6760 0.9141 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1026 -0.0902 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1745 -2.7220 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7065 -4.1123 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2420 -3.1041 -4.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0900 2.1808 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6455 4.3231 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5286 4.4395 -4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6810 2.4094 -5.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2636 -0.2867 -5.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7911 0.1892 -5.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2986 -1.4072 -5.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7080 -1.1137 -4.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1n(/N=C/c2ccccc2)nnc2c1[nH]c1c2cccc1
+ OpenBabel08191913523D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9572 0.0597 0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2281 0.0597 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9074 -1.1187 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8316 -3.4872 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0585 -4.7959 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9440 -4.9787 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0707 -6.0565 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4179 -7.0232 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4131 -5.7930 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3004 -1.1455 0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9015 -3.4978 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8806 -6.0823 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2515 -7.8398 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)O[C@@H](C(=O)C(C)(C)C)n1cncc1
+ OpenBabel08191913523D
+
+ 37 38 0 0 1 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8266 0.0112 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5319 1.2435 0.0675 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.7442 1.5423 2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7030 2.6158 3.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0569 3.6593 2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(CC)c(=O)[nH]c1=O
+ OpenBabel08191913523D
+
+ 34 35 0 0 1 0 0 0 0 0999 V2000
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+ 16 34 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H](c1ccc(cc1)Oc1nccs1)C
+ OpenBabel08191913523D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ -1.9540 1.8575 -2.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7710 0.8744 -1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7710 0.2977 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2234 1.5830 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6210 2.2642 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4143 0.5853 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8410 0.2977 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4143 -0.6835 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCNCC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C.Cl
+ OpenBabel08191913523D
+
+ 59 59 0 0 1 0 0 0 0 0999 V2000
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+ 27 59 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl.Cl
+ OpenBabel08191913523D
+
+ 52 53 0 0 1 0 0 0 0 0999 V2000
+ -2.1234 1.2636 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2435 -7.3432 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7800 -6.9920 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9647 -6.4211 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5029 -7.5214 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7447 -7.5529 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6166 -2.6702 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCNc1ccc(cc1)/N=N/c1ccc(cc1)NCCO
+ OpenBabel08191913523D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+ -0.5476 0.6780 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C
+ OpenBabel08191913523D
+
+ 52 54 0 0 1 0 0 0 0 0999 V2000
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+ -0.7619 0.5491 3.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.9991 1.7763 4.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6974 3.1694 3.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[C@H](OS(=O)(=O)C)C
+ OpenBabel08191913523D
+
+ 21 20 0 0 1 0 0 0 0 0999 V2000
+ 0.2785 -2.0716 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5509 -2.4632 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0827 -0.4286 0.1417 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0050 -1.5046 0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5756 1.0666 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5509 -1.3160 -3.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1751 -1.6891 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0497 -2.9308 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4819 -1.3193 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3112 -3.2155 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3458 -2.8457 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1276 -1.2542 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1849 1.8189 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4112 1.4245 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8894 0.8403 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9076 -0.4649 -4.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9076 -2.2106 -3.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5191 -1.3160 -3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccc3c(c2c1)cccc3
+ OpenBabel08191913523D
+
+ 40 44 0 0 1 0 0 0 0 0999 V2000
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+ -0.5072 2.2376 3.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8102 5.1501 3.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9708 7.2460 7.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2493 7.5721 8.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5402 -1.1948 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2993 0.4339 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0464 2.8911 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3813 4.9509 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8631 6.9126 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7711 7.8745 7.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C
+ OpenBabel08191913523D
+
+ 76 81 0 0 1 0 0 0 0 0999 V2000
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+ -1.4717 3.4724 -4.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4176 3.0138 -4.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8847 3.8446 -5.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3999 5.1506 -6.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9937 4.7615 -4.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O.[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 28 1 29 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1.Cl
+ OpenBabel08191913523D
+
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)Cc1ccccc1OC[C@H]1CO1
+ OpenBabel08191913523D
+
+ 34 36 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNC(=O)[C@H](O)C
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC[C@H](CCC=C(C)C)C
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)S(=O)(=O)O.CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O
+ OpenBabel08191913523D
+
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+ 33 67 1 0 0 0 0
+M CHG 1 30 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2-c3c4OCOc4cc4c3[C@@H](Cc2cc1OC)N(C)CC4
+ OpenBabel08191913523D
+
+ 46 50 0 0 1 0 0 0 0 0999 V2000
+ 1.0224 -0.0094 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5490 0.5264 1.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8921 -0.0996 2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0615 -0.1491 3.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2827 -0.6169 4.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7232 -0.6785 5.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0368 -0.2840 5.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4593 0.1937 4.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8072 0.5960 4.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2877 0.0499 6.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9413 -0.3614 6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2317 -1.2379 8.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3132 -1.1619 7.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5403 -0.9789 4.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4950 -0.8840 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8603 -3.2027 8.4940 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4368 -2.6990 7.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2829 -3.1831 9.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7937 -1.7587 9.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0627 0.1706 3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0400 1.3981 4.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9396 0.9240 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2251 -0.9035 8.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3440 -3.3207 6.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0772 -1.6963 7.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2690 -2.7133 6.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0254 -3.5497 10.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0637 -3.8048 9.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0129 -1.1370 9.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6259 -1.7444 10.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 27 1 0 0 0 0
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+ 25 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)[C@@H]1O[C@H]1C(=O)c1ccccc1
+ OpenBabel08191913523D
+
+ 29 31 0 0 1 0 0 0 0 0999 V2000
+ 2.1370 -0.0110 -0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7800 -0.0010 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2340 1.1920 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9460 0.0020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2590 -1.1770 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1270 -1.1860 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4660 0.0108 -0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -5.3198 -1.7207 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.7841 -1.2783 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8168 -0.4850 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6620 0.7555 -2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.3119 0.4012 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7056 2.1035 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7604 2.1235 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7951 -2.1029 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4596 0.9846 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7123 -2.1987 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9709 -2.1568 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7910 -0.9205 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4985 1.3966 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1941 2.1233 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3158 0.7805 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 28 1 0 0 0 0
+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2
+ OpenBabel08191913523D
+
+ 22 24 0 0 1 0 0 0 0 0999 V2000
+ 0.4060 1.8390 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4660 1.2080 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3900 0.3220 0.2620 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1300 -1.1480 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7840 -1.5090 0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.2190 -1.2930 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6380 -1.5840 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4870 -0.3200 -0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9750 1.6660 -0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.8560 0.8160 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6150 2.8813 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4219 1.3586 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9868 0.6148 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1755 0.9426 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2898 -2.1916 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0196 -1.9978 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1753 -0.2614 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6518 -1.9028 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0385 -2.3565 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4110 -0.7378 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7947 2.4676 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 22 1 6 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ncnc2c1nc[nH]2
+ OpenBabel08191913523D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9283 0.0416 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4716 0.8470 -1.0657 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4269 1.5437 -1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5132 0.9526 -2.4722 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3143 1.6571 -3.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2010 2.9376 -3.6540 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1103 3.4949 -3.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1631 2.8756 -2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1944 3.7907 -1.9466 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5638 4.9189 -2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7273 4.8098 -3.2700 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9283 0.0416 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5312 0.9632 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1499 1.1267 -3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0139 5.8320 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1982 5.5439 -3.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 15 1 0 0 0 0
+ 11 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#C/C=C/C#N
+ OpenBabel08191913523D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
+ 2.9030 -0.1830 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8390 0.2140 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4340 0.5180 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4340 -0.5180 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8390 -0.2140 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9030 0.1830 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0872 1.5301 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0872 -1.5301 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
+ 5 6 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@]12SS[C@@]3(N(C1=O)[C@@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C
+ OpenBabel08191913523D
+
+ 35 38 0 0 1 0 0 0 0 0999 V2000
+ 0.9191 -0.0574 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4458 -0.9373 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9525 -2.3436 0.7205 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.2359 -1.6895 0.1989 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4732 -2.1653 -2.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.5143 -3.1090 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1895 -4.0280 2.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5511 -3.3526 -3.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5158 -3.1915 -2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1614 -3.7524 -2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4037 -4.8750 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8025 -0.6104 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6242 -0.9373 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6715 -2.0892 -4.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8923 -5.7422 -6.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6560 -3.7115 -6.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0917 -4.7911 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2540 -3.9656 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4803 -2.9569 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2486 -5.4420 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3049 -5.1999 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4232 -5.0213 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2c1cccn2
+ OpenBabel08191913523D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9872 -0.0060 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2522 -0.6510 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6687 -1.8438 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1469 -2.4651 -2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8332 -1.9214 -3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3067 -0.6681 -2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7168 -0.0390 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1920 1.2168 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8460 1.9378 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5832 1.2164 -3.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3154 -0.0405 -3.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4772 0.4415 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0072 -0.0060 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4558 -2.3206 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5211 -3.4291 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2487 -2.4358 -4.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0716 1.6116 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7700 3.0030 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3797 1.6898 -3.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C
+ OpenBabel08191913523D
+
+ 64 68 0 0 1 0 0 0 0 0999 V2000
+ 1.0324 -0.0060 -0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5424 -0.0822 -1.4783 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 37 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)CC[C@@H]1OC1
+ OpenBabel08191913523D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
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+ -1.2219 -4.3755 3.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1708 -4.8383 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O
+ OpenBabel08191913523D
+
+ 48 48 0 0 0 0 0 0 0 0999 V2000
+ -1.7450 -1.5910 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4810 -0.7740 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0913 -2.1693 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1268 0.8859 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2nccc1
+ OpenBabel08191913523D
+
+ 28 31 0 0 1 0 0 0 0 0999 V2000
+ -0.7828 0.9883 -0.8443 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5902 0.7303 -1.0986 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 17 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CO[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl
+ OpenBabel08191913523D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ 1.0148 0.0796 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5415 -0.6285 -1.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0148 0.0015 -2.2588 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.6001 2.1453 -1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3994 3.1855 -0.4402 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6581 -0.3951 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5235 -0.5003 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3271 1.3883 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN([P@@](=O)(OCCC(=O)O)N)CCCl
+ OpenBabel08191913523D
+
+ 31 30 0 0 0 0 0 0 0 0999 V2000
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+ 3.2028 0.7224 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2028 -0.9924 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4228 0.2369 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9961 -0.5237 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1894 2.6788 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0615 2.1498 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3938 0.4385 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8178 -0.1355 -3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5054 0.2715 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3888 2.7976 -5.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9587 2.6515 -5.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0361 1.3542 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0361 2.5020 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1839 0.4673 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2428 0.6610 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 29 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)/C(=C\C(=O)O)/Br.[Na+]
+ OpenBabel08191913523D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0407 -0.0004 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5673 -1.3385 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9104 -2.2461 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1603 -2.9095 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2167 -3.9100 -2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4076 -3.9980 -3.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4085 -3.2654 -2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1383 -2.3627 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6524 -4.8671 -4.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6296 -5.5812 -4.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7580 -5.5100 -4.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7135 -6.1771 -4.8091 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9867 -4.6981 -3.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4418 -4.9589 -5.1702 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0530 0.0272 0.0803 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.6840 0.5314 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6840 0.4762 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1107 -0.0004 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1801 -2.6856 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5139 -4.6465 -2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4167 -3.3969 -2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9246 -1.7481 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8020 -6.1930 -5.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8996 -4.6513 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M CHG 1 15 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C
+ OpenBabel08191913523D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9672 -0.0411 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4605 0.0597 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2702 1.0397 1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8156 -0.9764 2.3250 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6607 -2.1100 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2631 -3.3759 2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2524 -4.3710 2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3070 -4.2441 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6078 -2.9763 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7548 -1.9292 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1140 -5.4037 0.9472 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1223 -5.2423 0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9293 -6.4018 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3065 -6.2780 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0152 -7.3128 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4928 -8.4751 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1278 -8.5539 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3625 -7.5297 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3337 -9.6223 -1.5063 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7981 -9.4936 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7103 -10.8983 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6105 0.7949 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6105 -0.9481 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0372 -0.0411 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4756 -0.9087 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2955 -3.5826 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1382 -5.2902 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5206 -2.7969 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9742 -0.9594 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7904 -5.4728 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0460 -7.1417 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6487 -9.4258 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3001 -7.6420 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2140 -10.1995 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1788 -9.6854 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0672 -8.5023 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1199 -11.2631 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0848 -10.7491 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4724 -11.6114 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 20 34 1 0 0 0 0
+ 20 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=C[C@@]2(O)CC(CC2[C@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C
+ OpenBabel08191913523D
+
+ 38 41 0 0 1 0 0 0 0 0999 V2000
+ 1.0417 0.0773 -0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3126 0.0773 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0726 0.6461 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1266 1.4389 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5611 1.8123 -0.3884 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1448 1.0808 -1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5881 2.6825 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1275 3.3465 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1180 4.3787 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0094 4.2820 2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6514 4.8217 3.1339 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6356 0.2841 2.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.4868 6.3282 3.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0267 1.3776 3.4477 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6003 1.0211 4.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5276 2.6133 3.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9584 3.7843 4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7750 3.8934 5.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3827 2.3122 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4326 4.0424 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8476 -0.3231 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6614 1.8070 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3854 0.4790 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3965 2.0763 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2540 3.4512 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1613 4.1866 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4447 5.3604 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5764 4.4083 3.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5595 6.6216 3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2951 6.8157 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0860 1.4726 3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6112 1.1380 4.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0886 1.5905 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7744 2.7965 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4648 1.8214 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2548 4.7702 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8233 4.5270 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1384 3.3199 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 22 1 0 0 0 0
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+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 20 36 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1Cl
+ OpenBabel08191913523D
+
+ 34 37 0 0 1 0 0 0 0 0999 V2000
+ 1.0374 0.0583 0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5640 -0.9364 -0.8239 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.4965 -1.3467 -1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6325 -0.5684 -3.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9089 0.7092 -3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2799 0.8142 -2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6864 -0.2983 -1.4308 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.4155 -1.2794 -2.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1162 1.9114 -2.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8336 2.9149 -3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3615 2.9062 -4.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3546 1.8505 -3.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6318 1.9801 -4.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9160 2.9943 -5.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1931 3.1217 -5.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4232 4.0995 -6.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4251 4.9905 -7.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1766 4.9341 -6.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8757 3.9595 -5.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6270 3.9042 -5.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6234 5.1048 -5.4851 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0374 0.0583 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4184 -1.8478 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0479 -2.2608 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2676 -0.8721 -3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3002 0.0978 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0513 -1.8029 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0147 1.9670 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5254 3.7227 -3.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4030 1.3027 -4.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9792 2.4510 -5.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3958 4.1858 -7.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6459 5.7378 -7.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4248 5.6262 -6.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 23 1 1 0 0 0
+ 3 4 2 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 17 33 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1C=Cc2c([C@@H]1O)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913523D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
+ 1.0104 0.7001 -2.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4588 0.9691 -0.9537 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.8984 2.2857 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3417 3.4239 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7257 3.3976 -1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4145 2.2022 -2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0442 0.9762 -1.2264 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.7468 0.9849 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4188 2.1343 -2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7732 3.2665 -3.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0865 4.4812 -3.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0539 4.5560 -2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3879 5.7826 -2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7216 6.8872 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7511 6.8422 -3.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4343 5.6269 -4.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4683 5.5546 -5.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1393 4.3250 -5.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8035 3.2229 -4.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8016 6.7058 -5.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1244 7.8873 -5.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1106 7.9690 -4.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9877 1.5317 -2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8154 0.2141 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6700 2.3054 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6660 4.3550 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3056 0.1017 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9492 1.5459 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9314 1.2095 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3917 5.8403 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2003 7.8051 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9222 4.2670 -6.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3240 2.3046 -4.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5826 6.6714 -6.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3908 8.7597 -6.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6001 8.8965 -4.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 2 1 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 19 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 2 0 0 0 0
+ 12 13 1 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 32 1 0 0 0 0
+ 19 33 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]([C@H]1C(=O)N2[C@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O.[Na+]
+ OpenBabel08191913523D
+
+ 35 36 0 0 1 0 0 0 0 0999 V2000
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+M CHG 1 20 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+S=C=NCCc1ccccc1
+ OpenBabel08191913523D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/OC[C@@H](CO)O
+ OpenBabel08191913523D
+
+ 36 35 0 0 1 0 0 0 0 0999 V2000
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+ 16 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C1=C/C(=C/C=C/2\C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)/C=C(C1=O)C(C)(C)C)(C)C
+ OpenBabel08191913523D
+
+ 74 75 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@]1(OCCc2c1[nH]c1c2cccc1[C@H](O)C)CC(=O)O
+ OpenBabel08191913523D
+
+ 43 45 0 0 1 0 0 0 0 0999 V2000
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+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
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+ 2 27 1 0 0 0 0
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+ 19 42 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 22 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C1CC[C@H]2C[C@@H]1C2(C)C
+ OpenBabel08191913523D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ 0.9047 0.0047 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5120 1.0645 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4766 1.8216 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8744 3.1282 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4072 3.7984 1.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9801 3.0321 2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5717 2.0636 1.2829 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.6467 3.2912 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6065 4.1767 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1718 3.0163 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3697 -0.8485 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9747 0.0047 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7442 2.1232 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6937 0.7905 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6296 3.8862 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7062 2.4971 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1267 4.8300 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0787 3.4661 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8013 2.5614 3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4093 1.4298 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8198 5.0668 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4635 3.5361 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3663 4.4346 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3297 2.9957 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8475 3.7866 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6714 2.0706 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O.OC(=O)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913523D
+
+ 53 52 0 0 1 0 0 0 0 0999 V2000
+ -0.3491 0.4932 2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0817 -0.9788 1.7623 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.3207 -1.1636 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9259 -0.9932 -0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6759 -1.2756 -1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6017 -2.7852 -2.0344 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.0860 -3.3467 -0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1430 -3.1215 -3.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9433 -1.9221 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3927 -3.3375 -0.0016 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.4673 -4.2653 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4792 -3.5788 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2576 -1.7295 2.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9778 -0.0974 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2678 0.8252 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9033 1.6509 -1.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2522 0.8252 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7255 -0.4436 -1.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3825 -0.9324 -2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3800 -1.3819 -3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0994 -1.7568 -4.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8077 -1.6815 -5.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0933 -0.8463 -3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1460 -0.3020 -1.9178 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4889 -2.1470 -6.7392 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0321 0.7578 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7093 -1.3192 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5833 -1.1516 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0646 -0.5995 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3751 -2.6984 -4.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1252 -1.7165 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8507 -1.7981 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8385 -3.4651 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2447 -3.7651 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0916 -4.5751 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0334 -3.4513 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9969 -1.4113 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9778 -0.0974 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6088 1.0244 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6088 1.5820 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3856 -1.4380 -2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8817 -2.1092 -5.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2473 -1.1648 -4.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 27 1 0 0 0 0
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+ 23 53 1 0 0 0 0
+ 24 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC/C(=C(/CO)\Br)/Br
+ OpenBabel08191913523D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
+ 0.9462 -0.0756 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4729 0.9464 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9796 0.6917 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2684 1.3620 4.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2352 3.2778 2.0051 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5061 -0.9693 3.2388 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9462 -0.0756 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8296 1.8958 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5971 0.9464 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9117 2.1321 4.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9117 0.4127 4.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0217 0.6423 3.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2
+ OpenBabel08191913523D
+
+ 17 18 0 0 1 0 0 0 0 0999 V2000
+ 1.0012 -0.0064 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5279 -1.0615 0.7243 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.3539 -1.1233 1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0061 -2.1647 2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9116 -3.4492 1.4203 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9971 -3.4204 0.1782 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.3090 -2.0989 -0.1057 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.0711 -2.3877 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5508 -4.1598 1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0012 -0.0064 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4201 -0.9723 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4554 -0.2363 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6169 -2.1235 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9241 -3.7383 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1060 -3.6843 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6143 -1.7892 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2405 -2.6650 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2[C@H](C)S1)C(=O)O)C
+ OpenBabel08191913523D
+
+ 52 56 0 0 1 0 0 0 0 0999 V2000
+ 1.0602 0.0153 -0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3311 0.0153 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N#Cc1ccc(cc1)[C@]1(C)OC1
+ OpenBabel08191913523D
+
+ 21 22 0 0 1 0 0 0 0 0999 V2000
+ 3.8480 -6.4693 -2.3838 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O
+ OpenBabel08191913523D
+
+ 67 66 0 0 0 0 0 0 0 0999 V2000
+ 0.9436 0.0191 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4370 0.7788 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9830 -1.3259 -2.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6930 -0.7488 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3184 0.4883 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0405 1.0989 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2087 0.4802 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6050 -0.8193 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7011 -1.4295 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7895 -4.7118 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0354 0.4427 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7255 2.0436 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9419 -3.1946 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8844 -3.4985 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4528 -2.7346 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1982 -5.1715 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1937 -4.5751 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4422 -3.8578 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8737 -4.6218 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5221 -3.6954 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4692 -2.8817 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9537 -4.4593 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5640 1.9686 3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2508 -1.2973 3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9697 -2.4395 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC/C=C/Cl
+ OpenBabel08191913523D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
+ 1.0095 0.0872 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5362 1.2597 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0428 2.4863 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8249 3.3948 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4183 4.8311 0.2716 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0095 0.0872 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8928 1.2798 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5338 1.2597 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7843 2.6352 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cn1sc(cc1=O)Cl.Cn1sccc1=O
+ OpenBabel08191913523D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0282 -0.0744 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5382 0.6150 -1.2629 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0514 0.0734 -2.3228 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1222 0.9843 -3.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0502 0.8085 -3.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7306 0.6268 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1572 0.0330 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4124 0.5938 -4.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+ 14 15 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c(OC[C@H]1CO1)ns2
+ OpenBabel08191913523D
+
+ 23 25 0 0 1 0 0 0 0 0999 V2000
+ 1.3987 5.0739 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 6.2928 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5267 7.4274 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3217 7.3122 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3390 6.0904 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5852 6.2740 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4597 5.1891 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1202 3.8784 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8428 3.4283 -1.2946 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.4481 2.2363 -2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2153 3.6643 -2.6699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8603 7.4911 -1.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6517 8.5453 -0.6446 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8298 4.2113 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0213 8.3715 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2915 4.0092 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0179 3.8662 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8916 3.1968 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2853 3.6483 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1674 1.3712 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2053 1.6287 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C
+ OpenBabel08191913523D
+
+ 44 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0015 -0.1000 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5115 -1.4345 0.3759 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3337 -1.5998 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0809 -2.6437 2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0838 -2.0208 3.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2387 -0.9738 2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3325 -0.7507 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9384 -2.1785 4.8381 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8512 -1.3283 5.0811 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7059 -1.4860 6.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0732 -1.2984 6.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8956 -1.7893 8.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4326 0.1151 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.0291 -3.0920 10.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7464 -1.4198 11.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2475 -2.1922 11.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7101 -3.9835 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1
+ OpenBabel08191913523D
+
+ 34 36 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1942 7.2623 2.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4909 7.3715 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2167 8.9661 3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2579 8.2375 5.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4407 6.5757 6.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5413 5.2389 4.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N
+ OpenBabel08191913523D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0604 0.0568 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5704 -1.1206 -0.7870 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2747 -2.1106 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1155 -3.4726 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2269 -4.2449 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1743 -3.8180 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2364 -2.4677 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2575 -1.6334 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1116 -4.7447 1.5791 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0107 -4.2966 2.3575 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9480 -5.2233 3.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2985 -4.9353 3.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9795 -5.7318 4.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5227 -6.8710 4.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1949 -7.1291 4.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4326 -6.3230 3.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9255 -1.3080 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4103 -0.1309 -3.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0394 1.1536 -2.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5613 2.2192 -2.0719 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7037 0.0245 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7037 0.9462 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1304 0.0568 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7678 -3.9017 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3052 -5.2443 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0591 -2.0548 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2874 -0.5898 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7828 -4.1792 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9308 -5.3872 4.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1574 -7.5551 5.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7431 -7.9710 4.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4144 -6.5837 3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9895 -1.3688 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4827 -2.2123 -2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6688 -0.2674 -4.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6537 -0.0702 -2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 36 1 0 0 0 0
+ 19 20 3 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2
+ OpenBabel08191913523D
+
+ 42 47 0 0 1 0 0 0 0 0999 V2000
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+ -0.7216 2.2251 4.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3544 2.8026 2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5964 -0.3651 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3368 2.7866 4.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4931 0.3553 3.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1486 0.4972 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6800 -1.8538 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5280 -3.2184 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2802 -2.2483 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C
+ OpenBabel08191913523D
+
+ 69 72 0 0 1 0 0 0 0 0999 V2000
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+ -0.4517 2.6253 2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5281 4.3289 3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1665 5.4122 5.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9208 1.1966 10.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1744 1.4820 9.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0054 3.2206 9.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 41 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C
+ OpenBabel08191913523D
+
+ 47 51 0 0 1 0 0 0 0 0999 V2000
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+ 0.4220 -2.7179 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8486 -2.8002 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3418 -3.4816 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 1 31 1 0 0 0 0
+ 1 32 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 18 19 2 0 0 0 0
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+ 26 43 1 0 0 0 0
+ 28 44 1 0 0 0 0
+ 29 45 1 0 0 0 0
+ 29 46 1 0 0 0 0
+ 29 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C
+ OpenBabel08191913523D
+
+ 56 56 0 0 0 0 0 0 0 0999 V2000
+ 1.0581 -0.0104 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5515 -1.3775 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1792 -1.4881 1.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8945 -2.5311 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4212 -3.8082 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9278 -4.1194 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0438 -4.3439 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4506 -4.2836 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3346 -4.5082 3.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8290 -4.4479 2.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7131 -4.6724 3.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2075 -4.6121 3.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0915 -4.8366 4.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5859 -4.7763 4.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0682 -5.3877 3.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2759 -6.3288 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.5049 -5.2848 2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.2654 -4.1722 3.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.9647 -4.2118 4.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4871 -3.9688 5.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2388 -4.3732 6.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1560 -2.4735 5.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2064 -4.9836 5.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7015 0.7328 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1281 -0.0104 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6488 -3.8082 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7778 -4.5515 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9798 -4.1619 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8073 -4.0646 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9780 -4.7272 4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1857 -4.2288 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5642 -4.3930 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7349 -5.0557 5.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7078 -7.3067 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.2635 -6.3699 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.5025 -5.0643 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.9913 -6.2122 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.3156 -4.3000 3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.9613 -3.2287 3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.2130 -5.1902 5.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.5449 -3.4562 5.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2131 -4.1982 7.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8663 -3.7910 7.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4645 -5.4114 6.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7838 -1.8993 5.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1306 -2.3065 5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3234 -2.1753 4.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6120 -5.8729 5.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6120 -4.1673 5.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0387 -5.1296 5.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1449 -5.5445 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1449 -3.8389 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2818 -4.8012 4.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 24 55 1 0 0 0 0
+ 24 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C
+ OpenBabel08191913523D
+
+ 38 40 0 0 1 0 0 0 0 0999 V2000
+ 0.9339 0.0660 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2048 0.0660 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9648 -1.2475 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3201 -4.0303 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1525 -1.4126 0.9795 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.7101 -4.2119 -3.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0375 -2.6706 -3.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7398 0.9906 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8166 -2.3422 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4193 -1.4752 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3711 -2.6135 -4.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0825 -3.1519 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9544 -1.6834 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)N)C
+ OpenBabel08191913523D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9488 0.0703 -0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2138 -0.8782 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6452 -1.0157 2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1002 -1.8308 2.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0801 -2.6981 2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4931 -2.5645 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9691 -1.5490 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5107 -3.4801 0.6797 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6583 -3.7933 3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4388 0.7285 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4600 -1.2818 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8926 -4.2196 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8350 -3.3759 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7146 -3.6527 3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4646 -4.7475 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2028 -3.7504 4.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1nsc2c1cc(OC[C@H]1CO1)cc2
+ OpenBabel08191913523D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
+ 7.2779 -3.3300 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8204 -2.9626 2.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2456 5.0789 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3460 2.0075 1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6010 1.6103 3.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7517 -4.2011 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3264 -3.5401 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1004 -2.5257 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9615 -0.7853 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9746 3.0287 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6837 3.0567 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9650 3.1378 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6977 5.7457 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3133 5.8955 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5992 3.0021 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0766 2.2680 3.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 47 47 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4284 -3.6281 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 30 1 31 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1
+ OpenBabel08191913523D
+
+ 33 36 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5883 -1.1254 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.7753 -1.0790 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1094 -1.9621 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7002 -1.9569 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0758 -2.7348 -1.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0111 -2.6694 -1.3735 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2663 -2.3532 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1963 -1.3118 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3921 -0.8062 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5700 -1.2934 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6218 -2.2524 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5246 -2.7838 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4580 0.9401 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7711 -3.3694 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3755 -0.0480 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4844 -0.9092 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5798 -2.5999 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6161 -3.5402 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 32 1 0 0 0 0
+ 23 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[N-]=[N+]=CC(=O)NCC(=O)N
+ OpenBabel08191913523D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0567 0.0808 0.0159 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3276 0.0808 0.0159 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.6432 0.0808 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4032 0.4067 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6741 0.4067 -1.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6682 0.7219 -2.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1982 0.7219 -2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6916 2.1017 -2.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9609 2.2446 -3.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0467 3.2709 -2.0627 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1782 -0.1486 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1782 0.9406 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8416 0.0003 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8416 0.4721 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6331 3.1563 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7067 4.1969 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#Cc1cc(c2ccncc2)c([nH]c1=O)C
+ OpenBabel08191913523D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ -3.3660 -0.5360 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2200 -0.4500 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7920 -0.3760 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0160 -1.5210 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0758 -2.9377 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8055 -4.1083 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7380 -5.0560 0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9270 -4.8384 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1466 -3.7127 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9800 -0.2190 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1960 0.8960 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1790 0.9180 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8010 2.0010 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4962 -2.4772 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4496 -4.2660 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8821 -5.5790 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4972 -3.5990 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6730 1.7963 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6667 0.5123 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7618 0.6354 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9632 -0.9159 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 16 23 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC
+ OpenBabel08191913523D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9203 -0.0024 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4136 -1.1395 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8869 -0.9649 2.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6169 -0.9649 2.2599 P 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3872 -3.3888 2.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4884 -3.6866 2.5745 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3872 -4.8987 2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2090 -1.6501 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0963 -5.2293 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1239 -7.6390 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 33 1 0 0 0 0
+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)COc1ccc(cc1Cl)Cl.CNC
+ OpenBabel08191913523D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9555 0.0825 -0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2455 -0.3343 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2745 -0.3343 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4048 2.0323 1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2785 3.0406 2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8527 4.1242 2.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5382 4.2094 3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0930 2.1171 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4760 0.3089 -1.4270 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9940 0.3089 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9555 0.0825 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6312 -0.9853 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6312 -0.6762 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3017 2.9745 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5387 4.9081 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6094 0.6797 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8160 1.2357 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3506 1.0278 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3506 0.5622 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3506 -0.6635 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 25 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0632 0.0142 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3532 -0.7594 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9887 -1.4518 1.7353 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1668 -0.7594 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6568 0.6095 1.0962 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1268 0.6095 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6334 -0.2920 2.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3641 0.1874 3.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2904 -1.6699 2.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1668 1.1066 2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6734 0.2050 3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8476 -0.4027 4.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0695 0.0418 3.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9698 -0.0948 -0.0096 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0639 0.0541 0.0547 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.9645 0.0531 0.0769 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0632 0.0142 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5234 -1.1212 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5234 -1.3941 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4835 1.6059 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4834 0.2477 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6237 -2.2631 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0968 1.1066 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5234 2.1030 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4029 -0.5514 4.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M CHG 3 14 1 15 1 16 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1OC)Cc1cnc(nc1N)N
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0768 0.0455 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6034 -1.2281 -0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6566 -3.7220 -4.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0904 -4.8504 -3.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6998 -6.1320 -3.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8823 -7.1731 -2.8557 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4271 -6.8698 -1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8675 -5.6551 -1.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7305 -4.6608 -2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2176 -3.4599 -1.8143 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5464 -7.8730 -0.7868 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7458 -0.0567 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5115 -3.1444 -4.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1974 -4.1324 -5.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2166 -6.3252 -4.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6558 -3.3523 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1475 -2.6601 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9586 -7.6977 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2247 -8.8097 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2
+ OpenBabel08191913523D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9312 0.0521 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4245 0.7614 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8978 0.0854 -2.4512 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8006 -0.7693 -3.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3106 -2.1552 -3.9042 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4654 -2.6423 -5.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0418 -3.8405 -4.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0982 -1.7129 -6.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3382 -0.5142 -5.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2121 0.2302 -4.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4788 0.7053 -5.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0415 1.8120 -6.6660 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0009 0.9255 -7.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0998 1.5248 -8.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5854 0.7881 -9.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5188 -0.5309 -9.7498 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3931 -1.0990 -8.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2099 -0.4551 -8.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6733 -2.4437 -8.8868 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5745 -0.9567 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5745 0.5615 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0012 0.0521 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6455 0.7614 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7812 1.7702 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4439 -0.2699 -4.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8706 -0.7693 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5570 -2.7788 -3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9899 -1.3785 -6.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5534 -0.8486 -5.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6771 1.0741 -4.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4706 -0.4240 -3.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0939 1.2293 -4.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0138 -0.1385 -5.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2723 1.3246 -10.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0878 -3.4787 -7.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2514 -3.1996 -9.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 41 1 0 0 0 0
+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOCCOC(=O)/C=C/c1ccc(cc1)OC
+ OpenBabel08191913523D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9983 0.0578 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4916 -1.3315 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9650 -2.2649 0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3850 -2.2649 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8916 -2.6550 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4183 -1.7216 -1.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0222 -1.5407 -1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1964 -2.2142 -1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5156 -0.5415 -3.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3996 0.1794 -3.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8929 1.1785 -4.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4338 1.0271 -6.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0642 2.0482 -6.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0419 2.8668 -6.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4919 2.9205 -5.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0889 2.0422 -4.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4751 3.6491 -7.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5761 4.5171 -7.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6417 0.3324 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6417 0.7611 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0683 0.0578 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5784 -1.3315 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8483 -1.6061 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7416 -1.2869 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7416 -2.9682 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9616 -2.6550 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5350 -3.6330 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5364 -0.4052 -3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4516 0.0431 -3.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0731 0.2119 -6.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6541 2.1652 -7.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2341 3.6570 -5.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5706 2.0544 -3.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4176 3.9466 -7.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3152 5.2379 -6.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8252 5.0209 -8.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@]1(CO1)[C@H]1CO1
+ OpenBabel08191913523D
+
+ 15 16 0 0 1 0 0 0 0 0999 V2000
+ 0.3161 0.7456 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7153 1.1980 1.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1804 1.8268 3.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9407 2.1150 1.8924 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6121 0.0911 0.8377 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.0712 -1.3400 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5722 -0.3674 -0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3190 0.0830 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2505 1.6214 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1254 0.2531 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7194 2.4273 3.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6262 1.2158 3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6230 0.2690 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5103 -2.3157 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4207 -1.6402 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 13 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 6 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)[C@H]1CO1
+ OpenBabel08191913523D
+
+ 11 11 0 0 1 0 0 0 0 0999 V2000
+ -0.7688 0.1168 2.9189 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3571 1.0544 3.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8738 1.2859 4.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9593 1.7359 1.8198 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.2107 3.2011 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3501 2.1829 1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1353 -0.3480 3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1836 -0.0690 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4243 1.0931 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7648 3.8999 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2207 3.9488 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 9 1 6 0 0 0
+ 4 2 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1
+ OpenBabel08191913523D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
+ 2.3688 -0.4710 3.6293 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7559 -1.5565 2.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1868 -2.7916 2.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6616 -1.2620 1.9140 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1965 0.0711 1.7621 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0458 1.0453 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5025 0.9326 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2781 2.0152 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7213 3.3558 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5706 4.3301 1.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9650 4.0653 1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4464 2.6874 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0372 2.3853 1.5133 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4843 1.5837 1.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2646 3.4686 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4891 2.3859 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1282 -0.6753 4.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0348 0.4866 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9462 -2.9959 3.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2363 -2.0152 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4383 1.0431 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3410 1.8961 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6326 4.8311 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4827 1.7739 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8183 0.6276 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8114 4.4320 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5739 2.5051 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+ 12 14 1 0 0 0 0
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+ 14 25 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@@H](c1ccccc1)C(=O)Cl
+ OpenBabel08191913523D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ 1.0477 -0.0770 0.0424 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8277 -0.0770 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.3344 1.3550 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6887 1.5856 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0149 2.9449 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2204 3.9609 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9070 3.6597 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4879 2.3548 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3344 -0.7447 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0650 -1.7817 1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9044 -0.0740 2.9022 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1844 -0.6150 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4217 0.8066 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9719 3.1649 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5850 4.9659 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1953 4.4515 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4702 2.1424 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 2 12 1 6 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
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+ 7 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)/N=N/c1ccc(cc1)N
+ OpenBabel08191913523D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3070 0.0006 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9420 1.1014 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2900 1.1019 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0073 2.3071 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3903 2.3065 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0830 1.0978 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3846 -0.1124 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0066 -0.1040 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5530 1.0956 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4787 3.2374 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9269 3.2321 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9168 -1.0405 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4747 -1.0322 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0643 1.9781 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.0616 0.2115 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 16 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC/C=C(\CCC=C(C)C)/C
+ OpenBabel08191913523D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0571 -0.0737 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5838 -1.1958 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0905 -2.4733 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8726 -3.3323 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2398 -3.0146 2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7246 -4.1182 3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3537 -5.4419 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1094 -6.1358 3.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7385 -7.4595 3.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3248 -5.5875 5.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3793 -4.6098 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0571 -0.0737 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9405 -1.1421 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4862 -1.1958 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8320 -2.6969 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3038 -2.9459 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7970 -2.0828 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9831 -3.8946 4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6606 -4.1869 3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2021 -5.8279 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8025 -7.3908 3.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3759 -8.2364 3.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4800 -7.6832 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8064 -4.6339 5.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3797 -5.4794 5.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9400 -6.2631 5.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5470 -5.2093 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9737 -4.3637 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9737 -5.1556 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 11 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 6 18 1 0 0 0 0
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+ 7 8 2 0 0 0 0
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+ 9 22 1 0 0 0 0
+ 9 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(c(c1)C)N
+ OpenBabel08191913523D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0535 0.0003 0.0845 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8335 0.0003 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5112 1.1469 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9333 1.1053 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5874 -0.1183 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9213 -1.2333 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5529 -1.2169 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6281 -2.5560 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0253 -0.1387 -0.5097 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9943 2.0817 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4993 1.9977 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0545 -2.1188 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0408 -2.5604 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4139 -2.6800 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9273 -3.3586 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5004 -1.0273 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5478 0.7357 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 11 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 8 13 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N
+ OpenBabel08191913523D
+
+ 18 17 0 0 1 0 0 0 0 0999 V2000
+ -0.7241 2.0021 -0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7750 1.3725 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9798 1.5214 -0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2683 0.5512 1.0272 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2517 0.5512 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8550 2.2524 0.8928 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2517 2.9866 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6356 2.5051 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1423 3.1468 -3.2975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7283 1.1987 -1.8307 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8525 4.3499 -0.5875 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7583 -0.8295 0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9321 2.5627 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6250 0.9781 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 0.1172 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 -0.0204 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7783 -0.8295 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4183 -1.2364 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 4 12 1 0 0 0 0
+ 4 14 1 1 0 0 0
+ 4 5 1 0 0 0 0
+ 4 2 1 0 0 0 0
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+ 5 15 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 11 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O
+ OpenBabel08191913523D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
+ 0.9806 0.0492 0.0849 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9406 0.0492 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6208 0.3023 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1408 0.3023 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8646 -0.7297 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2369 -0.5599 -0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9317 -1.4548 0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.1494 -1.4131 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2996 -2.8428 2.6095 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3358 -3.6702 1.3256 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.8067 -2.7723 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9458 -4.1854 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9756 -3.4892 1.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5316 -2.9847 3.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8931 0.3889 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1327 0.5476 -0.5296 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2350 1.2364 -1.6616 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8195 1.2699 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2054 2.2068 -2.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4756 -0.1498 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0858 0.5013 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3680 -1.6268 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9563 -1.1712 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1309 -1.1081 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5748 -0.7065 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5233 -3.1312 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9739 -4.5231 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7528 -4.0323 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8939 -5.2307 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1560 -3.6323 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2875 -2.7239 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7725 1.8258 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 20 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 21 1 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 32 1 0 0 0 0
+ 18 19 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C
+ OpenBabel08191913523D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.0954 0.0194 0.0229 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0554 0.0194 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5620 0.0594 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7911 1.2534 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2104 1.3075 3.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2809 2.2745 4.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5350 0.1080 4.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3127 -1.1025 3.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7803 -1.1714 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5302 -2.4337 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8058 -3.5693 2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3571 -3.4664 3.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6169 -2.2459 4.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6586 -4.6467 4.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2256 -4.5533 5.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4633 -3.4133 6.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5483 -5.8167 6.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4120 -0.8679 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4120 0.8787 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6681 2.1565 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1207 -2.5205 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5927 -4.5331 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0465 -2.1730 5.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6524 -6.3823 6.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2541 -6.4047 5.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9655 -5.5524 7.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 9 1 0 0 0 0
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+ 15 17 1 0 0 0 0
+ 17 24 1 0 0 0 0
+ 17 25 1 0 0 0 0
+ 17 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl
+ OpenBabel08191913523D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 2.5300 0.3430 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0960 0.0690 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.5680 -1.2080 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7650 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4150 0.3660 -0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1660 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4610 2.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6668 2.8757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9618 4.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3717 5.2815 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2697 5.0133 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5032 4.1396 2.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6693 3.7353 3.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8298 4.3616 3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9740 5.2626 2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9065 5.6111 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8974 6.5131 0.5179 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8609 6.3723 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9262 5.0029 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8715 4.5940 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7010 5.5405 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5869 6.8827 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6813 7.3270 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5613 7.7487 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9756 0.0168 -0.0955 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9750 -0.0855 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9750 -0.0855 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6910 1.4008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1687 -2.0934 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3557 -2.1182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4814 3.8011 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6116 2.8613 4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6150 4.1740 4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9320 5.7027 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0240 6.3710 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9492 3.5628 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4232 5.2411 -3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2299 7.5973 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6109 8.3627 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4254 8.1233 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2284 8.4699 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7819 7.5654 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0168 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 22 38 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 25 43 1 0 0 0 0
+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O
+ OpenBabel08191913523D
+
+ 54 54 0 0 1 0 0 0 0 0999 V2000
+ 0.9341 0.0681 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4274 -1.3355 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9174 -2.2566 0.7782 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0378 -2.9991 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3858 -3.7954 2.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4831 -2.8206 1.4124 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9731 -1.8995 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8962 -0.9668 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4604 -0.1827 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9444 -0.0537 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9879 -0.9646 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4810 -1.8499 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4780 -0.9984 -3.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9407 -0.1837 -4.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4149 -2.0065 -3.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3606 0.9756 -2.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7800 1.0790 -3.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2812 1.2936 -3.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.6650 0.1174 -2.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9175 -1.1206 -3.4771 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3216 -2.2581 -2.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9432 -2.3687 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5827 -3.5383 -3.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1772 -2.0434 -2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7005 1.3969 -4.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5774 0.3856 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5774 0.7385 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0041 0.0681 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6426 -1.3355 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7841 -1.6531 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9202 -2.3804 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1459 -3.3358 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1589 -0.8499 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3683 0.3424 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6824 -2.5052 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4671 -1.8488 -3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7813 -2.9978 -3.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
+ OpenBabel08191913523D
+
+ 66 69 0 0 1 0 0 0 0 0999 V2000
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+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+]
+ OpenBabel08191913523D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 27 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCCCCl
+ OpenBabel08191913523D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9841 -0.0903 0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5108 -0.6809 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O
+ OpenBabel08191913523D
+
+ 71 76 0 0 0 0 0 0 0 0999 V2000
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+ 47 71 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@H](C(=O)NCC(=O)O)CS
+ OpenBabel08191913523D
+
+ 21 20 0 0 1 0 0 0 0 0999 V2000
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+ -1.3576 0.7360 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7822 -2.7371 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2955 1.2189 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2955 -0.3128 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0888 0.8523 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)COc1ccccc1
+ OpenBabel08191913523D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1
+ OpenBabel08191913523D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 82 83 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 57 1 58 1 59 1 60 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O
+ OpenBabel08191913523D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
+ 0.9452 -0.0686 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6437 1.3106 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7310 2.7997 1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3418 3.4872 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2536 1.9981 -0.8795 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.5886 -0.3789 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4019 0.6544 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5821 0.9610 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7154 3.2088 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4671 2.9250 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6472 4.4433 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0182 3.5769 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1177 1.8983 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1005 3.0009 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2280 1.9131 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5989 2.9012 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3408 3.8705 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2045 4.1118 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0357 1.9058 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4755 0.3545 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2522 1.4673 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0638 2.2791 -2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 11 29 1 0 0 0 0
+ 11 30 1 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC[C@](CBr)(Br)C
+ OpenBabel08191913523D
+
+ 14 13 0 0 1 0 0 0 0 0999 V2000
+ 4.1193 3.7524 -0.0548 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8482 2.5063 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3549 1.2725 -0.7730 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.8482 0.0243 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3558 0.4711 1.7748 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3149 1.2725 -0.7730 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8482 1.2869 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6077 2.2509 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9749 2.8834 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9891 -0.3470 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6123 -0.7247 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2049 0.4184 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7782 1.2869 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2049 2.1656 -2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 6 1 6 0 0 0
+ 3 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 2 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 4 11 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3
+ OpenBabel08191913523D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
+ 0.9525 0.0825 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4792 -1.2217 -0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8223 -1.8328 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1007 -1.8204 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3434 -2.3667 -3.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6284 -2.4541 -4.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3716 -3.4626 -5.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.8183 -3.5047 -5.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.3133 -2.9458 -3.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0308 -2.9539 -3.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2150 -2.3984 -2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3965 -2.3446 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6636 -1.7326 -0.2499 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.6067 -0.6789 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2184 -2.7970 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8832 -2.9448 -1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8361 -3.4653 -2.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4763 -2.9343 -2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2232 -3.5142 -3.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1761 -4.0346 -4.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9780 -3.5049 -4.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3521 -4.8785 -5.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1154 -5.8873 -5.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6566 -5.1674 -4.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5959 0.3764 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5959 0.7712 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0225 0.0825 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9044 -1.3875 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9533 -3.2058 -6.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4760 -2.9588 -6.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7506 -1.3465 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2417 0.0214 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4065 -2.3662 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1315 -3.1832 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3562 -5.0632 -5.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8718 -6.9273 -5.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 26 1 0 0 0 0
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+ 22 23 2 0 0 0 0
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+ 23 24 1 0 0 0 0
+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+]
+ OpenBabel08191913523D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7950 1.2130 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5180 1.6660 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0420 -1.0910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3349 -2.5314 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5401 -2.9348 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3999 -6.5655 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4274 -7.1223 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7915 -4.8864 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6384 -3.7818 1.9364 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3895 -4.2567 3.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1413 -3.7960 1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1475 -6.8417 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4483 -8.1619 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7651 -9.0172 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7755 -8.4765 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9358 0.0494 0.0586 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.1043 0.0234 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6068 1.9092 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3340 2.7200 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3842 -4.8234 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8233 -7.2102 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5051 -1.5816 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6798 -6.2288 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2295 -8.5626 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0026 -10.0594 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2616 -9.1131 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9594 0.7134 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 27 42 1 0 0 0 0
+M CHG 1 28 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)C
+ OpenBabel08191913523D
+
+ 7 6 0 0 0 0 0 0 0 0999 V2000
+ 0.9566 0.0604 -0.0669 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3266 0.0604 -0.0669 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9397 -0.0194 -1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0616 0.1560 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8031 1.0693 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8031 -0.6730 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1136 0.1413 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 7 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N
+ OpenBabel08191913523D
+
+ 32 32 0 0 1 0 0 0 0 0999 V2000
+ 1.0316 -0.0229 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3025 -0.0229 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0375 0.1168 1.1733 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5075 0.1168 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1870 -0.6378 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5660 -0.3346 2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2531 0.3131 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5236 0.9831 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1589 0.8403 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7230 0.3138 1.2696 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.3443 -0.2984 2.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3987 0.9984 0.2941 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.0625 -0.1674 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6953 -1.4885 -2.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2009 -1.5190 -2.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.8337 -0.3729 -3.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3042 -0.6150 -4.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0823 0.9683 -2.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8458 -2.7966 -2.9670 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5275 0.2138 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7121 -1.3825 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0886 -0.6522 3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0228 1.6278 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6160 1.3164 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8040 0.6394 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1145 -0.1460 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2303 -1.5902 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9538 -2.2953 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6659 -1.4173 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8407 1.7223 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1570 -2.8171 -3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3558 -2.8936 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 2 13 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 19 32 1 0 0 0 0
+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](C(=O)N)Br
+ OpenBabel08191913523D
+
+ 12 11 0 0 1 0 0 0 0 0999 V2000
+ 0.9947 1.3189 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4880 0.0697 1.3486 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9947 0.0534 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3927 1.1300 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0241 -1.2076 -0.8392 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4720 0.0697 1.3486 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0294 1.1226 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8242 1.3485 3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7257 2.2604 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8447 -0.7981 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7047 -2.0717 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3640 -1.2186 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O
+ OpenBabel08191913523D
+
+ 33 37 0 0 1 0 0 0 0 0999 V2000
+ 0.9466 -0.0382 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2366 -0.6595 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8937 -1.4420 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5513 -1.9626 2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7247 -2.8004 1.5946 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9469 -2.4616 0.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.5846 -1.8540 -0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7988 -0.6591 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9428 -0.0403 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9882 -0.9582 -0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0985 -1.6796 3.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0262 -0.8949 3.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6964 -0.3868 2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2700 -3.3607 5.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9638 -2.9152 4.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3651 -2.4452 6.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2220 -1.1489 5.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4672 -0.6265 4.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8545 -0.2884 6.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9752 -0.8043 7.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9186 -2.1523 7.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1271 -2.9445 7.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0456 -4.3219 7.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9466 -0.0382 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3368 -3.3146 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0210 -2.5532 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9947 -0.2801 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2024 0.8328 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6204 -2.0692 4.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5102 0.7126 6.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8207 -0.1939 7.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5040 -2.5336 8.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4462 -4.9290 6.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 32 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](CN1C[C@@H](OC1=O)C)O
+ OpenBabel08191913523D
+
+ 24 24 0 0 1 0 0 0 0 0999 V2000
+ 1.0905 -0.9848 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5838 -1.1757 0.8641 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0905 -0.0411 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3987 0.2419 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4749 -0.7669 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3623 -0.2438 1.7273 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0480 1.1962 1.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8290 1.4042 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2527 2.4548 1.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0517 -0.7977 3.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8362 -1.1757 0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6015 -0.1378 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1481 -0.8226 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8661 -1.8592 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9405 -2.1087 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2309 -0.3962 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5047 0.8541 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9759 -0.8817 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0963 -1.7430 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3826 -0.5131 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1865 -1.8592 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7089 -0.3603 3.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0381 -0.5689 3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1695 -0.3037 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9053 0.0069 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4153 0.1765 -1.4070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0547 0.1765 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4293 -0.8339 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2686 -0.5727 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6729 -1.5829 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4719 -1.2865 2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8789 -0.0099 2.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4907 1.0428 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6802 0.7549 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2736 1.7914 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4295 1.4524 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6832 3.0898 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4821 3.3611 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8834 2.3725 2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9053 1.4526 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9265 0.0423 -0.0530 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5487 -0.9219 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5487 0.8123 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9753 0.0069 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5803 -0.0562 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0682 -1.4201 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5301 -1.2895 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3691 -2.5926 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7755 -2.0777 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4931 0.1892 3.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5046 1.9416 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9610 1.7701 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3835 3.8852 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7900 4.3686 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4971 2.6101 3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5487 2.2579 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9753 1.4526 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5487 1.5760 -2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2565 0.0423 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 34 1 0 0 0 0
+ 17 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C
+ OpenBabel08191913523D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9750 -0.0920 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4850 -0.1689 1.3535 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3601 0.9052 1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0962 1.3253 3.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1398 2.0842 3.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1105 2.6662 3.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2767 2.2563 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3706 1.4125 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9664 3.6991 3.6893 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8910 4.2368 3.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7469 5.2698 3.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1007 5.2079 3.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8025 6.4024 3.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3540 7.3639 4.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0207 7.3308 4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2411 6.2585 4.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4249 8.4358 5.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2059 9.5279 5.7694 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1939 8.3583 4.8875 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8401 -1.3199 2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6183 0.8083 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6183 -0.9363 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0450 -0.0920 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8143 1.0966 3.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1427 2.1942 4.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1244 2.5976 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4803 1.1618 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5729 4.3359 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7635 6.5360 3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2173 6.2198 4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3822 8.4178 5.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8182 9.0881 5.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4774 -2.2189 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9041 -1.3746 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3973 -1.2041 3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C
+ OpenBabel08191913523D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9909 0.0994 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4842 -0.7206 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2465 -0.1767 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8393 -2.1427 1.2804 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6844 -2.7718 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2419 -3.9724 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1918 -4.6193 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2453 -4.0288 -1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5910 -2.8133 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7798 -2.1780 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0312 -4.6662 -2.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5853 -6.0056 -2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9549 -6.1927 -2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3548 -7.5475 -2.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6005 -8.5236 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2662 -8.2538 -1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7808 -6.9828 -1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1651 -9.8301 -1.4776 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6060 -10.0776 -1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0941 -11.2072 -1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5121 -8.9826 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6342 1.1045 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6342 -0.3285 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0609 0.0994 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4993 -2.6930 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2699 -4.3741 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0465 -5.6593 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5065 -2.3501 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0330 -1.1959 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3865 -4.8153 -3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8391 -4.0228 -3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6477 -5.3860 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3367 -7.7984 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5903 -9.0437 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7452 -6.7787 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5570 -10.5650 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1916 -8.7055 -3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4634 -8.1300 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5194 -9.3413 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc(OC[C@H]2CO2)c2c(c1)cns2
+ OpenBabel08191913523D
+
+ 23 25 0 0 1 0 0 0 0 0999 V2000
+ -1.6164 0.3932 2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5891 -0.9942 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6194 -1.6617 3.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6317 -3.0808 3.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6126 -3.8315 2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8148 -3.4715 1.2630 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.3040 -3.8247 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8644 -2.3584 1.2842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6376 -0.9032 4.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6298 0.4915 4.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6446 1.1460 3.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7093 1.0135 5.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7732 0.1315 6.7229 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7699 -1.4223 6.0919 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6154 0.8831 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5436 -1.5519 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7254 -3.5988 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6257 -4.8763 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2363 -3.6447 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9491 -4.4214 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7399 -4.2524 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6774 2.2142 3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7152 2.0648 5.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 11 22 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC
+ OpenBabel08191913523D
+
+ 60 60 0 0 1 0 0 0 0 0999 V2000
+ 0.9502 -0.0203 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4436 -1.0512 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9336 -2.3834 -0.6976 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0217 -3.4574 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4019 -4.6092 -0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4669 -3.1992 -0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9569 -1.8670 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9711 -1.3326 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5798 -0.1853 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0496 0.5497 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0064 -0.0072 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4428 -1.1914 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4623 0.6937 -3.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9768 1.7895 -3.8978 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3028 0.0843 -4.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5368 1.8484 -1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9379 2.6057 -2.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4684 2.8297 -2.6183 C 0 0 1 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN(c1ccc(cc1)C)CCO
+ OpenBabel08191913523D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N
+ OpenBabel08191913523D
+
+ 30 32 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSC(/C=N/O)(C)C
+ OpenBabel08191913523D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ -0.4785 -4.0893 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O.OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCNC(=N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O
+ OpenBabel08191913523D
+
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+M CHG 1 40 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCC(=O)O.[Na+]
+ OpenBabel08191913523D
+
+ 15 13 0 0 0 0 0 0 0 0999 V2000
+ 1.0772 0.0327 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3672 -1.1585 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1528 -1.1585 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6595 -0.7725 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1528 0.6157 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9787 1.5514 1.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9017 -0.0078 -0.0164 Na 0 3 0 0 0 0 0 0 0 0 0 0
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+ -2.7295 -0.7725 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3028 -1.4780 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 9 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Br[C@@H](C=O)CBr
+ OpenBabel08191913523D
+
+ 10 9 0 0 1 0 0 0 0 0999 V2000
+ 0.9535 0.0729 0.0502 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9135 0.0729 0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)/C=C/c1ccccc1
+ OpenBabel08191913523D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0513 -0.0579 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O
+ OpenBabel08191913523D
+
+ 49 50 0 0 0 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 28 -1 29 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cnc(c(n1)C)C
+ OpenBabel08191913523D
+
+ 19 19 0 0 0 0 0 0 0 0999 V2000
+ 0.9500 0.0853 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4434 -0.1801 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7978 1.6925 4.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8087 1.5229 4.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1617 1.7075 5.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7321 2.6317 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6375 -1.7219 5.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0096 -1.5375 5.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0663 -0.1608 5.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1
+ OpenBabel08191913523D
+
+ 37 38 0 0 1 0 0 0 0 0999 V2000
+ 1.0777 -1.4843 2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5711 -1.2859 0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0611 -0.0012 0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8194 -0.1606 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3340 -1.8747 -2.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2156 -3.0013 -3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9489 -1.2859 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2841 -2.1192 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7077 -1.9533 -2.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6513 -3.3779 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0630 -3.2254 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5653 -4.3448 1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6409 -5.5382 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2288 -5.6949 -0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7395 -4.6185 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4235 -0.9689 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0697 -1.0961 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9277 -2.0812 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1941 0.8309 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5297 -1.3874 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7485 -3.4053 -3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2461 -4.4439 -4.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6928 -1.7048 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3056 -2.2209 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3056 -0.4905 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1925 -0.2493 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9938 -2.2800 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8892 -4.2799 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0516 -6.3858 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4047 -4.7258 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 22 1 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2
+ OpenBabel08191913523D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
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+ 0.4876 -1.3573 0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 2.3710 -2.9513 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4990 -4.1499 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2415 -3.2215 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.7527 1.5878 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.2786 -3.6473 2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5355 -4.9850 3.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2728 -5.9123 2.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2445 -5.4933 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5206 -6.4575 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0897 -6.0005 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2574 -7.8547 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3118 -8.3117 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3233 -7.6340 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9130 -8.1266 3.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2482 -9.1198 4.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2583 -9.7735 3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1396 -9.4956 2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5196 -1.2133 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8442 -0.3507 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7045 -1.6068 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7055 -4.6194 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2787 -1.2171 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5131 -0.5134 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4816 -2.9324 3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9378 -5.3037 4.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0360 -6.4722 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4158 -6.2692 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4625 -8.5710 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8543 -7.7439 3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5560 -9.3389 5.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2528 -10.5243 4.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7809 -10.1741 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C2CC2)O)C)C)/C1
+ OpenBabel08191913523D
+
+ 70 73 0 0 1 0 0 0 0 0999 V2000
+ -1.0385 -7.5676 12.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8094 -4.8377 15.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4452 -2.8587 14.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0466 -3.4741 12.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1907 -1.3794 12.8957 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.9829 -1.4468 13.8651 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -8.0131 -0.7825 8.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6380 -0.4302 8.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3784 -2.1787 13.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1263 0.7170 14.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6348 1.4506 14.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8546 0.6547 12.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2533 1.2725 13.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4744 1.4581 10.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C
+ OpenBabel08191913523D
+
+ 34 34 0 0 1 0 0 0 0 0999 V2000
+ 0.9153 -0.0137 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4086 0.1849 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8819 1.4260 1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2780 1.6665 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4501 4.5200 6.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5586 0.7815 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C
+ OpenBabel08191913523D
+
+ 44 46 0 0 1 0 0 0 0 0999 V2000
+ 0.9934 -0.0852 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5201 0.4075 1.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cc1c(c2)cccc1
+ OpenBabel08191913523D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 3.6400 -0.7150 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6400 -0.7080 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5686 -1.2395 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4908 -2.4688 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1
+ OpenBabel08191913523D
+
+ 61 63 0 0 1 0 0 0 0 0999 V2000
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+ 27 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC1=C(Cl)C(=O)O[C@H]1O
+ OpenBabel08191913523D
+
+ 14 14 0 0 1 0 0 0 0 0999 V2000
+ 0.9499 0.0617 0.0606 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1[nH][nH]c2c1cccc2
+ OpenBabel08191913523D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 2.3750 1.2980 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5350 0.3780 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3840 -0.8790 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8090 1.5130 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1630 1.2370 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6160 -0.0920 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7510 -1.1630 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4506 2.5212 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8699 2.0402 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6696 -0.2788 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1111 -2.1706 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@H](Br)C
+ OpenBabel08191913523D
+
+ 17 16 0 0 1 0 0 0 0 0999 V2000
+ 2.8338 5.1143 -4.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1nsc2c1ccc(c2)OC[C@H]1CO1
+ OpenBabel08191913523D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
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+ 14 25 1 1 0 0 0
+ 14 13 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1
+ OpenBabel08191913523D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9808 0.0674 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5074 -0.4316 -1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8505 0.2308 -2.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1082 0.6091 -3.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4284 1.1337 -4.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6651 1.5763 -4.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5486 1.2253 -3.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1204 0.5939 -2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0837 2.4300 -5.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2040 2.7469 -6.8950 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5952 3.5445 -8.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8014 4.5934 -8.4219 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1585 5.3419 -9.4537 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2825 5.1205 -10.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1250 4.0880 -9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7786 3.2798 -8.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5288 2.3183 -8.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3070 3.8613 -10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6649 4.7233 -11.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8280 4.1584 -12.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4486 5.0161 -13.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5482 6.3261 -13.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3083 6.8298 -12.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8254 6.0271 -11.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6241 -0.5553 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6241 1.0661 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0508 0.0674 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1593 0.5133 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2124 1.1746 -5.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5885 1.4454 -3.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8166 0.3931 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0938 2.7733 -6.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9242 3.0971 -10.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8662 4.5724 -14.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8029 6.9593 -14.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4993 7.8640 -12.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5765 6.4563 -10.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 29 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 1 0 0 0 0
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+ 8 31 1 0 0 0 0
+ 9 10 2 0 0 0 0
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+ 10 11 1 0 0 0 0
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+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 18 19 1 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
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+ 22 23 2 0 0 0 0
+ 22 35 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 36 1 0 0 0 0
+ 24 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O
+ OpenBabel08191913523D
+
+ 42 42 0 0 1 0 0 0 0 0999 V2000
+ 4.5807 0.2285 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6614 1.2325 0.5047 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0153 2.7084 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1701 3.5209 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9422 2.6778 -1.8844 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0168 2.2616 -3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2800 2.6050 -4.2111 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8175 1.4618 -2.7285 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4623 1.0677 -1.3575 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.2223 1.9357 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5064 1.4940 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7373 3.1878 -0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8295 -0.3909 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4623 -0.7984 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2337 0.1768 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2998 -0.2992 2.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2193 -1.5714 2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3862 -2.4854 1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4612 -2.0879 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0591 3.4635 -2.4285 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4415 2.9960 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4071 3.6753 -2.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9627 -0.6440 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3937 0.8004 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9293 -0.0645 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3639 2.4154 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4718 3.3020 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7882 4.3934 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8216 3.8139 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3242 1.8053 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1965 1.1825 -3.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4104 1.1966 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3235 3.7221 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2945 -1.0019 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8815 -0.5198 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0260 1.1974 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4235 0.4217 3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0334 -1.8706 3.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4594 -3.5254 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5193 -2.8241 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8748 4.3332 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6348 2.0836 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 4 29 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
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+ 17 18 2 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 41 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
+ OpenBabel08191913523D
+
+ 72 76 0 0 1 0 0 0 0 0999 V2000
+ 2.9700 -3.1765 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1647 -3.6487 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9697 -3.2624 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8267 -1.7492 -1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1045 -1.1471 -2.4549 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6312 0.1836 -2.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5780 -0.8404 -2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3806 -1.3684 -3.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1870 -2.8719 -3.5320 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9594 -3.2239 -4.3750 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.5085 -3.1547 -5.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7469 -4.7392 -4.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9415 -5.4241 -5.0436 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7464 -6.2700 -6.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2184 -5.7129 -7.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8345 -6.6656 -8.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8171 -8.3927 -7.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1036 -7.5481 -6.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4606 -8.2205 -10.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5528 -10.1612 -9.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4642 -6.6997 -6.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2374 -6.8443 -5.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0339 -6.5555 -2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1968 -5.5548 -3.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5192 -4.2837 -2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6719 -3.1266 -3.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4313 -3.5043 -4.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.8760 -2.1810 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0519 -3.2112 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2653 -4.7139 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1163 -3.6182 -2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0824 -3.6998 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9855 -1.4773 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1212 0.9089 -2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6438 -0.6340 -4.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4434 -1.4841 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0337 -3.2562 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0763 -2.1953 -6.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3510 -3.3028 -6.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7810 -3.9174 -6.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6649 -4.8829 -3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3090 -6.3382 -5.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1107 -4.6578 -7.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1678 -6.3460 -9.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6191 -7.9237 -5.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1543 -8.2727 -11.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5870 -8.7901 -11.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1858 -7.2003 -10.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6047 -10.1814 -9.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0374 -10.6988 -8.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3567 -10.6177 -10.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7520 -8.3830 -4.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3591 -7.0520 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9944 -8.2548 -6.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5216 -7.9982 -5.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8314 -6.9754 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5863 -4.2108 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1516 -4.0776 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2235 -2.2600 -3.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2188 -2.7516 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 32 70 1 0 0 0 0
+ 32 71 1 0 0 0 0
+ 33 72 1 1 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1O[C@@H](C)CN(C1)N=O
+ OpenBabel08191913523D
+
+ 22 22 0 0 1 0 0 0 0 0999 V2000
+ 0.9672 -0.0579 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4605 1.2485 -0.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1451 2.6187 -0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5700 3.0042 0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.1830 4.3951 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3408 2.9942 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2663 1.7013 1.5962 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7255 1.3067 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4015 0.8806 2.7471 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0124 1.2736 3.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6105 -0.8769 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6105 -0.1584 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0372 -0.0579 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4549 1.1702 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2927 2.3033 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5231 5.1967 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5974 4.5731 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9725 4.3368 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6379 3.2226 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3611 3.7270 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4415 2.0174 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1825 0.3412 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 2 8 1 0 0 0 0
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+ 8 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1
+ OpenBabel08191913523D
+
+ 52 54 0 0 1 0 0 0 0 0999 V2000
+ 4.6095 2.5810 0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7888 3.5511 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0778 4.8122 1.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9367 5.4568 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3644 5.5981 -0.9265 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6552 6.4176 -0.9955 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6658 5.7802 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7576 5.3555 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3408 5.6622 1.1746 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1184 6.5131 -2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5601 3.4535 -0.2673 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2050 2.2479 -1.0298 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9650 1.0547 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2299 0.0594 -1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4806 1.1011 0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7203 1.4846 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7537 2.2337 2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1
+ OpenBabel08191913523D
+
+ 25 28 0 0 1 0 0 0 0 0999 V2000
+ -2.8390 -1.5560 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5340 -0.4710 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8550 0.6130 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4610 0.6160 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4990 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7240 -0.5160 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8080 1.7210 -0.9320 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.7070 1.7690 0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.0940 2.5890 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4590 -1.5750 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3785 -2.3868 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6040 -0.4751 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3959 1.4480 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8401 -2.4738 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2854 -2.5013 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5693 -0.5785 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4166 1.3920 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1694 1.8329 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0651 1.9131 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9338 -2.4169 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1
+ OpenBabel08191913523D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8621 0.4740 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0428 0.3371 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7122 -0.0026 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9341 1.3192 -0.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8525 0.7462 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7172 -0.7675 0.3569 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -7.8272 -2.1929 -0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6368 -1.9608 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6863 1.4176 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9807 2.3998 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6990 0.0024 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3579 -0.6570 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6426 1.1064 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8498 1.0199 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5681 0.2175 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9346 -2.2963 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4405 -2.1587 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C
+ OpenBabel08191913523D
+
+ 37 40 0 0 1 0 0 0 0 0999 V2000
+ 1.0340 -0.0191 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1146 -5.6653 -4.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=S)N
+ OpenBabel08191913523D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0357 -0.0915 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5291 -0.3156 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4023 -1.5985 -1.7302 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8842 0.6317 -2.4633 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6791 -0.8756 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6791 0.8503 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1057 -0.0915 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4706 1.4395 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5442 0.4814 -3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 8 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+SC[C@@H](C(=O)O)NC(=O)C(S)(C)C
+ OpenBabel08191913523D
+
+ 26 25 0 0 1 0 0 0 0 0999 V2000
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+ 0.4669 -1.6788 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3615 -4.1901 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7287 -3.2201 -3.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6337 -1.8169 -2.8188 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5379 -2.7204 -4.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6026 -3.9282 -4.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4303 0.0269 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8236 -2.2094 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6031 -1.6788 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0676 -4.7578 -4.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4943 -4.2800 -4.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8611 -3.2454 -5.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1
+ OpenBabel08191913523D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9405 0.0589 -0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2305 1.1615 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2895 1.1615 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9249 0.1747 -0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0245 2.3030 -1.1630 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2895 3.4444 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5936 4.7595 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9307 5.7087 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4225 4.1310 -3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2679 3.1423 -2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9405 0.0589 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0445 2.3030 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2685 5.0329 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3210 6.7047 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7438 6.2324 -3.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1C)N)/N=N/c1ccccc1
+ OpenBabel08191913523D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0001 0.0822 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2651 -0.5240 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7433 -1.4474 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9719 -2.4225 1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8077 -2.0069 3.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0356 -0.9675 3.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6069 -0.2999 2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7128 0.6960 2.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1540 -0.5028 4.8573 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4802 -2.7118 4.3399 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3195 -2.3194 5.5379 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9919 -3.0243 6.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7522 -2.3032 7.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8453 -2.9802 8.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6663 -4.3391 8.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7647 -4.9921 7.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0083 -4.3380 6.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4901 0.5028 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0201 0.0822 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3163 -1.4206 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2553 -3.4247 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3234 1.4824 3.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5054 0.1989 3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0879 1.1076 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3116 -0.9851 5.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5213 -1.2881 7.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7600 -2.4777 8.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2473 -4.8389 9.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6083 -6.0353 7.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4364 -4.9128 6.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 16 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)c1ccccc1[nH]2
+ OpenBabel08191913523D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9338 -0.0003 0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1988 -1.1890 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6447 -2.4232 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0576 -3.5813 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0209 -3.5468 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4697 -2.2828 -1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8425 -1.1136 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5728 -2.5686 -2.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4531 -1.8209 -3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3876 -2.4722 -4.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4930 -3.8216 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6900 -4.6030 -3.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6979 -4.0337 -2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7592 -4.5165 -1.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4238 0.8244 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9538 -0.0003 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4623 -2.4607 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4149 -4.5195 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1786 -0.1608 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3883 -0.7532 -3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0609 -1.9037 -4.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2497 -4.2827 -4.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8119 -5.6658 -3.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6236 -5.5097 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
+ OpenBabel08191913523D
+
+ 78 79 0 0 0 0 0 0 0 0999 V2000
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+ 0.2358 -0.2549 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2842 -0.2549 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2842 1.3129 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1101 1.4668 -1.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7909 -1.3659 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2842 -2.7053 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4526 -3.0611 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2637 -3.2337 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6182 -3.4944 1.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1747 -3.2510 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 41 78 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O
+ OpenBabel08191913523D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
+ OpenBabel08191913523D
+
+ 38 37 0 0 1 0 0 0 0 0999 V2000
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+ 10 11 2 0 0 0 0
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+ 13 14 1 0 0 0 0
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+ 18 35 1 1 0 0 0
+ 19 20 2 0 0 0 0
+ 19 21 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)N/N=N/c1ccccc1
+ OpenBabel08191913523D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8920 1.0800 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5020 -1.2510 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8131 0.4658 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3089 1.7958 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5076 2.7762 -0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0209 4.1531 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3802 5.1117 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7974 6.4362 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9137 6.7558 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5359 5.7486 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1063 4.4482 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3915 -0.4099 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5432 1.9107 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4562 -0.3211 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6372 4.8724 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1644 7.2345 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3099 7.7494 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3693 5.9763 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6513 3.6663 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 18 1 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 6 20 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C
+ OpenBabel08191913523D
+
+ 49 51 0 0 1 0 0 0 0 0999 V2000
+ 4.4986 -2.4717 1.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1951 -1.3448 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6884 -0.0253 -0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1684 -0.0253 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4889 0.5556 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1099 0.7559 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5772 0.1514 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1523 -0.4625 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5170 -0.5822 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5101 -0.9839 2.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2375 -1.6234 3.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1191 -2.8952 3.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3762 -3.2388 4.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3651 -2.6140 5.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7159 -1.3914 5.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1778 -0.9300 3.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1617 0.1386 -1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8187 -0.8114 -2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0880 -1.8083 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3254 -0.6359 -3.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4287 -1.0194 -4.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7274 0.4544 -4.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8832 1.6957 -4.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6241 1.2447 -5.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5731 -1.9300 -6.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0371 -1.5760 -4.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0451 0.7800 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9639 0.8281 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4127 1.4452 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6471 0.1424 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0599 -1.1292 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7150 -3.5578 3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0825 -4.0620 5.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8651 -3.0415 6.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4194 -0.7854 5.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5196 -0.0035 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3139 -0.8972 -3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4947 2.4681 -4.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4707 2.0303 -5.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0899 1.4625 -3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5909 0.7879 -5.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1945 1.2538 -6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7181 2.2488 -5.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4867 -2.9505 -5.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8038 -1.7063 -6.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5306 -1.7743 -6.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7885 -1.4581 -3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3267 -1.0468 -5.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0165 -2.6148 -4.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
+ 3 17 1 0 0 0 0
+ 3 27 1 1 0 0 0
+ 3 4 1 0 0 0 0
+ 3 2 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 28 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 7 8 2 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 9 31 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 16 2 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 33 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 36 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 25 1 0 0 0 0
+ 21 26 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+ 23 38 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+ 24 43 1 0 0 0 0
+ 25 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+ 25 46 1 0 0 0 0
+ 26 47 1 0 0 0 0
+ 26 48 1 0 0 0 0
+ 26 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1
+ OpenBabel08191913523D
+
+ 39 43 0 0 1 0 0 0 0 0999 V2000
+ 1.0121 -0.0709 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5221 -0.9828 1.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6786 -0.6534 2.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0033 0.0611 2.7493 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.0536 1.0167 2.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1651 0.4017 4.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7895 -0.4667 5.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2482 -1.6601 4.6696 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8594 -2.5480 5.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0601 -2.2473 6.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6940 -3.1495 7.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8630 -2.8339 9.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4054 -1.6092 9.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7738 -0.6914 8.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5962 -1.0102 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9325 -0.0868 6.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4534 1.1485 6.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8372 1.9955 5.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6945 1.6218 4.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3471 3.2543 6.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7119 4.1285 5.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5998 1.5330 8.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6554 0.9189 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6555 -0.3969 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0821 -0.0709 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0450 -0.6608 3.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0532 -1.5175 2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0324 -0.4274 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9123 1.2427 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0781 -2.2938 4.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4195 -3.3855 5.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5652 -2.6678 4.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0470 -4.0870 7.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3494 -3.5282 9.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5401 -1.3763 10.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4312 0.2475 9.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2157 2.2851 3.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2224 5.0376 5.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3177 4.4720 4.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 15 2 0 0 0 0
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+ 18 20 1 0 0 0 0
+ 19 37 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O
+ OpenBabel08191913523D
+
+ 43 45 0 0 0 0 0 0 0 0999 V2000
+ 1.0521 0.0586 0.0621 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3171 -1.1974 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7189 -2.3273 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2463 -3.3418 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1754 -3.5005 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3919 -2.4088 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7007 -1.2444 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1116 -0.0298 -1.6765 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4752 1.0566 -1.5042 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8861 2.2711 -2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2504 2.6621 -2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6462 3.5240 -3.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7505 4.1712 -4.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3903 4.0181 -3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0287 2.9422 -2.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7774 2.4846 -2.8311 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2785 2.0954 -4.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5886 3.6737 -2.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9633 1.1588 -1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1657 5.0645 -5.1359 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.3557 5.1991 -5.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2230 5.7466 -5.8590 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -2.3142 -2.5603 -2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5731 -1.4978 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9473 -3.7224 -2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7176 -4.7175 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8489 -4.6200 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6216 -6.2698 -1.6847 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6282 -7.4081 -1.9294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4394 -6.5682 -0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6717 -6.1312 -3.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5421 0.9301 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0721 0.0586 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7227 -2.4349 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2600 -3.9455 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9683 2.3027 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6849 3.6484 -3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3275 4.7101 -4.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9295 0.9060 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2387 -1.6195 -3.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6597 -3.8532 -3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6915 -5.4517 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1711 -6.9889 -3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 32 1 0 0 0 0
+ 1 33 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 34 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 35 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 27 2 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 11 12 2 0 0 0 0
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+ 12 13 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 20 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 38 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 2 0 0 0 0
+ 16 19 1 0 0 0 0
+ 19 39 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 41 1 0 0 0 0
+ 26 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 27 42 1 0 0 0 0
+ 28 29 2 0 0 0 0
+ 28 30 2 0 0 0 0
+ 28 31 1 0 0 0 0
+ 31 43 1 0 0 0 0
+M CHG 2 20 1 22 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9391 -0.0730 0.0309 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3091 -0.0730 0.0309 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9222 -1.1349 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0441 1.2000 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1200 1.3446 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9252 2.4753 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5454 3.5050 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4353 3.3212 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6711 2.1854 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3870 2.0556 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3752 2.9841 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6295 2.9385 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8287 1.9202 3.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1799 1.0009 3.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2577 1.0555 2.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2787 2.5061 -1.1351 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.6743 1.5720 -1.8238 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0980 3.5786 -0.8995 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.3238 0.6630 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0777 4.4331 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1577 4.0728 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3552 3.6734 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2725 3.7881 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7309 1.8200 3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1293 0.2277 4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9995 0.2851 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 19 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 20 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 21 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M CHG 4 1 -1 2 1 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C
+ OpenBabel08191913523D
+
+ 51 54 0 0 1 0 0 0 0 0999 V2000
+ 0.9920 0.0938 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8072 -0.9477 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8891 -0.8030 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5862 -0.9420 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8938 -1.0889 -2.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8692 -3.0831 -6.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5779 -1.3725 -7.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5165 -2.7151 -7.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3
+ OpenBabel08191913523D
+
+ 42 47 0 0 1 0 0 0 0 0999 V2000
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+ -3.3281 -0.6961 5.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1541 -3.0869 4.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7033 -3.4367 5.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3286 -2.7475 7.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9469 2.1968 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6527 -4.0128 4.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4288 -5.3821 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0162 -6.5592 7.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8015 -5.3309 9.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0268 -2.9088 9.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1437 -0.8711 7.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 41 1 0 0 0 0
+ 25 26 1 0 0 0 0
+ 26 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C
+ OpenBabel08191913523D
+
+ 36 38 0 0 1 0 0 0 0 0999 V2000
+ 0.5063 0.0437 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5015 1.4887 -0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.1607 2.2151 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4523 3.0222 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2456 4.5075 -0.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 3.9585 2.9679 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3710 5.2875 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6216 6.4481 1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4919 4.7969 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4922 5.7120 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0868 -0.0391 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9307 -0.5791 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4984 -0.2677 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0468 2.5485 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9833 1.4748 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0220 3.1828 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1154 2.0456 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9046 5.0328 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3334 5.6326 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5013 3.5885 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2696 1.8862 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6468 2.9495 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0796 1.9211 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6630 3.2839 -2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7755 2.4332 -3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1984 5.3138 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8022 5.9547 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 2 22 1 6 0 0 0
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+ 17 18 2 0 0 0 0
+ 18 35 1 0 0 0 0
+ 18 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C
+ OpenBabel08191913523D
+
+134136 0 0 1 0 0 0 0 0999 V2000
+ -9.1202 -4.6217 3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2473 -5.7587 4.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.3487 -4.9926 5.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8134 -3.8118 0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6456 -7.2455 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8721 -1.9548 0.9905 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.1365 -1.1567 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc(cc1)/N=N/c1ccccc1)CC
+ OpenBabel08191913523D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0163 -0.0760 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(c(c1)OC)N.Cl
+ OpenBabel08191913523D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9146 0.0273 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3
+ OpenBabel08191913523D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
+ 1.3983 0.3662 -2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4555 0.1165 -1.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0445 -1.2241 -1.6224 C 0 0 1 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1OC(=O)C(=C1Cl)Cl
+ OpenBabel08191913523D
+
+ 11 11 0 0 1 0 0 0 0 0999 V2000
+ 0.9228 -0.0232 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4495 1.1062 -0.6597 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.9235 2.3365 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9038 1.2808 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2885 0.1900 -0.2569 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3392 2.8744 1.6931 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C
+ OpenBabel08191913523D
+
+ 30 30 0 0 1 0 0 0 0 0999 V2000
+ -1.5418 1.2035 0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8929 -0.4331 -1.2806 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.6479 1.0768 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8624 2.1632 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2768 1.0672 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3371 -1.0026 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4696 -0.9773 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0429 -0.3607 -3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0128 -1.8591 -3.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7570 -4.1618 -3.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6671 -3.3024 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9570 -5.7332 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1550 -7.0880 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0429 -2.3088 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0429 -0.9259 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4696 -1.3090 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 13 25 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C
+ OpenBabel08191913523D
+
+ 45 46 0 0 1 0 0 0 0 0999 V2000
+ 2.4960 -0.0070 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0480 -0.0050 0.3320 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.3150 -1.2340 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1520 -1.2400 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8850 0.0080 -0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2280 0.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.3170 1.2510 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2395 1.2469 1.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4989 1.0543 2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5869 1.0713 3.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7419 0.8279 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9728 1.3860 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0856 1.0538 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9634 0.1509 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7384 -0.4192 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6009 -0.0809 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4022 -0.6275 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3173 0.0207 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5419 -1.1747 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5681 1.3036 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5319 0.0134 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9947 0.8556 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6122 -2.1048 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2230 -1.2613 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9102 0.0076 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5924 2.0854 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7676 2.1035 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4010 1.3057 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0702 2.0712 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0367 1.4914 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8162 -0.0965 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6537 -1.1314 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5840 -0.3815 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3133 -1.2872 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9909 -0.0319 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8683 -1.1222 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5502 -1.1658 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3653 -2.0778 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4100 2.1451 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5764 1.3125 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8945 1.3561 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
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+ 20 43 1 0 0 0 0
+ 20 44 1 0 0 0 0
+ 20 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O
+ OpenBabel08191913523D
+
+ 40 42 0 0 1 0 0 0 0 0999 V2000
+ 0.9210 -0.0520 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4476 0.8613 0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7907 0.6791 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2840 1.6567 3.3602 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.5326 3.5824 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6300 3.0789 2.8911 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.9198 3.0266 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8127 4.0325 4.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8338 -0.0974 6.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5225 -0.5430 7.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0519 5.4915 3.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2144 6.3499 4.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5643 0.2427 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5643 -1.0349 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6802 2.9280 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4203 3.6053 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9540 4.4785 6.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5412 2.3176 5.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5662 -0.7403 4.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0339 -0.3480 5.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0647 2.3064 7.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4980 1.9413 7.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0909 0.1103 7.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9660 -1.1411 6.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4659 0.4701 6.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5062 -0.2803 7.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6559 -1.5826 7.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8120 -0.3481 8.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0836 5.7960 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 19 20 2 0 0 0 0
+ 19 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 43 46 0 0 1 0 0 0 0 0999 V2000
+ 0.9525 0.0813 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4792 -1.0256 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9859 -0.9199 -2.1485 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.4263 0.2537 -2.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4351 1.1994 -3.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6477 0.7947 -2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6782 2.6727 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3231 3.5523 -1.1885 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6866 4.0196 -2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1918 3.3406 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0202 3.6552 -4.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9565 4.5771 -5.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7401 5.1587 -4.1602 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6036 4.8922 -2.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4804 5.5681 -1.9206 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1742 4.9566 -6.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5351 4.0023 -7.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7333 4.3328 -8.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6007 5.5800 -9.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2417 6.5861 -8.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0202 6.2741 -7.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8381 5.8993 -10.6380 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.1571 5.0118 -11.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7029 7.1886 -11.0813 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.9525 0.0813 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8358 -1.9341 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5908 -1.0256 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7017 -1.8200 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6699 1.2164 -4.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6838 1.2721 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5611 1.0693 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9991 -1.1542 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6143 -0.9617 -4.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1669 2.1448 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3874 5.3719 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1817 6.2334 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6559 2.9842 -7.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0076 3.5725 -9.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1358 7.5932 -8.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7368 7.0327 -6.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 23 24 1 0 0 0 0
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+ 25 27 1 0 0 0 0
+M CHG 2 25 1 27 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2
+ OpenBabel08191913523D
+
+ 26 29 0 0 1 0 0 0 0 0999 V2000
+ 0.9426 -0.0581 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2225 -1.0654 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9426 -2.0726 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1826 -3.1356 2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6033 -3.5861 3.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2462 0.9159 -0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0491 -4.6408 4.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1209 -5.2499 3.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5410 -4.8024 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8914 -3.7465 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8501 -6.3892 4.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7853 -7.3426 4.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0202 -6.5877 5.7407 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.3985 -5.1397 5.3915 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.6739 -5.4216 6.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0126 -0.0581 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8475 -1.0654 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0126 -2.0726 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3694 -5.2738 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2168 -3.4000 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4685 -6.0114 4.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4755 -6.9079 3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2501 -8.2060 5.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1339 -7.6602 3.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5456 -7.4589 6.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2997 -4.5631 5.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 17 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 13 25 1 1 0 0 0
+ 14 15 1 0 0 0 0
+ 14 26 1 1 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC
+ OpenBabel08191913523D
+
+ 43 46 0 0 1 0 0 0 0 0999 V2000
+ 0.9477 -0.0281 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4410 -1.4539 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9143 -2.0031 1.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6443 -2.0031 1.4458 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6443 -0.5569 0.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6443 -2.2837 3.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7725 -3.7164 3.4616 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.7902 -1.5298 3.8258 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.1434 -2.0961 3.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1145 -1.4591 2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3660 -2.0247 2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6633 -3.2230 3.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7177 -3.8641 4.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4518 -3.3078 4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4388 -3.9535 5.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1295 -4.1530 4.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1913 -4.7717 5.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8254 -4.9837 7.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7731 -4.3732 6.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3743 -2.0031 1.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8476 -2.0031 2.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3410 -0.7620 3.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5910 0.5617 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4413 -4.6013 2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9176 -2.0031 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2710 -0.7620 3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1N.Cl
+ OpenBabel08191913523D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.8640 1.4950 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 0.7440 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 0.6740 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -1.3590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5560 -0.6570 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7720 -1.3500 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7102 2.4353 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8163 1.1966 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7584 -1.2450 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7771 -2.3687 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6528 -0.8362 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2549 0.0617 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3
+ OpenBabel08191913523D
+
+ 31 35 0 0 1 0 0 0 0 0999 V2000
+ -4.4130 -1.0220 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4630 -2.0140 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 -1.6910 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7230 -0.3730 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2840 -0.0090 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6320 -0.9530 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9380 -0.6880 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8880 -1.7220 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2140 -1.4210 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6540 -0.0990 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7610 0.9290 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 0.6530 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3970 1.7200 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0620 1.3470 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0110 2.3880 0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.2340 2.0360 -0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.6700 0.6190 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0100 0.2960 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5042 3.6429 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4530 -1.2725 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7736 -3.0246 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3929 -2.4518 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5677 -2.7410 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9316 -2.2105 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7028 0.1117 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1081 1.9390 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6888 2.7467 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2949 2.4378 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0343 2.7016 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7410 1.0566 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3
+ OpenBabel08191913523D
+
+ 32 36 0 0 1 0 0 0 0 0999 V2000
+ -4.4130 -1.0220 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4630 -2.0140 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1240 -1.6910 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7230 -0.3730 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2840 -0.0090 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7610 0.9290 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 0.6530 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3970 1.7200 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0620 1.3470 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0110 2.3880 0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.2340 2.0360 -0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.6700 0.6190 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0100 0.2960 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4864 3.6871 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4530 -1.2725 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7736 -3.0246 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3929 -2.4518 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3140 -1.9721 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5677 -2.7410 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9316 -2.2105 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7028 0.1117 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1081 1.9390 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6888 2.7467 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2949 2.4378 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0343 2.7016 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7410 1.0566 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2194 3.6275 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 31 1 0 0 0 0
+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1
+ OpenBabel08191913523D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9346 -0.0724 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2496 1.0221 0.4798 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0660 1.0221 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9424 -0.0627 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2402 0.3905 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1867 1.6579 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8805 2.0300 0.9015 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4246 3.3192 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3429 2.3519 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5624 1.8470 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7113 0.5009 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5421 -0.2327 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6517 -1.5145 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8998 -2.0540 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0477 -1.3331 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9630 -0.0614 0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9346 -0.0724 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6564 -0.9659 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8347 3.1503 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8343 3.8249 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2731 3.9206 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2601 3.3360 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4299 2.4251 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7720 -2.0767 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9849 -3.0382 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0084 -1.7692 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)O.N.N
+ OpenBabel08191913523D
+
+ 14 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9196 -0.0026 -0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2096 1.2271 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8450 2.3276 -0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2104 1.2271 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0181 -0.0654 -0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9371 0.0436 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9196 -0.0026 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7104 2.0930 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6781 -0.1606 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6781 0.8109 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0381 -0.0654 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5971 0.1152 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5971 0.8384 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9571 0.0436 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 5 9 1 0 0 0 0
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+ 6 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl
+ OpenBabel08191913523D
+
+ 41 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0596 -0.0181 -0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3746 0.6056 -1.0876 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9410 0.6056 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7010 1.2975 -2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2572 1.0723 -3.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8012 1.8359 -4.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8788 2.5366 -4.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5048 2.5228 -3.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8100 2.0126 -2.0105 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.3027 2.2668 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3412 3.6665 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0350 4.2060 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1358 3.5697 0.4210 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.0821 2.1496 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5501 1.5348 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4321 4.2837 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6950 1.5717 3.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5032 0.3316 3.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4636 2.3636 4.7095 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0580 -0.0232 -0.0781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0596 -0.0181 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4760 0.1185 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5158 0.3282 -3.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3291 1.8412 -5.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2879 3.1244 -5.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5020 2.8956 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2869 1.8602 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6481 1.8036 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6764 4.0210 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0640 5.2608 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4436 1.5556 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7042 0.4891 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0842 4.1307 2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4521 5.3532 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6176 3.3589 4.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8429 1.9177 5.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3880 -0.0232 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3535 -0.0902 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 23 41 1 0 0 0 0
+M CHG 2 9 1 13 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)S(=O)(=O)O)N
+ OpenBabel08191913523D
+
+ 20 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9166 -0.0548 0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1816 -0.6550 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5779 -1.8413 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0606 -2.3752 -2.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8643 -1.5387 -3.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2429 -0.3802 -3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8589 0.0310 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2671 0.7023 -4.0993 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5184 1.0375 -5.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5789 -0.0088 -4.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6055 2.1450 -3.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2776 -1.9727 -4.8682 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4066 0.3617 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9366 -0.0548 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3623 -2.3819 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0702 -3.4043 -2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3489 0.8585 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1714 2.7431 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8612 -1.3654 -5.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9807 -2.8813 -5.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 11 18 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0585 -0.0784 0.0206 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4285 -0.0784 0.0206 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0640 0.9026 0.5195 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3290 2.0374 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2431 1.8889 1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6472 3.0181 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1204 4.2952 2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2274 4.4062 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8320 3.3076 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7542 5.7414 1.0383 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.7235 5.8578 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1620 6.8558 1.5716 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.4340 5.5020 2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1635 -1.2132 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8320 -1.7889 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5113 -2.9214 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5299 -3.4852 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8439 -2.8697 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1870 -1.7527 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9096 -3.4408 0.6269 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.1983 -2.9149 1.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2278 -4.7313 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8677 0.9148 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2036 2.9029 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6846 3.4203 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1303 6.0640 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0646 6.1129 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3820 5.1893 3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0608 -1.3655 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2432 -3.3757 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4554 -1.2951 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2764 -4.5394 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0696 -5.5140 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8348 -5.0284 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
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+ 18 20 1 0 0 0 0
+ 19 32 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 22 1 0 0 0 0
+ 23 33 1 0 0 0 0
+ 23 34 1 0 0 0 0
+ 23 35 1 0 0 0 0
+M CHG 6 1 -1 2 1 10 1 12 -1 20 1 22 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3
+ OpenBabel08191913523D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
+ 1.0722 0.0171 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5988 0.8688 -1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9419 2.2467 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2348 2.6548 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5525 4.0070 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8595 4.7186 -0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6343 5.9743 -1.4011 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.1799 6.2847 -0.8844 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5330 4.9701 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2533 4.5362 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0440 3.1862 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0936 3.9291 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9067 4.3076 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7118 4.2818 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0408 4.9962 -1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7183 5.4355 -1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6593 5.3137 -3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7109 4.4653 -3.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5166 3.9440 -2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0188 3.8607 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8175 3.3374 -0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8920 7.5503 -1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2074 8.3561 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3126 7.2920 -1.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7155 -0.9778 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7155 0.3704 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1422 0.0171 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9957 1.9275 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9496 5.7494 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8737 6.5423 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3545 6.1570 -3.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8795 4.2357 -4.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5150 3.6196 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4450 3.2715 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0065 8.0601 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7306 7.3521 -2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1105 9.0466 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4514 8.9270 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 26 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 9 10 2 0 0 0 0
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+ 15 17 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 18 19 2 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 34 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 35 1 0 0 0 0
+ 22 36 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 37 1 0 0 0 0
+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1
+ OpenBabel08191913523D
+
+ 42 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9095 0.0424 -0.0027 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2395 0.0424 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9452 -1.1730 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3168 -1.1841 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9935 0.0328 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2866 1.2288 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9212 1.2165 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1809 2.4808 0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6296 3.6182 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4643 4.3025 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4996 4.7853 -0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0509 3.6478 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2162 2.9635 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3476 0.0434 0.5729 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0243 -1.1521 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3543 -2.3555 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0007 -2.3750 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3891 -3.4831 0.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1056 -3.6622 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4917 -4.7700 0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4934 -3.6451 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0652 1.3205 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4439 1.2726 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1949 2.2128 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4437 -2.0690 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8150 2.1491 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1015 4.3279 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3145 3.2664 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9785 3.6002 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8281 5.1314 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9440 5.4807 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4211 2.9382 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6340 3.9996 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8490 2.1307 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7001 3.6603 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0708 -1.1444 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9877 -4.5047 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0337 1.6048 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8082 1.3932 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0669 0.4115 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6573 2.3705 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1564 3.2706 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 25 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 23 39 1 0 0 0 0
+ 23 40 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 24 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)Cl)Cl
+ OpenBabel08191913523D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9352 -0.0706 -0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2002 -0.1947 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5659 -1.1005 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1656 -1.1857 -3.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0432 -0.1467 -3.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3919 0.7379 -2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9014 0.6501 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4935 2.0618 -3.3344 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6784 -0.0405 -5.4315 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4252 0.0154 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9552 -0.0706 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3949 -1.7516 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0483 -2.0333 -4.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3566 1.2181 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C
+ OpenBabel08191913523D
+
+ 44 44 0 0 1 0 0 0 0 0999 V2000
+ 0.9348 -0.0394 -0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4615 -0.7965 1.0393 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9681 -2.2253 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3881 -2.2253 0.9283 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0981 -1.5298 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6567 -0.2437 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2211 0.4236 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2589 -0.1528 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6900 -1.4439 -1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1121 -2.1293 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5820 -3.5331 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5071 -4.0785 -1.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9456 -4.2846 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8196 0.5149 -3.2488 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9681 -0.1783 2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4781 1.2035 2.4395 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9681 1.8014 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4881 1.8014 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4615 3.2302 3.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4615 0.9909 4.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9348 -0.0394 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6085 -0.7965 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6115 -2.7959 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6115 -2.6605 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8849 0.2204 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8620 1.3970 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4748 -1.9039 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0907 -3.7336 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8977 -4.4004 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4002 -5.2488 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5667 0.0816 -3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4968 1.4534 -3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6115 -0.7488 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0381 -0.1783 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8181 1.7474 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8448 2.3720 2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8448 2.2366 4.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8448 0.7956 3.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6085 3.2302 3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8182 3.6654 4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8182 3.8007 2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6085 0.9909 4.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8181 -0.0149 4.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8181 1.4261 5.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 20 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)[S@](=O)C
+ OpenBabel08191913523D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 6.0319 -3.0658 -5.1177 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5756 -2.1952 -3.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8053 -0.8290 -3.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4501 -0.1569 -2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8591 -0.8407 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6009 -2.2029 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9574 -2.8896 -2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2164 0.0126 0.0616 S 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6865 0.0070 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8134 1.7213 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2434 -0.3047 -4.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6351 0.8935 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1289 -2.7221 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7573 -3.9365 -2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4766 2.2230 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4335 2.2257 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8831 1.7252 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 6 0 0 0
+ 8 5 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 10 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N
+ OpenBabel08191913523D
+
+ 30 31 0 0 1 0 0 0 0 0999 V2000
+ 1.0645 0.0513 0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5912 0.1149 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0978 1.3886 -1.9374 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 1.8739 3.3494 -0.9109 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 2.2919 3.1906 0.4894 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6633 1.9572 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0217 1.8177 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3913 0.5327 2.7306 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0439 2.8462 3.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4557 2.6429 4.4802 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9478 -0.7338 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4788 0.1149 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9406 3.0420 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0651 0.8539 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6748 1.1890 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6614 1.1044 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6640 0.4137 3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7222 1.7127 4.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N=C(NC(=N)N)NCCc1ccccc1
+ OpenBabel08191913523D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ 0.9137 0.0270 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2559 1.0842 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9909 2.2655 -0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2559 3.4467 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9137 4.5040 -1.7562 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2141 3.4467 -1.3314 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2141 1.0842 -0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9491 -0.0970 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8230 0.2910 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8107 1.3630 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3659 2.6745 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4016 3.6283 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6209 3.3528 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0519 1.0490 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7241 2.6271 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7241 4.2664 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7241 1.9039 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5642 -0.4754 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2538 -0.8516 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3580 -0.5688 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2078 0.6694 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3327 2.9420 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1816 4.6434 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2941 4.1213 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9900 1.7618 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3344 0.0206 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1
+ OpenBabel08191913523D
+
+ 28 30 0 0 1 0 0 0 0 0999 V2000
+ 0.9618 -0.0733 -0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4885 -1.0985 0.8047 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.2939 -2.2454 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7711 -3.3859 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5262 -3.4493 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3365 -2.2984 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7925 -1.1482 0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.8921 -0.3091 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7140 -2.3751 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2837 -3.5297 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5256 -4.7152 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1425 -4.7032 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3963 -5.8759 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0092 -7.0243 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3691 -7.0406 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1250 -5.9114 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9618 -0.0733 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5648 -0.9484 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3355 -2.1924 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3863 -4.2566 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3291 -0.8506 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3493 -0.6950 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3190 -1.4972 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3304 -3.5486 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4363 -7.9221 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8293 -7.9515 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1709 -5.9384 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9444 -0.0824 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4544 -0.9861 -1.0401 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3907 -2.1355 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1666 -3.3788 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2300 -4.2937 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1829 -4.1614 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3093 -2.9269 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3825 -1.9401 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0604 -5.2812 0.2063 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9668 -5.1158 1.0816 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8444 -6.2355 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2092 -6.0475 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8691 -7.1132 2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3668 -8.3250 2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0243 -8.4591 2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2864 -7.4216 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8182 -7.6335 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2785 -8.7664 1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0497 -6.5657 0.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8096 -0.7403 -2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5878 -0.4160 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2645 -5.1524 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1418 -2.7264 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4608 -1.0057 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7184 -5.1756 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8429 -6.9240 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9775 -9.1572 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5414 -9.3852 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0838 -6.7051 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COP(=S)(SCC(=O)NCC=O)OC
+ OpenBabel08191913523D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9305 -0.0239 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9550 -2.0787 -2.5164 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0898 -1.7972 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7367 -2.7331 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4067 -2.2573 1.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7770 -4.1887 -0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1588 -4.7391 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0162 -5.5770 -2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1954 -6.8102 -2.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7683 -3.5045 -3.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 0.2195 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5738 0.7023 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0005 -0.0239 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0054 -0.7828 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0936 -1.9863 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5401 -4.8167 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0291 -5.3516 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3707 -3.9373 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0608 -5.1287 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4731 -3.8426 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8257 -3.9831 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1249 -3.7479 -4.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O
+ OpenBabel08191913523D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 2.2170 -2.7550 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1320 -1.4230 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3220 -0.6820 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3220 0.6940 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1310 1.4270 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9230 0.7000 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9240 -0.7050 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3580 -1.4610 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3480 -2.6900 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6250 -0.7050 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8420 -1.3950 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0340 -0.6890 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0320 0.6950 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8310 1.3990 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6240 0.6960 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3550 1.4490 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3500 2.6810 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1960 2.7630 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1124 -3.1992 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2551 -1.2001 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2561 1.2159 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8519 -2.4648 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9636 -1.2175 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9601 1.2274 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8326 2.4687 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+]
+ OpenBabel08191913523D
+
+ 57 58 0 0 1 0 0 0 0 0999 V2000
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+ -3.7033 2.6121 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3207 3.9709 4.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2299 -1.0852 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 31 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+]
+ OpenBabel08191913523D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
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+ -3.0306 2.3340 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6222 5.9416 4.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 16 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O.CCCCCCCCCCCCCCCCCC(=O)O
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C
+ OpenBabel08191913523D
+
+ 88 89 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C
+ OpenBabel08191913523D
+
+ 51 55 0 0 1 0 0 0 0 0999 V2000
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+ 29 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913523D
+
+ 34 39 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/N=N/O
+ OpenBabel08191913523D
+
+ 8 7 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C
+ OpenBabel08191913523D
+
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+ 33 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C
+ OpenBabel08191913523D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C[C@@H]1NC(=O)CNC1=O)C
+ OpenBabel08191913523D
+
+ 26 26 0 0 1 0 0 0 0 0999 V2000
+ 0.9485 -0.0208 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4418 -0.3697 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9484 0.6595 2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4418 2.0377 1.9112 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.1138 1.7099 0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5547 2.2056 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0782 -0.3697 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5918 0.9494 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5918 -0.7453 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0185 -0.0208 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7985 -1.3399 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5918 0.4139 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0184 0.6595 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0252 2.3330 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9545 1.1417 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5765 2.4792 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9703 3.6759 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6833 5.0162 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4349 -1.0943 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4349 -0.6154 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4349 0.6004 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1.Cl
+ OpenBabel08191913523D
+
+ 67 68 0 0 1 0 0 0 0 0999 V2000
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+ -0.7218 -4.8733 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8177 -7.4176 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 34 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClNc1nc(NCl)nc(n1)NCl
+ OpenBabel08191913523D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+ 2.7677 0.0784 -0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3229 -5.9805 -1.1250 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9266 -3.4535 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1748 -2.3604 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5215 -1.1913 0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2867 -2.4431 1.9612 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2777 0.9547 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5761 -4.4854 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5242 -1.6360 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O
+ OpenBabel08191913523D
+
+ 48 51 0 0 1 0 0 0 0 0999 V2000
+ -1.8990 -0.2750 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1040 -0.0610 0.4380 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.1040 -1.1860 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2337 -0.2267 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8402 -0.0669 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3793 -3.3372 -3.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4999 -3.5317 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1430 -5.0447 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7321 -5.3005 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0570 -7.3077 -7.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C
+ OpenBabel08191913523D
+
+ 46 50 0 0 1 0 0 0 0 0999 V2000
+ 0.9930 -0.0467 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(cc(c1O)Cl)[N+](=O)[O-].Cl
+ OpenBabel08191913523D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
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+ -1.2471 0.9271 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0635 -2.2457 -3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2556 -2.1451 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 12 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O
+ OpenBabel08191913523D
+
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+ 61133 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C/C(=O)O
+ OpenBabel08191913523D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9686 -0.0688 0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2586 -1.1883 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7964 -2.0318 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4066 0.7277 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(N(C(=O)/C(=N/O)/C(=O)C)c1ccccc1)C
+ OpenBabel08191913523D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.7949 -0.8358 -4.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0294 0.2292 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7291 1.6318 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7928 -0.9283 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1ccccc1/N=N/c1ccc(cc1)N(C)C
+ OpenBabel08191913523D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0744 -0.0349 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8405 7.5218 6.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5152 7.4360 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6204 8.4106 7.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7297 7.0708 7.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6339 9.1212 5.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1nsc2c1cccc2OC[C@H]1CO1
+ OpenBabel08191913523D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
+ 12.0604 4.5015 4.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6098 5.3030 5.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2894 5.1458 6.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0536 -0.4345 6.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNNC
+ OpenBabel08191913523D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9292 -0.0178 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4392 -1.3458 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9808 -1.3458 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4708 -2.6739 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5726 0.2157 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5726 0.7154 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9992 -0.0178 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7792 -1.5684 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3208 -1.1232 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1141 -3.4070 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5408 -2.6738 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1141 -2.9073 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 11 1 0 0 0 0
+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
+ OpenBabel08191913523D
+
+ 37 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0377 0.0782 0.0496 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3086 0.0782 0.0496 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.3145 -0.0103 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9317 -0.8942 2.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5314 -0.4536 4.8843 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.2101 1.3235 4.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8476 -1.1168 6.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9072 -0.3173 6.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6458 1.6475 4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 37 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N#C[C@@H]1COCC[N@]1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO
+ OpenBabel08191913523D
+
+ 80 85 0 0 1 0 0 0 0 0999 V2000
+ 3.0762 -6.2036 -4.4449 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0807 -4.9946 -4.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 80 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H](c1ccccc1)N(C)C
+ OpenBabel08191913523D
+
+ 26 26 0 0 1 0 0 0 0 0999 V2000
+ 1.0730 -0.0111 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5663 1.4134 0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 1.7927 1.7327 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8194 3.9417 -2.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6557 3.5219 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9037 1.4134 0.2242 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3937 2.7910 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3937 0.8558 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7163 -0.4169 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7163 -0.6080 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1430 -0.0111 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9230 1.8192 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9680 0.6841 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0006 3.8708 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0370 3.3879 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4637 2.7910 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0370 3.1968 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0370 1.4528 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0370 -0.1469 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4637 0.8558 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F
+ OpenBabel08191913523D
+
+ 38 41 0 0 1 0 0 0 0 0999 V2000
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+ -1.1343 -0.0405 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7853 0.7852 2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7756 1.8098 3.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -3.8907 -0.0024 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2607 -0.8500 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8089 -0.8959 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4243 -1.5509 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0860 -0.7012 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6019 -0.5980 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5140 0.7608 1.2702 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4459 -1.2557 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cccc2c1[nH]c1c2CCO[C@@]1(C)CC
+ OpenBabel08191913523D
+
+ 39 41 0 0 1 0 0 0 0 0999 V2000
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+ 18 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C
+ OpenBabel08191913523D
+
+ 31 32 0 0 1 0 0 0 0 0999 V2000
+ 1.0919 -0.0147 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1
+ OpenBabel08191913523D
+
+ 33 36 0 0 1 0 0 0 0 0999 V2000
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+ 17 32 1 0 0 0 0
+ 18 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CC[C@H](N1C)c1cccnc1
+ OpenBabel08191913523D
+
+ 25 26 0 0 1 0 0 0 0 0999 V2000
+ -1.4620 -1.2180 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3940 -0.6270 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9930 -1.2510 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9470 -0.1000 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1040 1.1700 0.0500 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.2640 0.6940 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3940 1.6220 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3837 2.1599 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1525 1.8197 -2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4150 2.7837 -3.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8791 4.0175 -2.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1224 4.3413 -1.7010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8740 3.4141 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1460 -1.7101 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1320 -2.0221 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7791 -0.1201 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3477 -0.1524 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3188 1.6865 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3704 2.1814 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3287 2.2923 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3096 1.0712 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7864 0.8511 -2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2583 2.5696 -4.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0547 4.7572 -3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0631 3.6561 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 15 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 24 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC/C=C/C=C/C=O
+ OpenBabel08191913523D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0366 -0.0926 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5299 -1.4747 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0366 -2.4937 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5299 -2.1304 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9901 -2.1304 2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4968 -3.5126 1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2789 -4.2112 2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7856 -5.5934 2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5677 -6.2921 3.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0744 -7.6742 2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8050 -8.3269 3.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6799 0.1631 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6799 0.6247 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1066 -0.0926 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5401 -1.4747 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8866 -1.7304 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6799 -3.4666 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1066 -2.4937 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8866 -2.8477 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8866 -1.1574 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3468 -1.8747 3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3468 -1.4131 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2383 -3.9360 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5374 -3.7878 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5271 -6.0169 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8262 -5.8686 3.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8159 -8.0977 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 26 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc(cc1)C[C@@H]1OC1
+ OpenBabel08191913523D
+
+ 20 21 0 0 1 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4050 -0.7012 1.3088 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.0361 -2.1676 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4057 -1.0697 2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2066 -2.1448 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2680 -2.1198 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 2.1372 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2250 2.1270 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3064 -0.4929 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2794 1.0216 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3205 -0.1485 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3323 -0.8805 3.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3699 -0.8277 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/C=C/C(=O)O.[K+]
+ OpenBabel08191913523D
+
+ 17 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9610 0.0683 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4543 -0.8454 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3278 -1.9151 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8345 -2.8287 -1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6166 -3.8985 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1233 -4.8121 -2.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8539 -5.8115 -2.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7802 -4.5491 -3.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0715 0.0289 -0.0636 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.6043 -0.2832 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6043 1.0629 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0310 0.0683 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7128 -0.6472 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5863 -2.1133 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5760 -2.6305 -2.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8751 -4.0967 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1136 -5.1502 -4.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 8 17 1 0 0 0 0
+M CHG 1 9 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C(/CCC=C(C)C)\C
+ OpenBabel08191913523D
+
+ 27 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0541 0.0822 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3250 0.0822 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0850 1.0274 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4454 1.0274 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2054 1.9725 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0792 2.8942 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0670 2.0646 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4045 2.2431 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3922 1.4135 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9111 3.2721 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2054 0.0822 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8600 -0.5832 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5500 1.6927 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8205 1.4052 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5100 2.5565 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6142 3.5595 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4641 3.4615 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7103 1.3402 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0074 0.8462 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0074 2.0623 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8572 0.7482 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5545 3.0262 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5545 4.2423 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9811 3.2721 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9469 0.2873 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9469 -0.9288 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2573 0.2226 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)ccc1c2cc2cccc3c2c1[C@@H]1O[C@H]31
+ OpenBabel08191913523D
+
+ 33 38 0 0 1 0 0 0 0 0999 V2000
+ 0.9426 0.0651 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2225 0.1041 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9426 0.1431 -2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1826 0.1843 -3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8780 1.0198 -3.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2225 0.0260 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5953 1.0826 -5.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2712 0.3035 -6.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1824 -0.5782 -6.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5744 -0.6458 -4.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6628 -1.5143 -4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0355 -2.3273 -5.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1251 -3.2180 -5.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4544 -3.9934 -6.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7498 -3.9442 -7.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6678 -3.0913 -8.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2849 -2.2642 -7.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1894 -1.3968 -7.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5278 -1.3723 -8.4466 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.1435 -2.1684 -9.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9005 -3.0124 -9.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0126 0.0651 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8475 0.1041 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0126 0.1431 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7575 -0.0030 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4204 1.7593 -5.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8438 0.3630 -7.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2088 -1.5560 -3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6931 -3.2853 -4.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2846 -4.6633 -6.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0460 -4.5724 -8.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2981 -0.6451 -8.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3782 -3.7179 -10.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 19 32 1 6 0 0 0
+ 20 21 1 0 0 0 0
+ 21 33 1 6 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1ccccc1)C
+ OpenBabel08191913523D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9244 0.0587 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4344 1.3403 0.5565 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4107 2.2045 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0301 3.5344 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9745 4.3678 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9447 3.9337 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2273 2.5976 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4270 1.7401 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6812 4.8384 -2.6730 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6091 4.3838 -3.4131 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3455 5.2885 -4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7256 5.2048 -4.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4060 5.9509 -5.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8617 6.9196 -5.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4963 6.9912 -5.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7556 6.2023 -5.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7895 1.7578 1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5677 -0.0753 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5677 -0.7403 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9944 0.0587 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8943 3.8986 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8973 5.4232 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0841 2.2141 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6243 0.6887 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2313 4.6282 -3.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4330 5.7137 -5.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4571 7.6114 -6.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9975 7.6713 -6.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6937 6.3253 -5.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4269 1.0345 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8535 1.8334 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3467 2.7093 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
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+ 2 17 1 0 0 0 0
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+ 14 15 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1.[Na+].[Na+]
+ OpenBabel08191913523D
+
+104109 0 0 0 0 0 0 0 0999 V2000
+ 1.0335 -0.0363 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4635 1.2677 -0.8611 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9736 2.5861 -0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9736 1.1164 -2.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3465 1.2677 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0260 1.8194 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 63 1 64 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O.CNc1ccc(cc1)C(=O)C
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cccc2-c3c([C@H](c12)C)cccc3
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+SC[C@@H](C(=O)O)NC(=O)C(SC)(C)C
+ OpenBabel08191913523D
+
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+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1nc(nc(n1)Cl)Nc1ccccc1Cl
+ OpenBabel08191913523D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ -2.5820 -0.7870 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0910 0.0840 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1820 1.3870 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0020 2.0310 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1860 1.3920 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0960 0.0810 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0020 -0.6710 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5770 -0.7900 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0002 3.5009 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2716 4.2380 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6036 5.1033 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8165 5.7734 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7230 5.5810 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4029 4.7279 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1730 4.0915 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7766 3.0416 -2.3547 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8843 4.0094 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9175 5.2509 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0569 6.4429 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6650 6.0883 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0952 4.5661 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 7 2 0 0 0 0
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+ 13 20 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 21 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C.O
+ OpenBabel08191913523D
+
+ 49 51 0 0 1 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0180 -0.0020 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3520 1.1660 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0970 -1.2070 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3440 -1.1640 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1373 -0.0263 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3540 -0.6315 2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2817 -1.2369 2.6394 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5402 -0.6140 2.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6420 0.0101 2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4710 0.6057 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2267 0.5459 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0316 1.1835 -0.9866 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3408 1.2625 -1.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3233 2.0171 -0.9968 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -6.5440 1.2796 0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7137 1.3265 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9348 0.7372 2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9270 0.0603 2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0755 -0.4617 3.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3282 0.8119 2.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2576 1.4166 2.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.5916 0.2061 3.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8098 3.3938 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0482 0.0876 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8992 0.8749 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5542 -0.0011 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9022 -0.8724 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3903 1.1114 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8494 2.0445 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1425 1.3441 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5830 2.0392 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1029 -1.2916 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5783 -2.0447 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8409 -2.0478 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3752 -1.1130 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6272 -1.0816 3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1707 1.7488 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7091 0.2769 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2274 2.1152 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5197 1.8506 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.5083 0.2553 4.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6172 3.9332 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5429 3.9167 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9047 3.3090 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7149 0.6652 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0482 0.0876 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 47 1 0 0 0 0
+ 27 48 1 0 0 0 0
+ 27 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1
+ OpenBabel08191913523D
+
+ 64 68 0 0 1 0 0 0 0 0999 V2000
+ -6.6067 3.8788 -2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6274 4.7701 -2.0108 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -5.0472 4.2007 -0.7429 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.0316 5.0408 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9259 5.1494 -1.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.3914 5.7651 -2.4196 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.5380 4.9953 -3.0295 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -5.0936 5.6642 -4.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3119 5.9167 -3.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8558 6.0312 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4209 5.4557 0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3115 4.0655 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9566 3.4762 1.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9981 2.0525 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0002 1.5633 0.6079 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.2317 2.1973 -0.7425 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.3305 3.6971 -0.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.7433 4.2624 -1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.0866 4.0990 0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7790 5.2643 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7616 5.6120 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4435 6.7518 2.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1838 7.5233 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1913 7.1528 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4721 6.0283 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3989 5.6277 -1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9515 7.9339 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8680 7.6799 -2.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8370 9.0161 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8535 9.3705 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9301 8.7374 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.8053 9.2401 3.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.7342 10.3628 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.5884 10.9755 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.5500 10.6357 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.6692 9.6637 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9877 4.2626 -3.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0896 5.7087 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6294 3.2382 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5217 4.1766 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7607 6.7439 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1389 4.0573 -3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4712 6.5441 -3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9425 5.0167 -3.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0261 6.1127 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2599 7.0041 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1827 3.5865 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7477 1.6447 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9825 1.7364 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1521 1.7985 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6319 4.0852 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6427 3.9020 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6709 2.2503 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8856 -0.1819 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2201 5.0062 2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3998 7.0291 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8679 4.8155 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.7497 10.6492 2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2819 11.7154 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2026 11.1256 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.6284 9.4128 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 37 63 1 0 0 0 0
+ 38 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)N
+ OpenBabel08191913523D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2570 0.0005 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9665 1.2306 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8247 1.5258 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6754 2.6284 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4728 3.5325 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5625 3.2094 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7867 2.0806 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1631 4.7734 -0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9157 5.7181 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1710 5.3352 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7900 6.1615 -3.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1808 7.4003 -3.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9331 7.7688 -1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2911 6.9341 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8297 8.2118 -4.2852 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8153 -0.8816 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8127 0.8851 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7697 -2.1367 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8427 0.9704 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5432 2.7374 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4528 3.8447 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0308 1.8847 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6597 4.4058 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9616 5.8532 -4.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4619 8.7061 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0889 7.2217 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3782 9.1058 -4.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0155 7.9319 -5.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 22 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C
+ OpenBabel08191913523D
+
+ 48 49 0 0 1 0 0 0 0 0999 V2000
+ 1.0140 0.0724 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5406 -0.8799 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8837 -2.2504 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6143 -2.6247 -0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3770 -3.2698 1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9045 -3.2146 2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8782 -2.1177 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4746 -4.2552 2.8353 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8437 -5.4885 2.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4493 -5.6204 2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2834 -4.4206 2.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1565 -3.9784 3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0761 -4.8647 3.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6172 -4.4495 5.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5709 -3.2127 5.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6913 -2.3666 4.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O.Cl
+ OpenBabel08191913523D
+
+ 46 46 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C
+ OpenBabel08191913523D
+
+ 54 54 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1/N=N/c1ccc(cc1)N(C)C
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
+ OpenBabel08191913523D
+
+ 68 71 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCC[C@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O)(O)C
+ OpenBabel08191913523D
+
+ 60 60 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C/C=C/c1ccco1
+ OpenBabel08191913523D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCCCC(=O)O.[Li+]
+ OpenBabel08191913523D
+
+ 57 55 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 21 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc2O[C@@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@@H]1[C@H](O3)O1
+ OpenBabel08191913523D
+
+ 36 41 0 0 1 0 0 0 0 0999 V2000
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+ -5.3414 -1.1477 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6119 0.2933 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3654 -3.2688 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 24 1 0 0 0 0
+ 22 36 1 1 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1/N=N/c1c(O)ccc2c1cccc2
+ OpenBabel08191913523D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2809 5.2958 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0712 -0.0283 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5645 -1.3510 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0712 -2.4899 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5645 -2.3061 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9055 -2.3061 1.8040 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.5186 -3.1499 2.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5905 -1.3632 1.0838 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7145 0.1011 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7145 0.7734 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1412 -0.0283 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5055 -1.3510 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9212 -1.4805 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7145 -3.4211 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1412 -2.4899 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9212 -3.1078 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9212 -1.3749 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1nc[nH]c1c1ccccc1
+ OpenBabel08191913523D
+
+ 21 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0605 0.0343 0.0719 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4305 0.0343 0.0719 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.7546 -2.3487 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5123 -2.6374 -1.1449 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0529 -1.3746 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.5617 -1.7057 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1128 -1.5867 4.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7275 -2.0303 4.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8319 -1.8379 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@H](C(=O)O)CSCCCl
+ OpenBabel08191913523D
+
+ 20 19 0 0 1 0 0 0 0 0999 V2000
+ 1.0575 -1.8132 -1.5934 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5675 -0.4641 -1.2762 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0742 -0.0505 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3826 -0.9304 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9525 -0.4641 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5558 1.1971 -0.8857 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9525 1.6895 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4591 0.7080 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8658 -0.9257 1.4083 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7169 -2.4720 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9242 0.2269 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3891 1.6044 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3091 -0.7552 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3091 -1.1550 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1175 1.6895 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3092 2.6716 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1025 0.9991 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5291 0.7080 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)O.[Ca+2]
+ OpenBabel08191913523D
+
+ 7 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0796 -0.0013 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3696 0.0475 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0051 0.0912 2.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0504 0.0475 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0796 -0.0013 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5504 0.0819 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 5 2
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.Cc1ccc(cc1)[N+]#N
+ OpenBabel08191913523D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9371 -0.0646 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5105 1.3640 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8836 1.6263 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3213 2.9398 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4995 3.9365 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8204 3.7030 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3480 2.3900 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9559 5.3097 -0.4581 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.3340 6.4476 -0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9371 -0.0646 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6762 -1.6269 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6605 -0.6115 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0872 -0.0676 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5921 0.8304 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3311 3.1205 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4260 4.5121 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 3 0 0 0 0
+M CHG 1 13 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
+ OpenBabel08191913523D
+
+ 47 49 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9835 2.4146 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4896 1.0640 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1684 -0.6238 -3.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8719 0.2713 -3.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7099 1.5728 -2.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4604 2.0009 -2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6168 3.4270 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4434 2.4190 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1509 2.4199 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2125 3.2654 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.4649 1.5792 3.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7417 1.5549 2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5956 0.6019 2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0637 -1.6276 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7903 -0.0369 -3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5109 2.2697 -2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2856 3.9646 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.7670 3.9086 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0742 2.4373 4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1805 0.9222 4.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7046 1.1525 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8098 -0.0659 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4555 0.0397 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[Cl](=O)(=O)=O.CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC
+ OpenBabel08191913523D
+
+ 50 52 0 0 0 0 0 0 0 0999 V2000
+ 0.9685 -0.0698 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4085 -1.6393 -0.1487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9097 -2.1766 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9097 -2.5068 0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0951 -1.6393 -0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9368 0.0410 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4301 1.0349 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.5790 -1.1852 -9.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0580 -0.8278 -8.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1636 -0.5546 -7.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6674 -0.1740 -5.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8032 0.1006 -4.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1180 -0.0817 -5.6124 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3653 0.5764 -2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9685 -0.0698 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6399 1.0349 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6123 -0.0578 -4.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1053 -0.5410 -6.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6516 0.7608 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2640 -1.0907 -8.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8576 -1.5555 -10.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2659 -1.3938 -10.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1126 -0.7587 -8.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1946 0.3763 -3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7632 -0.2822 -6.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.4793 0.1828 -4.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8082 -0.1437 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5317 0.2835 -3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8281 2.2313 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0464 1.8842 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5516 2.6585 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 29 48 1 0 0 0 0
+ 29 49 1 0 0 0 0
+ 29 50 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O.[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0559 0.0363 -0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3268 0.0363 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1774 0.2695 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5375 0.3934 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5281 0.0427 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2134 -0.2068 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9106 -0.6326 -2.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9651 -0.7240 -3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2594 -0.4165 -3.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5755 -0.0402 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3512 -0.6392 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9488 -1.9661 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6422 -2.9615 1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9865 -5.0033 1.7416 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7555 -2.6519 2.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1787 -1.3411 2.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4692 -0.3332 2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9179 1.0753 2.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1204 2.1358 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0206 1.8016 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3381 2.8244 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7149 4.1446 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6074 5.6964 -0.7081 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8003 4.4721 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5045 3.4686 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1996 3.9611 2.9377 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1881 5.8290 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9323 -0.8531 3.8864 I 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4600 -3.6772 3.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0508 0.0616 0.0602 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.9389 0.0629 0.0480 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.9094 -0.8800 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7695 -1.0407 -4.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0376 -0.4690 -3.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5823 0.1755 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0933 -2.2191 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5051 2.5855 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6749 6.5525 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2649 -3.4505 3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 29 39 1 0 0 0 0
+M CHG 2 30 1 31 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=CC(=O)OCCOC(=O)C=C
+ OpenBabel08191913523D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 0.9408 -0.0658 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2606 -1.2189 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2594 -1.2189 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8948 -2.2962 0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9694 -0.0153 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3894 -0.0153 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8960 -0.9708 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4227 -2.2812 -0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0266 -2.5352 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2008 -1.5897 -0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5200 -3.9379 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4040 -4.9500 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4058 0.8412 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0108 -0.0658 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7956 -2.1259 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7460 -0.3300 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7460 0.9722 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9660 -0.9708 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5394 -0.6561 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4680 -4.1293 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0473 -5.9374 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4560 -4.7586 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 32 35 0 0 1 0 0 0 0 0999 V2000
+ 0.1228 0.9071 2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5064 -0.2066 1.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.5968 -0.7583 1.9650 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.7844 -0.0626 1.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7856 -2.2220 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0041 -2.8452 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1202 -4.2083 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0269 -4.9786 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7647 -4.3692 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6801 -2.9793 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5999 -2.3031 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6463 -0.9056 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8807 -0.2903 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0312 -1.0579 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9831 -2.4214 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7500 -3.0780 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6142 -4.4788 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4129 -5.0924 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2182 -3.1938 0.5195 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -4.1709 -4.4166 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4222 -2.5474 0.4223 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.7096 1.7088 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8631 -0.0102 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3822 -0.6539 3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0072 0.1362 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8678 -2.2795 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0807 -4.6729 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1400 -6.0263 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9525 0.7761 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9786 -0.5657 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4837 -5.0681 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3527 -6.1510 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 22 1 0 0 0 0
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+ 19 21 1 0 0 0 0
+M CHG 2 19 1 21 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/C=C/C=O
+ OpenBabel08191913523D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0481 -0.0600 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5415 0.1154 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2406 -0.8428 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7473 -0.6675 -3.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5294 -1.6257 -3.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0361 -1.4504 -5.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7668 -2.3455 -5.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6915 -0.9888 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6915 0.7454 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1181 -0.0600 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8000 0.9924 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4991 -1.7199 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4888 0.2096 -3.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7879 -2.5028 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7776 -0.5733 -5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 11 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=C/C(=N/N=c/1\[nH]ncc2c1cccc2)/C)C.Cl
+ OpenBabel08191913523D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0398 -0.0916 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5331 -0.3029 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2490 -1.3777 -1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7557 -1.5890 -3.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5121 -2.6284 -3.4097 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9854 -2.8258 -4.7338 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1288 -2.6673 -5.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1396 -2.1856 -5.5302 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0724 -1.9807 -6.4972 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7319 -2.2895 -7.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5518 -2.8248 -8.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4985 -3.0253 -7.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7428 -3.5416 -7.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0393 -3.8553 -8.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1014 -3.6518 -9.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8701 -3.1434 -9.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3885 -0.5995 -4.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9003 0.6866 -2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9040 -0.0272 0.0062 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6831 -0.8813 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6831 0.8469 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1098 -0.0916 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5075 -2.0742 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4134 -1.9568 -4.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4530 -2.1372 -8.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4756 -3.6967 -6.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9994 -4.2581 -8.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3432 -3.8952 -10.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1506 -2.9885 -10.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7511 0.3725 -3.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6755 -0.5660 -4.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8313 -0.9084 -5.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5377 1.6586 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9643 0.7201 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4575 0.3777 -3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2340 -0.0272 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 17 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 18 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3
+ OpenBabel08191913523D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
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+ 0.0036 2.9792 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5816 1.9629 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6940 1.0317 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8256 1.7985 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6044 3.7813 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4728 4.5620 1.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1844 3.7755 1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8230 4.6547 2.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6914 5.4353 3.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5660 4.6495 3.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0861 5.8998 4.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1085 6.6382 5.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7187 -0.3543 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9694 1.4742 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1438 5.0001 2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9197 2.5429 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7290 1.3852 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9625 0.3786 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3560 0.4517 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0937 6.2978 4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@@H]([C@H]1O)O)NC
+ OpenBabel08191913523D
+
+ 79 81 0 0 1 0 0 0 0 0999 V2000
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+ -1.2278 1.5956 4.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7133 2.5898 3.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 40 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(N)c(cc1N)C
+ OpenBabel08191913523D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 1.0631 0.0376 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5565 1.3563 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5614 1.4846 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9349 2.0719 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9649 3.1926 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6988 1.4543 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8617 5.3350 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1192 5.3007 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2395 5.9469 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1cn[nH]c(=O)[nH]1.NCCO
+ OpenBabel08191913523D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 2.2930 0.9510 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2630 0.3230 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1920 0.3510 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2610 0.9580 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0270 0.9980 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5949 1.4350 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1015 2.2355 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0441 -1.7440 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9929 -1.4992 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0324 2.0077 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7449 -0.3698 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1049 0.0524 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4751 1.4350 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9515 1.8779 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7449 3.2419 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1715 2.2355 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9615 0.7073 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O.[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 48 48 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 31 1 32 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O
+ OpenBabel08191913523D
+
+ 57 57 0 0 1 0 0 0 0 0999 V2000
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+ -0.1372 2.1799 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5660 3.0914 -0.8854 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0027 3.6393 -0.3467 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0446 1.9699 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7925 1.0211 2.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5005 4.4719 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9261 5.2086 3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5005 2.7762 4.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9261 3.5130 4.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7454 1.6014 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9606 0.0971 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7894 -1.4626 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C
+ OpenBabel08191913523D
+
+ 41 41 0 0 1 0 0 0 0 0999 V2000
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+ -0.6328 0.4955 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5872 -0.0899 3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5872 -1.4233 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8960 -1.8184 -3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5872 2.2464 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7939 2.4764 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6328 5.0911 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7939 4.7504 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2c(C)ccc1C
+ OpenBabel08191913523D
+
+ 35 38 0 0 1 0 0 0 0 0999 V2000
+ 0.9068 0.0158 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4334 -0.1785 -1.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.6930 0.8218 -1.5955 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.7818 1.3635 -3.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2433 2.2584 -1.9049 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.4878 1.6862 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0909 4.0207 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7220 3.7945 -1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8039 4.8904 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6948 4.6410 -1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7258 6.4587 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9068 0.0158 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0706 -1.1811 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3876 0.3638 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4897 3.2352 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3434 -0.6634 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3774 0.6372 -3.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1680 0.8704 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0279 3.1363 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1341 4.9332 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1271 5.2137 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8782 3.6007 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6237 7.0366 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCC/C(=C\c1ccccc1)/C=O
+ OpenBabel08191913523D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9367 0.0344 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4300 0.4364 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9366 1.8287 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4300 2.8189 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0900 2.8189 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5967 3.2210 1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3788 4.3251 2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7460 5.1567 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7409 6.5378 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4520 7.1946 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7873 6.6384 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7059 5.2750 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1432 4.5529 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2295 2.3893 3.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4988 1.3578 3.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5800 0.7314 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4467 3.5159 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4467 1.8388 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7355 4.6082 3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2442 7.0605 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7381 8.2127 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1054 7.2233 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0859 4.7630 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0241 3.4943 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5862 2.6724 4.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 15 2 0 0 0 0
+ 14 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(CC(=O)O)C.Cl
+ OpenBabel08191913523D
+
+ 18 16 0 0 0 0 0 0 0 0999 V2000
+ 0.9410 -0.0705 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4510 -1.2672 -0.7384 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0190 -1.2672 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5257 -0.0226 -1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2563 -0.1339 -2.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1826 1.2647 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9410 -1.2602 -2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9318 -0.0127 0.0721 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5843 -0.0756 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5844 0.8057 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0110 -0.0705 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3757 -2.1383 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3757 -1.2724 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5159 2.0836 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5844 -0.3840 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0110 -1.2602 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5843 -2.1313 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2618 -0.0127 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1O3)c2
+ OpenBabel08191913523D
+
+ 38 43 0 0 1 0 0 0 0 0999 V2000
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+ -0.6058 1.0037 4.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4989 -1.0290 9.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1015 -0.5677 8.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4629 0.8281 7.7302 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3480 1.4348 6.8841 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.6487 0.7719 6.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5543 -1.7336 5.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9630 3.0198 5.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5292 -3.3484 7.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2387 -4.1674 9.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5053 -2.6909 10.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0434 -0.3872 10.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6169 1.4365 8.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4947 1.6160 7.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5386 -2.7791 5.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C([C@]1(C)OC1)NCc1ccccc1
+ OpenBabel08191913523D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
+ OpenBabel08191913523D
+
+ 47 46 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)[C@@H]1C=CO[C@@H]1O2)CCC(O)(C)C
+ OpenBabel08191913523D
+
+ 49 53 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3
+ OpenBabel08191913523D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3
+ OpenBabel08191913523D
+
+ 36 40 0 0 1 0 0 0 0 0999 V2000
+ 0.9414 -0.0373 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1089 2.6610 -2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3151 3.1187 -2.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9009 4.4481 -3.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8431 1.4303 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2009 0.2826 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9427 0.2256 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1462 -0.1297 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4253 1.3520 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8632 6.5522 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5009 7.2791 -3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9296 7.8229 -4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C
+ OpenBabel08191913523D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
+ 0.9876 -0.0685 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1234 2.5572 -2.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1471 6.3078 -9.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2301 5.5024 -11.9766 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1811 6.5485 -12.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7605 4.5173 -12.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6309 -0.9165 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6309 -0.1179 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7194 3.6613 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7073 4.5092 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8066 1.5954 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
+ OpenBabel08191913523D
+
+ 73 77 0 0 1 0 0 0 0 0999 V2000
+ -2.3041 -5.9758 7.5096 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4993 -6.8640 6.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3481 -8.2171 6.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5307 -9.1839 5.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3868 -10.4862 6.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9005 -8.8356 4.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8378 -6.4834 5.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4255 -7.0693 3.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7232 -8.0007 2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6852 -7.1743 1.3245 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 43 73 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](C(=O)NCc1ccccc1)Br
+ OpenBabel08191913523D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9523 -2.4002 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4456 -1.3878 -0.4576 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.3389 1.3050 0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1230 1.4535 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6212 1.9208 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2308 3.1355 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4376 3.2361 3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2369 2.4494 4.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6427 1.2969 3.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3662 1.0674 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5144 -1.3878 -0.4576 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7649 -2.0017 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9278 2.1097 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3886 2.1744 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5709 0.5117 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8109 3.9261 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9097 4.0028 3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5501 2.7004 5.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1833 0.5632 4.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7549 0.1931 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]cc2
+ OpenBabel08191913523D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
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+ 4.6058 4.1265 10.3827 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0394 4.6441 11.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2727 4.1078 10.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7186 -0.8681 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7186 -0.0686 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1453 -0.0199 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5837 3.4188 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4601 3.9769 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3651 4.5651 3.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6508 1.4722 2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0374 1.1353 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2135 2.3386 4.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6585 3.9355 10.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1298 5.1196 12.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3091 3.8932 10.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 9 29 1 0 0 0 0
+ 10 30 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 22 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 20 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 21 33 1 0 0 0 0
+ 22 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1c2ccccc2nc2c1cccc2.Cl.O
+ OpenBabel08191913523D
+
+ 30 30 0 0 0 0 0 0 0 0999 V2000
+ -0.0000 -2.6290 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.2080 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2150 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4500 -1.1860 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6410 -0.4670 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6020 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3730 1.5850 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1680 0.8890 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0010 1.5620 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1670 0.8890 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2140 -0.5150 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4490 -1.1870 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6410 -0.4670 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6020 0.9210 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3730 1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0772 0.0087 0.0630 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9282 -0.0037 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8833 -3.1390 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8833 -3.1390 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4743 -2.2557 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5801 -0.9798 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5130 1.4832 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3575 2.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4731 -2.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5802 -0.9797 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5132 1.4819 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3580 2.6549 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4072 0.0087 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5949 -0.8446 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9282 -0.0037 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 5 2 0 0 0 0
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+ 6 7 2 0 0 0 0
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+ 9 10 2 0 0 0 0
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+ 11 12 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C=C/C(=N/C(=O)C)/C=C1
+ OpenBabel08191913523D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ -2.6130 0.0280 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3940 0.0120 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6410 -1.2500 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6890 -1.2760 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4730 -0.0400 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7650 0.0330 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4275 1.3452 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7326 2.4081 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9438 1.4309 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7320 1.2290 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6030 1.2480 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1783 -2.1741 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1955 -2.2184 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2894 0.9644 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3656 0.9305 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2436 2.4580 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2708 2.1512 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1100 2.1902 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 13 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]([C@H](O)C)O
+ OpenBabel08191913523D
+
+ 16 15 0 0 1 0 0 0 0 0999 V2000
+ 0.9976 1.7672 1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4909 0.4021 1.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9976 0.0973 0.0229 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3097 0.6018 -0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0459 0.7531 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9291 0.4021 1.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9281 1.2678 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7161 2.3093 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1036 2.4467 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8476 -0.3442 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9954 -0.9618 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4463 0.8437 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3627 1.6499 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6361 0.9955 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7502 0.0985 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2624 1.0997 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 10 1 1 0 0 0
+ 2 3 1 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 11 1 6 0 0 0
+ 3 5 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 12 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 5 14 1 0 0 0 0
+ 5 15 1 0 0 0 0
+ 6 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)[C@@H]1[C@H]2O1
+ OpenBabel08191913523D
+
+ 35 41 0 0 1 0 0 0 0 0999 V2000
+ 4.0260 -1.4300 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6100 -0.1730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8260 0.9640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4380 0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3700 1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0750 1.1600 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3820 -0.2720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8400 -0.4250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6550 -1.5640 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6290 -1.1640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9210 -0.7040 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9880 -1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2710 -1.1370 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5340 0.2300 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5170 1.1350 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1810 0.6860 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1760 1.5680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5351 4.3378 -1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8194 3.6992 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5558 3.3052 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3948 3.9476 -0.5102 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.8212 2.6243 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.2578 3.7051 0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6448 -2.3029 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6762 -0.0828 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2853 1.9304 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2127 -2.5383 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4264 -2.2147 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8008 -2.6565 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0851 -1.8314 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5474 0.5735 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8657 3.4781 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3677 3.9929 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1121 4.7054 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2148 1.8451 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 2 0 0 0 0
+ 1 24 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 23 1 0 0 0 0
+ 21 34 1 6 0 0 0
+ 22 23 1 0 0 0 0
+ 22 35 1 6 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(C(=O)N[C@@H]1CC[C@H](CC1)C)N=O
+ OpenBabel08191913523D
+
+ 34 34 0 0 1 0 0 0 0 0999 V2000
+ 0.9750 0.0307 -0.0918 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7550 0.0307 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2617 1.3877 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7717 2.4298 0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7269 3.2699 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3033 4.1708 1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1722 3.0679 0.9206 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6622 2.0258 0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.1100 0.6787 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5565 -0.4719 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0684 -0.5828 -0.4676 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 7.6401 0.7601 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1747 1.8985 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4778 -1.7087 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3756 2.6249 0.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9669 3.4941 1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 -0.1660 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1117 -0.7278 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3317 1.3877 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9050 1.5844 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8350 3.6509 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3297 2.2999 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0412 0.7249 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4624 0.5071 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1852 -0.2864 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1680 -1.3850 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4634 -0.8137 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7071 0.7089 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3215 0.9369 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5403 2.8000 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5553 1.7480 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5454 -1.7725 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0768 -2.6334 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0998 -1.5135 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 17 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 19 1 0 0 0 0
+ 3 20 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 12 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+ 13 30 1 0 0 0 0
+ 13 31 1 0 0 0 0
+ 14 32 1 0 0 0 0
+ 14 33 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@@H]1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
+ OpenBabel08191913523D
+
+ 32 34 0 0 1 0 0 0 0 0999 V2000
+ 0.9280 -0.0057 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4547 -1.2959 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9613 -2.3177 -0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2232 -3.5873 -0.4959 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6885 -4.7158 0.3624 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.1773 -5.0379 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9614 -3.7566 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4107 -2.5596 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3664 -1.5583 -0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5840 -2.1310 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3597 -3.5092 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4470 -4.3205 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6867 -3.7461 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8898 -2.3864 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8399 -1.5546 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5272 -4.3086 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2293 -4.9817 2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2218 -3.1762 2.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9280 -0.0057 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8113 -1.5488 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6153 -1.2959 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8294 -1.9477 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7158 -3.3518 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1023 -5.5839 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5445 -5.6787 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2819 -5.5309 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2054 -0.5728 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3069 -5.3641 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5155 -4.3535 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8712 -1.9747 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9966 -0.5154 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1157 -2.9084 3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC.Cl.Cl
+ OpenBabel08191913523D
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
+ 0.9696 -0.0264 -0.0915 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7496 -0.0264 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2562 1.3259 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7663 2.3771 0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2563 3.6849 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7496 3.9503 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2296 3.9504 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7396 5.0015 -0.6262 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1055 6.0847 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1267 5.8710 -1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C
+ OpenBabel08191913523D
+
+ 57 59 0 0 1 0 0 0 0 0999 V2000
+ 0.9825 0.0414 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9339 -0.3360 4.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9585 -0.0524 2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4504 -0.2856 5.3189 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7643 -0.8540 6.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0018 -0.1260 7.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4266 -1.7196 7.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0250 -1.5050 8.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/N=[N+](/CC)\[O-]
+ OpenBabel08191913523D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0498 -0.0762 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5432 -0.6709 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0332 -2.0505 -1.3950 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2827 -2.2816 -1.4172 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.7727 -3.6612 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6171 -3.7804 -2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1729 -1.2451 -1.3177 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.6932 -0.6618 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6932 0.9280 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1198 -0.0762 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5268 -0.6709 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8998 -0.0853 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3671 -3.9121 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9404 -4.3307 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4493 -3.1109 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9738 -4.7846 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0227 -3.5295 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 9 1 0 0 0 0
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+M CHG 2 4 1 7 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(C)cc(c1)/N=N/c1c(O)ccc2c1cccc2
+ OpenBabel08191913523D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 1.0350 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1930 -1.0560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0171 -3.2049 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2260 -6.0076 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5777 -5.2938 -1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5951 -6.1696 2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7594 -8.2085 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6124 1.6888 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1132 -1.5749 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1109 -1.6057 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1992 -5.7701 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4878 -7.9274 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9966 -9.1950 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8123 -4.3672 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2386 -5.6690 3.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2382 -8.1297 3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7529 -9.2781 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O.O
+ OpenBabel08191913523D
+
+ 55 56 0 0 1 0 0 0 0 0999 V2000
+ -0.6108 -0.1160 2.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7835 -0.1047 2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2268 2.2346 2.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4582 4.4271 2.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.4746 2.3642 3.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3408 0.9918 2.4864 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6753 5.3460 5.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCC[C@@H]1CCC(=O)O1
+ OpenBabel08191913523D
+
+ 33 33 0 0 1 0 0 0 0 0999 V2000
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+ 11 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(N/C(=N\C(C)C)/OCc1ccc(cc1)[N+](=O)[O-])C
+ OpenBabel08191913523D
+
+ 41 41 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCSCCOP(=S)(OC)OC.CCSCCSP(=O)(OC)OC
+ OpenBabel08191913523D
+
+ 54 52 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc(ccc1/N=N/c1ccc(cc1)CCNCC[N+](C)(C)C)[N+](=O)[O-]
+ OpenBabel08191913523D
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+ 52 53 0 0 0 0 0 0 0 0999 V2000
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+M CHG 3 21 1 25 1 27 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCO[P@@](=O)(N(C)C)C#N
+ OpenBabel08191913523D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9891 -0.0469 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4824 1.2692 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9558 2.3428 -0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6858 2.3428 -0.3205 P 0 0 1 0 0 0 0 0 0 0 0 0
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+ 2.6858 3.3422 1.1525 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3787 4.6105 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2998 3.6173 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5158 2.3428 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7767 2.3428 -0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6324 -0.1644 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6324 -0.8558 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5876 1.2692 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8391 1.3867 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8743 5.1332 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3787 5.2113 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3875 4.4102 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7954 4.1400 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7954 2.6941 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2998 4.2181 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 10 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1cc(/C=C/c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C
+ OpenBabel08191913523D
+
+ 76 77 0 0 0 0 0 0 0 0999 V2000
+ 1.0235 -0.0964 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5168 -1.4462 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3598 -1.2645 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3598 -2.3964 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3598 -0.6777 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0935 -2.5379 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6668 -3.4881 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CS.[Na+]
+ OpenBabel08191913523D
+
+ 10 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0162 -0.0225 -0.0961 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3062 1.1059 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9416 2.1158 -1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2138 1.1059 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8171 -0.2645 -1.6018 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9389 0.0219 -0.0761 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0162 -0.0225 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5705 0.9903 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5705 2.0316 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3638 -0.1176 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 6 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC[C@]1(C)C[C@H](N)CC(C1)(C)C
+ OpenBabel08191913523D
+
+ 34 34 0 0 1 0 0 0 0 0999 V2000
+ -0.3591 -1.4557 -3.6473 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7814 -2.1891 -3.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0781 -2.8162 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0314 -5.0631 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2143 -1.7300 -3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2100 -0.4532 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0261 -0.3502 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0904 -3.6485 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8321 -3.1626 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4008 -2.9768 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9102 -1.7714 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8748 -5.6045 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3526 -5.2219 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7882 -5.4069 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC
+ OpenBabel08191913523D
+
+ 40 41 0 0 0 0 0 0 0 0999 V2000
+ 1.0709 -0.0432 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5643 -0.5773 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4951 -5.3128 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5851 -5.1800 -2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7677 -3.9670 -2.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9462 -2.9038 -2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5502 -6.2775 -2.3864 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5882 -6.1123 -3.1008 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5533 -7.2097 -3.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0534 -7.4977 -4.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1746 -8.3608 -4.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5212 -9.1241 -3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9405 -8.8318 -2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9291 -7.9062 -2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4797 -10.2285 -3.6357 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 3.1286 -1.4342 -2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7143 -0.6659 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1975 -6.3031 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5617 -3.8439 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1507 -1.9449 -2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6303 -7.1033 -5.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7839 -8.3976 -5.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2787 -9.3310 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4398 -7.7452 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1806 -1.6278 -2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6857 -1.7372 -3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1OC(=O)C(=C1C)Cl
+ OpenBabel08191913523D
+
+ 14 14 0 0 1 0 0 0 0 0999 V2000
+ 1.0520 0.0428 -0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5787 1.3675 -0.2679 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.6212 3.2631 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2388 2.1584 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2625 1.1245 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0342 -0.1556 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1067 2.2542 3.3115 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6834 -0.5944 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0765 0.0688 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8861 -0.8423 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NNc1nnc(c2c1c1ccccc1[nH]2)n1nc(cc1C)C.Cl
+ OpenBabel08191913523D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 0.9354 -0.0295 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3831 -2.0895 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3964 -1.4273 1.2298 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3043 -2.1154 2.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2038 -3.4599 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1702 -4.1814 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2491 -3.4709 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2248 -5.7403 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8527 -5.4786 1.5900 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1745 -4.1614 3.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0429 -4.9371 3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0957 -5.4302 4.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3712 -6.1877 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2476 -6.0885 5.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9119 -5.6280 3.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1193 -4.2551 5.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOc1ccccc1OC[C@@H]1CNCCO1.Cl
+ OpenBabel08191913523D
+
+ 38 38 0 0 1 0 0 0 0 0999 V2000
+ 1.0788 -0.0614 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1
+ OpenBabel08191913523D
+
+ 26 29 0 0 1 0 0 0 0 0999 V2000
+ 0.9875 0.0478 0.0869 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CC[C@@H](C(=O)O)N.O.N
+ OpenBabel08191913523D
+
+ 26 23 0 0 1 0 0 0 0 0999 V2000
+ 1.0473 0.0219 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3373 -0.1906 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6894 -1.2892 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1827 -1.0416 1.2058 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6894 0.3046 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6727 -2.1041 2.0957 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5394 0.7571 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5394 -0.3649 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7594 -1.2892 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3327 -2.2369 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1127 -1.0416 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6797 2.3768 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3327 -1.9380 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Sc1ncnc2c1[nH]cn2.O
+ OpenBabel08191913523D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0740 0.0592 0.0320 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4707 -0.5289 1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2374 -2.3446 3.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2385 -1.4786 4.1608 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3657 -0.1179 3.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0076 0.3577 2.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2380 1.7183 2.5996 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7317 2.0877 3.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8222 1.0444 4.6262 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4340 0.0592 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3311 -3.3875 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0747 2.3516 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9967 3.0846 4.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5847 -0.4852 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9180 -0.0508 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+SCCC(=O)N1[C@@H](CS[C@H]1c1ccccc1O)C(=O)O
+ OpenBabel08191913523D
+
+ 35 36 0 0 1 0 0 0 0 0999 V2000
+ 0.9372 0.0778 -0.0015 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3339 -0.5795 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8406 0.2898 -2.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3606 0.2898 -2.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9960 -0.1342 -3.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0956 0.7802 -1.5408 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2068 1.7449 -1.6139 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3506 2.4042 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4128 0.4301 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8469 -0.1184 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1578 -1.2648 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6402 1.3281 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5853 0.3497 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1404 -1.6816 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4589 -2.7661 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 20 1 0 0 0 0
+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1OC)C[C@H]1CO1
+ OpenBabel08191913523D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ -7.0980 -4.7489 4.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7703 -4.2545 4.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6280 -4.5397 5.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4426 -5.3117 5.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4805 -7.0881 4.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1431 -4.6277 6.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9047 -3.4715 5.0429 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -7.7855 -3.9844 4.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2992 -5.0371 5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2098 -5.5976 4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7083 -3.6142 6.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5317 -7.1910 5.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4403 -8.0732 4.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.7805 -5.3051 3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7284 -6.7666 3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2184 -4.2682 7.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3367 -5.3277 5.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6295 -4.1582 4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1728 -1.8509 3.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4526 -1.8360 5.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl.Cl.Cl.O
+ OpenBabel08191913523D
+
+ 61 60 0 0 0 0 0 0 0 0999 V2000
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+ -1.7013 -0.8061 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3310 -1.0051 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3598 2.1006 4.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4107 3.0174 5.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4047 2.2126 5.8936 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4210 3.0992 6.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.8912 2.7441 4.2434 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8948 2.3559 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.1650 2.8934 -2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9594 3.3229 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6413 -1.4119 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5625 -1.7144 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6108 -0.4874 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4308 2.5522 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7498 0.5456 4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2866 0.4861 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8744 1.5516 5.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8520 1.5622 5.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.3872 4.4649 4.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8920 2.7570 -3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)[N@@]2N1C(=O)c2c(C1=O)cccc2)C)C
+ OpenBabel08191913523D
+
+ 95101 0 0 1 0 0 0 0 0999 V2000
+ 0.2328 1.4606 -7.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2375 1.9699 -6.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 43 95 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1.[Na+]
+ OpenBabel08191913523D
+
+ 41 44 0 0 0 0 0 0 0 0999 V2000
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+ -1.7366 -2.6138 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2299 -3.7640 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9020 -0.0196 0.0025 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0167 0.0949 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3799 -2.7301 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 27 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[n+]1c2ccccc2cc2c1cccc2N.Cl
+ OpenBabel08191913523D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C
+ OpenBabel08191913523D
+
+ 45 48 0 0 1 0 0 0 0 0999 V2000
+ 0.9542 -0.0815 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6330 -0.5226 5.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0584 0.7069 6.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7233 -0.6372 7.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N
+ OpenBabel08191913523D
+
+ 38 39 0 0 0 0 0 0 0 0999 V2000
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+ -10.2078 -1.8176 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1
+ OpenBabel08191913523D
+
+ 65 67 0 0 1 0 0 0 0 0999 V2000
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+ 31 65 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O(Cc1cccc2c1cccc2)C[C@H]1CO1
+ OpenBabel08191913523D
+
+ 30 32 0 0 1 0 0 0 0 0999 V2000
+ 3.5946 1.0665 -0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9362 -1.2214 -0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 8.0428 -0.0245 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8184 -0.4706 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5795 -0.2954 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2748 -2.8029 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6521 -3.0416 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC
+ OpenBabel08191913523D
+
+ 63 62 0 0 1 0 0 0 0 0999 V2000
+ 1.0185 0.0774 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5118 1.4490 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0082 2.1679 -1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5148 3.5395 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0082 4.5848 -2.4656 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.4815 4.2798 -3.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1385 3.0436 -4.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4078 2.2102 -3.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6451 2.7172 -5.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5148 5.9564 -2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0082 6.2828 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2261 7.3777 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3741 9.6811 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1)S(=O)(=O)N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1
+ OpenBabel08191913523D
+
+ 42 46 0 0 1 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6086 0.0146 -0.0510 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.1467 -0.7060 1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1909 1.6755 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6606 1.6792 -0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.0855 2.6203 -2.2159 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.2217 3.1434 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8468 2.8882 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0682 3.3406 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6546 4.0646 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0070 4.3428 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7743 3.8714 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2667 4.1596 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1579 3.0956 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5234 3.4007 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9727 4.6906 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0515 5.7385 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6963 5.4754 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9998 1.1953 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0970 2.9318 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3929 2.3232 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0170 3.1413 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0534 4.4060 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4555 4.9146 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2351 2.6017 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0228 4.8958 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3969 6.7509 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9882 6.2774 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 25 1 0 0 0 0
+ 24 41 1 0 0 0 0
+ 25 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CCC(=O)OC[C@@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl.[Na+]
+ OpenBabel08191913523D
+
+ 44 43 0 0 1 0 0 0 0 0999 V2000
+ 1.0850 0.0208 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3750 -0.4910 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1450 -0.4910 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6517 -1.3212 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1451 -0.7248 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9709 -0.3227 2.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2177 1.3672 2.9896 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3023 1.3672 2.9896 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.8090 0.5369 4.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1901 1.1454 5.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1760 0.2801 6.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1674 -1.0384 6.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8496 -1.5784 5.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7179 -0.7842 4.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4823 -1.8804 7.5521 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.7630 -1.3610 8.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4623 -3.2452 7.4353 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.7756 2.7000 3.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7077 1.9440 4.2498 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9200 3.7936 2.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8100 2.6244 1.8980 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4367 4.2951 2.0561 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9878 0.0830 -0.0544 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0850 0.0208 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5017 0.5133 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5017 -0.9109 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7217 -1.3212 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2950 -2.3256 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3677 -0.6440 3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7944 -0.0595 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5744 1.9516 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6590 0.9473 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4699 2.1763 5.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1721 0.7251 7.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7015 -2.6347 5.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5402 -1.2344 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4423 3.0924 3.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4613 1.5098 5.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5352 4.6504 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 25 44 1 0 0 0 0
+M CHG 3 18 1 20 -1 28 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC.Cl.Cl
+ OpenBabel08191913523D
+
+ 56 56 0 0 0 0 0 0 0 0999 V2000
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+ 29 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)/N=N/NCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.0101 1.4298 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.7119 0.9571 -0.1408 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7905 -0.7307 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.1449 -1.9201 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.5256 -1.4555 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN/N=N/C
+ OpenBabel08191913523D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9693 -0.0910 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4793 -1.4686 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3370 -1.8132 1.2896 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6441 -0.9307 2.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4892 -1.2874 3.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6127 0.5063 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4343 -1.6464 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0076 -2.0518 3.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6408 -0.4237 3.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+]
+ OpenBabel08191913523D
+
+ 39 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0695 0.0700 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4565 -2.8879 -3.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5047 -3.7171 -5.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3069 -3.5356 -3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2796 -1.5587 -2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2089 -0.3294 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4075 1.0996 -6.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3516 -0.2438 -6.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9495 -0.5381 -5.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9986 2.5583 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7182 3.2983 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 22 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(NNC(=O)OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C
+ OpenBabel08191913523D
+
+ 44 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9506 -0.0868 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7082 1.3476 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5016 -1.0583 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4182 -3.1904 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5449 -3.2258 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5449 -1.8844 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C(=C\C)/C#N
+ OpenBabel08191913523D
+
+ 13 12 0 0 0 0 0 0 0 0999 V2000
+ 1.0246 -0.0909 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2642 -0.3640 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6314 -1.7651 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6954 -1.8477 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2687 -2.4802 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1886 -1.9536 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 3 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1
+ OpenBabel08191913523D
+
+ 45 48 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-]/[N+](=N\c1ccc(c(c1)N)C)/c1ccc(c(c1)N)C
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](CCCC)CC
+ OpenBabel08191913523D
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+ 29 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1/N=N/c1ccc(cc1)[N+](=O)[O-])cccc2
+ OpenBabel08191913523D
+
+ 34 36 0 0 0 0 0 0 0 0999 V2000
+ 3.4330 -0.6400 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1190 -0.2260 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(CC(=O)O)(CC(=O)O)O.[Na+].[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 24 20 0 0 0 0 0 0 0 0999 V2000
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+M CHG 3 14 1 15 1 16 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O
+ OpenBabel08191913523D
+
+ 76 80 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
+ OpenBabel08191913523D
+
+ 40 44 0 0 1 0 0 0 0 0999 V2000
+ 1.0275 0.0558 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9842 0.7760 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3385 4.0999 -3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7262 -0.0781 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CS1
+ OpenBabel08191913523D
+
+ 10 10 0 0 1 0 0 0 0 0999 V2000
+ -0.5351 0.1194 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3986 1.1554 -0.8991 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.3418 -0.0307 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5201 0.5177 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
+ OpenBabel08191913523D
+
+ 66 69 0 0 1 0 0 0 0 0999 V2000
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+ -3.0393 1.8324 5.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2095 6.9999 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8674 8.1176 6.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6713 8.1517 7.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7187 6.8774 7.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9580 8.0133 6.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8948 5.8209 5.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5669 6.2239 4.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2162 3.8442 6.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8357 6.2395 7.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4923 5.8364 8.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4961 5.2766 6.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2750 9.5419 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6355 9.9750 4.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9760 9.4601 3.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7150 3.7611 2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9203 4.2175 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9230 2.5470 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 64 1 0 0 0 0
+ 28 65 1 0 0 0 0
+ 28 66 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)N)/N=N/c1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)/N=N/c1c(O)c2cc(/N=N/c3ccc(cc3N)N)ccc2cc1S(=O)(=O)O
+ OpenBabel08191913523D
+
+106113 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C([C@]1(C)OC1)Nc1ccccc1
+ OpenBabel08191913523D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
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+ 4.3527 0.2401 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8587 -0.7538 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)CCC1C2CC[C@]2([C@]31CC[C@@]2([C@@H](C3)O)O)C
+ OpenBabel08191913523D
+
+ 49 53 0 0 1 0 0 0 0 0999 V2000
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+ -1.1887 -2.3795 -1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1c2ccccc2-c2c([C@H]1O)c1ccccc1cc2
+ OpenBabel08191913523D
+
+ 34 37 0 0 1 0 0 0 0 0999 V2000
+ 0.9428 0.0686 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@@H](CCl)Cl
+ OpenBabel08191913523D
+
+ 11 10 0 0 1 0 0 0 0 0999 V2000
+ 0.9435 0.0125 0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2335 -0.8434 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8690 -1.6095 -1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2865 -0.8434 -0.8014 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7932 -1.2358 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1998 -0.0677 1.7819 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8798 0.7842 -1.2105 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9435 0.0125 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6432 -1.5456 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8632 -1.2358 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4365 -2.2142 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl
+ OpenBabel08191913523D
+
+ 39 43 0 0 1 0 0 0 0 0999 V2000
+ 0.9045 -0.0210 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5226 -5.1778 8.9095 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5478 0.7538 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5478 -0.9679 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9745 -0.0210 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0777 0.1159 5.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2015 -1.3935 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9424 1.0277 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8775 1.8788 3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7459 -2.7007 5.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8769 -2.3600 8.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0980 -6.9225 4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1846 -7.8670 5.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C
+ OpenBabel08191913523D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9460 0.0702 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4393 1.2597 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0807 1.2597 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4374 0.3538 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4374 2.0970 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4374 1.3282 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 13 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCCNc1ccc(cc1[N+](=O)[O-])N
+ OpenBabel08191913523D
+
+ 25 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9736 0.0963 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5003 1.4084 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0070 1.8644 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1510 1.4938 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4646 1.1173 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9950 1.1502 -0.6681 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.3852 0.8231 -1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8570 2.0762 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5697 1.4084 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6503 2.8531 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6503 1.1966 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9870 2.1449 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0950 1.7807 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3139 1.1203 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6076 0.4063 -2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2956 0.3075 -2.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7640 0.0191 -3.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
+ OpenBabel08191913523D
+
+ 43 42 0 0 1 0 0 0 0 0999 V2000
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+ -1.7774 -4.2754 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0483 -4.2754 0.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0174 -5.5491 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1435 -5.9403 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5524 -2.1888 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4022 -5.3833 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7127 -6.3360 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7587 -6.1061 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1.OC(=O)/C=C\C(=O)O
+ OpenBabel08191913523D
+
+ 67 68 0 0 1 0 0 0 0 0999 V2000
+ -0.7200 1.2610 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5050 0.0220 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7610 -1.2440 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3437 -4.6222 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7378 -4.1402 -1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9997 -2.7310 -2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9423 -1.7765 -1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9344 0.0954 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7892 2.1690 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0044 0.0954 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7456 -2.0546 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C\c1cc(OC)c(cc1OC)OC
+ OpenBabel08191913523D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
+ 1.0427 0.0605 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5360 -1.3113 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2461 -2.0323 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6133 -1.4662 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5186 -2.2144 2.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1376 -1.6130 4.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4332 -2.4414 5.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0542 -1.8880 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4594 -0.3348 4.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4686 0.3664 2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0018 -0.1967 1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9341 0.5860 0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4527 0.0105 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7788 0.2784 5.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1197 1.6562 5.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6860 0.2906 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7945 -1.7098 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6028 -2.9980 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0224 -3.1613 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4307 -1.1196 6.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0019 -1.4719 6.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1980 -2.6555 7.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8448 1.3680 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0734 -0.8172 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4738 0.7441 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3028 2.2378 5.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9857 1.8288 4.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3275 1.9401 6.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2
+ OpenBabel08191913523D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
+ 0.9974 -0.0997 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5241 1.1036 -0.5799 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -4.1026 4.4579 -2.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9974 -0.0997 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4731 0.5862 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3038 1.1381 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1893 2.0897 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3559 5.8791 -3.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7623 3.6460 -2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8263 8.3022 -3.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3174 10.1475 -3.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2155 9.7728 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(/N=N/c1ccc(cc1)C(=O)O)C.[K+]
+ OpenBabel08191913523D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 1.0028 -0.0550 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5128 0.2956 -1.4243 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3036 -0.6173 -2.1431 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6106 -1.7374 -1.6271 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4557 -2.6824 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5619 -3.3000 -1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1185 -4.3205 -2.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8864 -4.4640 -3.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8202 -3.7741 -4.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1440 -2.8559 -3.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7578 -5.3485 -4.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7408 -5.9746 -4.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4735 -5.4753 -6.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8679 1.5912 -2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0552 0.0341 -0.0761 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.6461 -1.0278 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6461 0.6627 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0728 -0.0550 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9593 -3.0299 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7730 -5.0248 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5079 -3.9519 -5.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3590 -2.2752 -4.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0468 -6.0572 -6.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5052 2.3821 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9319 1.6645 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4251 1.6700 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 15 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1n(C[C@H]2CO2)sc2c1ccc(c2)OC[C@H]1CO1
+ OpenBabel08191913523D
+
+ 32 35 0 0 1 0 0 0 0 0999 V2000
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+ 7.5041 4.6173 -4.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.3863 3.5487 -3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.0743 7.4899 -2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7932 9.1466 -1.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.0233 9.6703 -2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1229 8.6279 -2.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 13.6238 8.6680 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6983 7.7890 -1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4479 4.0117 -3.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1129 2.2141 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3825 3.1182 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4134 4.0469 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl.Cl
+ OpenBabel08191913523D
+
+ 82 82 0 0 1 0 0 0 0 0999 V2000
+ -0.3500 -0.3470 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4882 -1.4446 1.5183 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2420 2.2121 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0374 3.4651 1.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6670 2.6121 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6606 3.4397 3.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1890 2.0087 2.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1954 1.8863 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5385 4.3599 0.3963 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 42 82 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1
+ OpenBabel08191913523D
+
+ 39 43 0 0 1 0 0 0 0 0999 V2000
+ 0.9150 0.0490 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1709 -0.6997 -3.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5094 -0.8838 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3337 0.3966 -6.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8242 0.9009 -8.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6101 0.9430 -6.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2010 1.5074 -9.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4020 2.3317 -10.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1066 2.7715 -8.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5834 2.3992 -6.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2259 0.8077 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5263 1.3711 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6892 1.1950 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C
+ OpenBabel08191913523D
+
+ 33 33 0 0 1 0 0 0 0 0999 V2000
+ 0.9854 -0.0551 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4787 -1.4850 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9854 -2.1174 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4787 -1.3199 2.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5063 0.0625 2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4794 0.7117 3.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1030 0.1410 4.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0293 -1.2243 4.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1747 -1.9369 3.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2304 0.9579 6.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9867 1.7684 6.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9211 3.0369 6.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1969 1.1082 6.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3839 1.8982 5.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0413 -1.4850 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6287 0.5063 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6287 0.3901 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0554 -0.0551 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8354 -2.0464 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6287 -3.1240 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0554 -2.1174 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5445 0.5915 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7853 1.7364 3.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1442 -1.7453 5.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0417 -2.9986 3.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5098 0.3005 6.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9976 1.6414 7.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2407 1.3277 5.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6186 2.4733 6.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1045 2.5556 4.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3980 -1.0398 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3980 -2.4916 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3980 -0.9236 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 9 25 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 14 1 0 0 0 0
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+ 11 13 1 0 0 0 0
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+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+ 14 30 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 15 32 1 0 0 0 0
+ 15 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OO[C@]12C=C[C@@H]3[C@@H]([C@@]2(C)CC[C@@H](C1)O)CC[C@]1([C@H]3CC[C@H]1[C@@H](CCCC(C)C)C)C
+ OpenBabel08191913523D
+
+ 76 79 0 0 1 0 0 0 0 0999 V2000
+ 1.0377 0.0675 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5977 1.2285 -0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8223 1.2285 -0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3059 0.8804 -1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8088 1.7297 -2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9857 3.1823 -2.4144 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.0667 3.5791 -1.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3162 2.6167 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.7980 2.5694 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5561 3.0859 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9286 3.1555 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4247 1.7776 0.4101 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3679 0.2034 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8444 0.6334 -0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3690 5.0212 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0876 5.9359 -2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9588 5.5277 -3.2401 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6819 4.0688 -3.6193 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.2261 3.9076 -4.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0672 4.7973 -5.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6326 6.4206 -4.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.3903 7.7168 -4.6638 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.1300 8.2699 -6.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4729 7.2133 -7.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9393 6.8341 -6.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8025 8.0647 -7.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5423 8.6178 -8.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2688 7.6855 -7.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8566 7.3376 -4.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4231 5.6756 -2.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0377 0.0675 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2310 -0.1412 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1107 1.3758 -3.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0102 3.3278 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0371 3.5195 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2202 3.5463 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2921 1.8899 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9249 2.2386 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9005 3.6693 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9660 2.3384 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3916 4.0956 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7890 3.4463 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4732 1.9674 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1924 -0.2359 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9135 -0.6929 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4297 1.1798 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7050 5.7869 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4975 4.3206 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7284 6.9381 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0598 5.7573 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3015 3.7845 -4.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8245 4.1088 -4.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4459 3.0173 -3.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5218 5.1739 -6.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7836 4.1317 -5.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9109 7.3642 -4.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1489 8.4606 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7377 9.1362 -6.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0978 8.5368 -6.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2898 7.6027 -8.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8653 6.3470 -6.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1806 6.0903 -7.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1224 6.4447 -5.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5611 8.8085 -6.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7836 7.8740 -9.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1499 9.4841 -8.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5101 8.8848 -8.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4520 7.2961 -6.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8765 8.5517 -7.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5102 6.9417 -7.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0398 6.9482 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4642 8.2038 -4.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0980 6.5938 -5.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0189 5.0405 -3.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5555 5.3976 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7257 6.6930 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 74 1 0 0 0 0
+ 30 75 1 0 0 0 0
+ 30 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1CCCO1
+ OpenBabel08191913523D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ -0.2572 -0.1541 2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0226 1.2011 2.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9676 1.7824 1.5058 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9949 3.3132 1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1365 3.6159 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1175 2.4742 2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3299 1.3585 1.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6478 -0.2067 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8828 1.7702 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4405 1.2574 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6110 1.4353 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1299 3.7498 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0697 3.7092 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5621 4.5885 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8021 3.5953 3.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8336 2.7557 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6570 2.2210 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 9 1 0 0 0 0
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+ 3 7 1 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 5 15 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N
+ OpenBabel08191913523D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0263 -0.0474 -0.0840 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3963 -0.0474 -0.0840 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0094 -1.1082 -0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0682 1.1150 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1472 4.9080 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1925 2.4829 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5442 1.1503 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3575 -0.0982 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8459 -0.0452 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6234 -1.2246 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0131 -1.1309 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6479 0.1289 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9292 1.3330 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5217 1.2785 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6844 2.5358 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2220 3.6446 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0017 5.0650 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2081 2.3708 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1884 5.6822 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1481 -2.1832 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6046 -2.0224 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7170 0.1669 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4394 2.2736 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0191 5.1376 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4302 5.9098 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 23 30 1 0 0 0 0
+ 23 31 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C
+ OpenBabel08191913523D
+
+ 37 38 0 0 1 0 0 0 0 0999 V2000
+ 1.0421 0.0862 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3130 0.0862 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9926 1.2500 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3377 1.2578 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0412 0.1107 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3898 -1.1046 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6137 -2.4736 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7519 -2.7769 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7912 -2.7645 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7588 -3.2516 -0.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8495 -2.3964 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7104 -2.6436 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6876 -2.6413 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7848 -4.1541 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7437 1.6743 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8790 -2.1585 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1/N=N/c1ccc(c(c1N)C)N
+ OpenBabel08191913523D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl
+ OpenBabel08191913523D
+
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+ 27 55 1 0 0 0 0
+ 28 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+]
+ OpenBabel08191913523D
+
+ 70 72 0 0 0 0 0 0 0 0999 V2000
+ 0.9729 0.0702 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4663 -1.3448 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0010 -2.2376 2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5091 -3.1864 6.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1299 -2.4682 9.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9982 -2.1599 10.7111 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.8649 -1.3350 11.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 31 1 39 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 44 47 0 0 1 0 0 0 0 0999 V2000
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+ -1.6141 -0.6669 -6.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2896 -0.1587 -12.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8821 -3.1544 -6.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8543 -3.2509 -8.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9394 0.4555 -10.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 26 1 28 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)/N=N/c1ccccc1
+ OpenBabel08191913523D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 1.3440 -0.2250 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5090 1.2150 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3730 0.2230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8560 -1.0420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8131 0.4658 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6144 -0.5147 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0545 -0.2719 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9593 -1.0130 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2961 -0.9034 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7440 0.0550 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7986 0.7964 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4635 0.6536 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8953 2.1885 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5185 -1.8813 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8845 -2.2496 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6731 -1.6138 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9927 -1.6490 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7905 0.2414 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1029 1.4979 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7468 1.2941 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1
+ OpenBabel08191913523D
+
+ 40 45 0 0 1 0 0 0 0 0999 V2000
+ 1.6142 -0.8508 -1.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3559 -1.8848 -0.9800 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.5966 -1.5965 -0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6045 -2.5291 -2.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.0148 -1.5652 -3.4771 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1409 -0.1107 -3.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4612 0.3652 -1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5681 1.6955 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3542 2.5523 -2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0362 2.0776 -3.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9278 0.7414 -3.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6351 0.2452 -4.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5280 -1.0645 -5.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1770 -1.5303 -6.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8289 2.9406 -4.2366 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0340 -2.7772 -6.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2410 -3.6318 -6.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5579 -3.2501 -5.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6832 -1.9264 -4.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9820 -1.5277 -3.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0279 -2.2678 -3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7056 -4.1023 -4.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2302 -1.3832 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8087 -1.5123 -4.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0422 2.0617 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4367 3.5821 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2448 0.9067 -5.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5778 -3.1094 -7.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1528 -4.6362 -6.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8001 -5.1671 -4.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O
+ OpenBabel08191913523D
+
+ 46 45 0 0 1 0 0 0 0 0999 V2000
+ 1.0416 -0.0538 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5349 1.2771 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0416 2.4028 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -12.4874 4.3648 -6.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -12.6973 3.5921 -3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C
+ OpenBabel08191913523D
+
+ 38 40 0 0 0 0 0 0 0 0999 V2000
+ 1.0724 -0.0589 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0775 -3.5138 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1692 -4.3587 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1179 -4.0670 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2057 -2.7590 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2483 -1.8459 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0304 -5.0935 0.9901 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9315 -4.7747 1.8276 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8440 -5.8012 2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2012 -5.5605 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8700 -6.4979 3.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0563 -7.8834 3.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3074 -6.9546 2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4268 -9.0837 3.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2022 -10.0641 4.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5727 -11.2644 5.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2285 -8.7139 4.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6988 -4.7401 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8309 -6.2264 3.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2824 -7.1626 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3831 -9.2470 3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2459 -9.9007 4.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5289 -11.4277 4.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8098 -9.6654 4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4
+ OpenBabel08191913523D
+
+ 33 38 0 0 1 0 0 0 0 0999 V2000
+ -3.0720 1.8990 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7920 2.3680 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0030 1.3840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0030 0.0320 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3510 -0.4040 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3650 0.5410 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6240 -1.8480 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6060 -2.7290 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3170 -2.3410 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -3.8792 2.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3859 0.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)CNC(=O)[C@H](Br)C
+ OpenBabel08191913523D
+
+ 24 23 0 0 1 0 0 0 0 0999 V2000
+ 3.9015 -5.8207 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4423 -5.8563 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5172 -5.2274 1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1648 -3.8663 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1746 -3.1930 2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8891 -3.9041 1.9656 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3332 -4.5090 3.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7782 -5.1237 3.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0932 -4.3995 4.4963 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5667 -2.5258 4.8227 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3598 -5.2362 4.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9657 -6.3382 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5553 -3.2181 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3829 -3.9777 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4780 -4.7564 5.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8948 -5.1591 5.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9750 -4.8793 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCOC(=O)C(=C)C
+ OpenBabel08191913523D
+
+ 36 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0757 0.0252 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5690 1.4534 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0757 2.2693 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9510 1.6570 -2.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4577 3.0852 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9510 3.9011 -3.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4577 3.2888 -4.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8777 3.2888 -4.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5877 2.5886 -3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9522 1.9620 -2.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1077 2.5886 -3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7879 3.2594 -4.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8677 1.8392 -2.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7190 -0.4059 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7190 -0.5492 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5010 1.4534 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9257 1.8844 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7190 3.2747 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1457 2.2693 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9257 2.2313 -3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3077 1.2259 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3077 1.0826 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5277 3.0852 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1010 3.5163 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3077 4.9065 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1190 3.9011 -3.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1010 3.8632 -5.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1010 2.2834 -4.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8579 3.2594 -4.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2529 3.7870 -5.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6092 0.8015 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6092 2.2380 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9197 1.9505 -2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1/N=N/c1ccccc1)cccc2
+ OpenBabel08191913523D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
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+ 4.1508 -6.2455 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1467 -5.1379 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1043 0.0234 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9594 0.7134 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 30 1 0 0 0 0
+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C
+ OpenBabel08191913523D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0084 2.4580 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8442 -2.4744 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1151 -2.4732 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8512 -3.7456 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9110 -3.9061 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6248 -5.1049 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2494 -6.1306 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1731 -5.9422 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4469 -4.7594 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3029 -4.5745 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4966 6.2602 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1915 -3.1187 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4671 -5.2300 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7830 -7.0580 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8925 -6.7319 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4100 -4.3630 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5169 -3.7595 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1666 -5.4691 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H](COc1cccc2c1OC[C@H](C2)O)CNC(C)C
+ OpenBabel08191913523D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
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+ 0.5652 1.3682 -0.0866 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 1.9741 -0.0751 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9257 2.8200 4.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5048 0.7494 -4.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9219 1.1390 -5.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9219 -0.2513 -4.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1.Cl
+ OpenBabel08191913523D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 1.0455 -0.0673 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3105 -0.6764 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9476 -2.0029 3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3432 -2.2684 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6829 -1.5742 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6869 -3.3748 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9358 -3.8091 2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5875 -3.5964 3.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5837 -2.6835 4.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2730 -4.3210 4.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2430 -5.2004 4.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5843 -5.4105 3.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9518 -4.7352 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9522 -1.7439 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0266 -2.4579 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8388 -3.7347 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4714 -4.1012 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3105 -2.5108 5.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0289 -4.1775 5.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7587 -5.7457 5.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3552 -6.1129 2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2291 -4.9116 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4082 -0.0054 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 8 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)COc1ccc(cc1Cl)Cl.[Na+]
+ OpenBabel08191913523D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 1.0444 0.0766 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3344 -0.2925 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1856 -0.2925 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6589 -1.1976 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3159 -2.5734 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2770 -3.5323 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9554 -4.8540 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6586 -5.2336 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0219 -2.9603 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1716 -1.7202 -0.7077 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2877 -6.9264 -0.4115 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0327 0.0727 0.0603 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0444 0.0766 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5423 0.6923 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5423 -0.5952 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2865 -3.2390 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7093 -5.5961 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 14 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccccc1/N=N/c1c(O)ccc2c1cccc2
+ OpenBabel08191913523D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0546 0.0051 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5813 -0.3651 1.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9243 -1.6303 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0375 -2.3251 2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1753 -2.0687 1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8417 1.6387 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2411 2.4836 0.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6370 2.1281 -1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4718 1.3922 -2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3273 0.0366 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4733 -0.5143 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6311 -0.5565 -6.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7330 -1.1229 -5.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9792 -0.2600 -4.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0811 -0.8264 -3.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6980 0.9842 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6980 -0.6950 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1246 0.0051 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0847 -2.1207 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1371 -3.7026 4.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9805 -4.7480 3.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6172 -3.4351 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6873 2.0885 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5563 3.1666 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2209 1.8332 -3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7383 0.5055 -6.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6258 -2.1849 -4.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0864 0.8020 -4.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9739 -1.8884 -3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1[nH]cc(cc1N)c1ccncc1
+ OpenBabel08191913523D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0687 -0.0429 0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3396 -0.0429 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0633 1.1797 0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4356 1.1876 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0918 0.0672 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4338 -1.1487 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0182 -1.1893 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3080 -2.4739 -0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5744 0.0768 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0599 -0.5974 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4383 -0.8315 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2812 -0.2096 -1.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8167 0.7029 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4431 0.7175 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5900 2.0423 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9414 2.1158 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9975 -2.0414 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8350 -3.3456 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2882 -2.4937 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3811 -0.9229 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7952 -1.5219 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4960 1.3846 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1074 1.2341 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(O[P@@](=O)(F)C)C
+ OpenBabel08191913523D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9142 0.0468 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4075 0.5684 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8808 -0.2678 -2.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6108 -0.2678 -2.4014 P 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6108 0.4486 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6108 -1.9063 -2.4712 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4408 -0.2678 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1125 0.5684 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5575 -0.9505 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5575 0.6769 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9842 0.0468 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7642 1.5657 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 0.5124 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -1.2117 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7975 -0.1041 -3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4692 1.1985 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4692 0.9356 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4691 -0.4289 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 10 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 4 6 1 0 0 0 0
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+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CC(C)(C)C)(CC(C)(C)C)S
+ OpenBabel08191913523D
+
+ 39 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9006 0.0104 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3939 1.4128 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9005 1.8587 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3939 0.9022 -2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1261 0.9022 -2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9005 1.3481 -4.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9005 -0.5002 -2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1261 1.4128 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6328 0.9669 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1261 1.9234 2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1528 0.9669 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1261 -0.4356 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9972 2.5518 0.9779 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 -0.6630 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 -0.3035 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9706 0.0104 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 2.8459 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9705 1.8587 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 1.8894 -2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 0.2288 -3.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 0.5883 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9705 1.3481 -4.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 0.6748 -4.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 2.3353 -4.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9705 -0.5002 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 -0.8141 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 -1.1736 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 2.4000 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 0.7394 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 2.9106 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 1.6095 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0561 1.9234 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5094 0.2935 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5094 0.6530 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5094 1.9541 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 -1.1089 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0561 -0.4356 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 -0.7495 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5439 3.8066 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
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+ 2 8 1 0 0 0 0
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+ 4 6 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 5 19 1 0 0 0 0
+ 5 20 1 0 0 0 0
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+ 7 25 1 0 0 0 0
+ 7 26 1 0 0 0 0
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+ 8 9 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 31 1 0 0 0 0
+ 10 32 1 0 0 0 0
+ 11 33 1 0 0 0 0
+ 11 34 1 0 0 0 0
+ 11 35 1 0 0 0 0
+ 12 36 1 0 0 0 0
+ 12 37 1 0 0 0 0
+ 12 38 1 0 0 0 0
+ 13 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cl/C=C(\C(Cl)Cl)/Cl
+ OpenBabel08191913523D
+
+ 9 8 0 0 0 0 0 0 0 0999 V2000
+ 1.0323 -0.0473 0.0819 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8123 -0.0473 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4925 0.7507 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7325 1.6424 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1625 1.2056 3.5881 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1625 3.3438 1.6190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2725 0.7507 0.9486 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3473 -0.6751 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6805 1.5100 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 9 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
+ OpenBabel08191913523D
+
+ 31 33 0 0 0 0 0 0 0 0999 V2000
+ 3.6570 -0.4640 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3190 -0.2890 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8660 1.0380 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5120 1.2970 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0990 2.5890 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4280 0.2470 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0720 -1.0570 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4200 -1.3490 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7960 -2.1300 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1120 -1.8950 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6790 -0.6680 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8480 0.4790 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3030 1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0383 -3.0988 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8873 -3.3013 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7326 -4.3955 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7680 -5.3091 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9234 -5.1273 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0672 -4.0394 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9668 -6.0634 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6543 -6.3381 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2644 0.3298 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5671 1.8454 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7717 3.3288 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7640 -2.3618 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7408 -0.5637 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8826 -2.6064 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3716 -4.5382 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4143 -3.9125 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3775 -5.9682 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6951 -7.0086 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 23 1 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 19 29 1 0 0 0 0
+ 20 30 1 0 0 0 0
+ 21 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1
+ OpenBabel08191913523D
+
+ 33 36 0 0 1 0 0 0 0 0999 V2000
+ 1.0269 -0.0740 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5536 -0.9155 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0603 -0.4005 -2.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.0171 0.3364 -3.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3534 1.7034 -3.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.4868 1.9425 -2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2021 0.5912 -2.1008 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1240 0.5074 -3.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8064 2.5413 -2.7792 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6684 2.8094 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3979 3.8797 -2.1153 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0176 4.3052 -3.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0105 3.4845 -3.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4354 3.7196 -4.9645 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8045 4.7003 -5.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7776 5.5549 -5.3946 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4360 5.4058 -4.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3572 6.3877 -4.0833 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3104 7.1214 -5.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3503 6.6469 -5.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0269 -0.0740 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9103 -1.9120 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5164 -0.9155 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3765 -1.2511 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6509 1.9551 -4.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1472 2.2587 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1395 2.7208 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7594 0.4187 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6416 0.6635 -4.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7547 2.2586 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3124 4.8287 -6.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9333 7.9694 -5.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0893 7.0508 -6.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 22 1 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 24 1 6 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 25 1 6 0 0 0
+ 5 9 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 28 1 1 0 0 0
+ 8 29 1 0 0 0 0
+ 9 10 1 0 0 0 0
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+ 10 11 2 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 32 1 0 0 0 0
+ 20 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN1CCCC1
+ OpenBabel08191913523D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9761 0.0955 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2022 0.0955 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9122 0.8170 -1.0133 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6733 2.1826 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1098 2.0669 -2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4320 1.2481 -2.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1714 0.3024 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1902 2.9416 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6392 2.4481 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3760 1.6071 -3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2867 3.0319 -3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6761 0.7332 -3.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2651 1.8888 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0647 -0.7122 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9907 0.3259 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 8 1 0 0 0 0
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+ 6 7 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(O)c(cc1Cl)N
+ OpenBabel08191913523D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9833 -0.0547 0.0820 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3533 -0.0547 0.0820 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9663 -0.0450 -0.9798 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0883 -0.0663 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7000 -0.9421 2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2098 -0.7353 3.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6194 -1.3955 4.8091 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2224 0.0607 3.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8132 0.7049 2.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1310 0.7441 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6563 1.8568 0.2578 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7477 0.2849 5.2341 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0260 -1.7508 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8408 -2.0075 4.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7743 1.1645 2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3181 -0.1837 6.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5418 0.9090 5.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 10 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 13 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 12 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 17 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C
+ OpenBabel08191913523D
+
+ 43 46 0 0 1 0 0 0 0 0999 V2000
+ 0.9470 -0.0049 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2668 1.1319 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2532 1.1319 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7432 2.1156 0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4248 1.8403 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7283 2.9819 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2508 4.0422 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6183 3.5678 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1835 5.8295 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8180 6.2820 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3725 5.3939 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0200 5.6517 3.1433 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.9991 4.6915 3.5636 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.4305 3.2676 3.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5438 8.6662 4.8189 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7693 8.7549 6.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1074 8.8310 7.1358 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8347 8.2716 3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8413 8.0366 2.4789 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.8006 6.9306 2.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8709 9.4479 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4120 -0.8991 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0170 -0.0049 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8018 2.0260 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6099 1.3892 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6099 0.1585 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6743 0.8595 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5685 4.1728 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7667 6.5552 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8749 7.3326 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2712 5.6711 3.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9689 4.2407 3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5412 3.1155 4.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4367 2.2049 3.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9461 8.7744 3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4004 7.4650 3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8587 7.5115 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6206 7.5135 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4518 6.1887 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3217 9.4706 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8812 9.7499 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4192 10.1168 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 3 26 1 0 0 0 0
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+ 9 10 1 0 0 0 0
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+ 10 11 2 0 0 0 0
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+ 13 21 1 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
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+ 15 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 19 1 0 0 0 0
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+ 17 18 3 0 0 0 0
+ 19 20 1 0 0 0 0
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+ 20 38 1 6 0 0 0
+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+ 22 41 1 0 0 0 0
+ 22 42 1 0 0 0 0
+ 22 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F
+ OpenBabel08191913523D
+
+ 26 25 0 0 1 0 0 0 0 0999 V2000
+ -3.2336 -1.9944 2.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8196 -1.9366 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0900 -2.6602 3.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1787 -1.0094 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6854 -1.3858 -0.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1787 -0.3765 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1062 0.4351 -0.4113 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9628 -0.5004 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2178 -0.2986 -2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4737 0.6519 -1.1732 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7654 -0.9746 -3.0085 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6502 -1.9832 -1.6399 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9012 0.2097 0.7491 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4122 -1.3531 0.9889 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6306 1.5763 -1.5616 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6538 1.1111 0.5947 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6311 -1.0526 -2.1255 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1141 0.4421 -1.5926 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4654 -1.3858 -0.1021 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2420 -2.5983 -0.4219 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5312 0.2465 1.5402 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1447 -1.1217 1.3495 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6553 -2.6044 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 10 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C
+ OpenBabel08191913523D
+
+ 41 45 0 0 1 0 0 0 0 0999 V2000
+ 0.4284 -0.8940 -2.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5698 -1.1103 -0.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.3208 -3.8182 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2306 -2.7919 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8250 -1.3998 -0.5415 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.9930 -1.2562 0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5783 -3.0409 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0070 -4.3015 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0922 -5.3279 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7511 -5.0847 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2046 -6.1526 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2388 -7.4703 -1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7154 -7.7339 -2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4171 -6.8830 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7635 -7.1550 -3.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1599 -8.5067 -3.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5055 -9.2669 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3123 -8.8789 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5743 -9.6841 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1403 -1.3875 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4428 -0.7128 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0929 -0.8284 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2898 -2.2491 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.9205 -8.9239 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9617 -10.1439 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1548 -9.7099 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4210 -10.6821 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6276 -9.2272 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 40 1 0 0 0 0
+ 23 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O
+ OpenBabel08191913523D
+
+ 52 51 0 0 1 0 0 0 0 0999 V2000
+ -0.0157 0.2810 3.5163 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7959 -0.0897 2.3480 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2045 0.5430 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8747 2.1496 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6568 1.3330 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0994 0.5043 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8030 -1.6020 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4603 -2.3263 1.9944 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9934 -0.9600 1.8960 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.9239 2.8603 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0266 3.2033 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1499 4.0447 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4747 2.9854 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5926 -0.6553 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9259 -0.0126 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC
+ OpenBabel08191913523D
+
+ 41 42 0 0 0 0 0 0 0 0999 V2000
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+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1
+ OpenBabel08191913523D
+
+ 74 76 0 0 1 0 0 0 0 0999 V2000
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+ 30 74 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1
+ OpenBabel08191913523D
+
+ 33 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0011 -0.0841 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 7 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)O.N
+ OpenBabel08191913523D
+
+ 10 8 0 0 0 0 0 0 0 0999 V2000
+ 0.9423 0.0473 -0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2323 0.9714 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8677 1.7985 1.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1877 0.9714 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0409 -0.0779 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6877 1.6222 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7009 -0.0959 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7009 -0.9016 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 8 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1nsc2c1c(ccc2)[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0564 0.0450 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5830 1.3580 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 12 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=NN(CC(=O)COC(=O)C)C
+ OpenBabel08191913523D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0762 0.0026 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3023 0.0026 -0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3784 2.3488 -3.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9881 2.5218 -2.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4759 1.9662 -5.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4271 2.4955 -3.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5358 -1.1631 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2254 -0.2204 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7480 1.8202 -2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6144 3.5020 -3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9664 2.2944 -4.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8390 0.8021 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8390 -0.9371 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8390 -0.2138 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C
+ OpenBabel08191913523D
+
+ 39 38 0 0 1 0 0 0 0 0999 V2000
+ 10.3679 -3.5795 -17.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913523D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
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+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ 32 33 2 0 0 0 0
+ 32 57 1 0 0 0 0
+ 33 58 1 0 0 0 0
+ 34 59 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1=CC[C@H](CC1)C(O)(C)C
+ OpenBabel08191913523D
+
+ 29 29 0 0 1 0 0 0 0 0999 V2000
+ 2.5150 0.0040 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0070 0.0790 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2940 1.2240 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2200 1.2640 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8250 -0.0640 0.3440 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1260 -1.2600 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3560 -1.2470 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2939 -0.0986 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0474 -0.6842 1.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7859 1.3181 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4648 -0.9229 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8076 -0.4522 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8809 -0.5801 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9241 0.9912 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8261 2.1522 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5642 2.0427 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5270 1.4507 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7034 -0.1246 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5630 -2.1561 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2424 -1.2238 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8366 -1.8530 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4689 -1.6189 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7237 -1.6162 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2182 1.7594 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8203 1.2938 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6657 1.8983 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8971 -0.4816 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1185 -1.9201 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4991 -0.9471 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 28 1 0 0 0 0
+ 11 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)cnc1c2cccc1
+ OpenBabel08191913523D
+
+ 23 25 0 0 0 0 0 0 0 0999 V2000
+ -3.5350 -0.2850 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9050 -1.4990 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5360 -1.5650 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7430 -0.4020 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3930 0.8430 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8140 0.8680 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5880 2.0330 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7150 2.0150 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3890 0.7900 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7030 -0.4330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4690 -1.6160 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8370 -1.5610 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4990 -0.3390 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7830 0.8140 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6041 -0.2423 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4826 -2.3996 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0590 -2.5222 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3244 1.8084 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0818 2.9806 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9767 -2.5657 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4029 -2.4682 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5685 -0.3076 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2950 1.7531 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CO[C@@H]1OC1(C)C
+ OpenBabel08191913523D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ -0.7407 -0.5876 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0097 -0.7662 2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9239 0.3095 2.2345 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.2982 0.3885 2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2987 1.2258 3.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4303 2.7007 2.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0998 0.9545 4.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0764 -0.5560 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2872 0.3306 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4239 -1.4027 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5672 0.6830 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1805 2.8239 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4937 3.0656 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7094 3.2500 3.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0583 0.8109 4.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6405 0.0736 5.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4599 1.7870 5.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 6 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C
+ OpenBabel08191913523D
+
+ 60 60 0 0 1 0 0 0 0 0999 V2000
+ 1.0407 0.4462 2.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5674 0.9301 1.0356 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0740 0.0319 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0247 -0.5286 -0.8808 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5279 -1.3823 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3281 -2.5136 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6082 -1.9619 -2.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4351 -0.5543 -2.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0740 2.3463 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6007 2.8302 -0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9437 2.1532 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4828 2.9355 -2.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6714 2.2468 -3.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6962 0.9321 -3.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2127 0.2136 -2.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8834 0.8314 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4462 -0.0057 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3864 -1.2712 -0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0803 0.6707 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2156 0.2764 -5.1930 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7261 1.0877 -6.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1752 0.5208 -7.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7171 2.5546 -6.2133 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1976 3.2103 -5.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2947 4.0522 -4.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7364 2.1540 -4.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7072 1.2797 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5026 0.9301 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6335 -1.0842 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6894 -3.0964 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1278 -2.1056 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1716 -1.1656 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2060 -2.5833 -3.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2469 -2.5448 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8717 0.2420 -3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2348 -0.1463 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8373 -1.1757 -3.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7174 2.9785 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1440 2.3463 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7338 3.9671 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8030 2.8318 -4.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0890 -0.8451 -3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9230 1.2197 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7390 1.3399 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2004 -0.0713 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2219 -0.7415 -5.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0713 3.1175 -6.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6194 4.7957 -5.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9166 4.5294 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1204 3.4240 -4.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2525 3.5100 -5.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6466 4.5799 -4.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9641 1.5613 -4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5620 1.5258 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3582 2.6312 -3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 59 1 0 0 0 0
+ 27 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2
+ OpenBabel08191913523D
+
+ 31 32 0 0 1 0 0 0 0 0999 V2000
+ 4.1601 -4.3232 -3.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4505 -3.5854 -2.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3229 -3.4733 -4.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5334 -3.9747 -4.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0579 -4.6559 -2.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3268 -6.1321 -3.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4424 -7.0031 -2.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.3145 -7.7884 -3.0435 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.0110 -7.9587 -2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9201 -7.0954 -2.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3919 -6.1192 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5030 -4.8307 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5535 -8.5218 -2.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4953 -3.6531 -3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3885 -5.1489 -3.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2130 -2.6061 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9713 -4.1282 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7042 -3.5535 -3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1498 -3.9005 -5.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9678 -4.1841 -2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3331 -4.5792 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1041 -6.3327 -4.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3560 -6.3541 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5055 -6.3205 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8078 -7.7319 -3.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7125 -8.9860 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1610 -7.6532 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3300 -6.5581 -3.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1224 -7.7224 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7673 -6.8119 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1268 -4.1380 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 14 1 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 30 1 0 0 0 0
+ 12 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C([C@@H]1OC1)Cc1ccccc1
+ OpenBabel08191913523D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
+ 1.0555 -0.0830 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5489 -1.1099 0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.6475 -2.6093 0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7062 -1.8997 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5489 1.2961 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0555 2.3229 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8758 2.0093 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3263 3.1369 -2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7745 4.3353 -2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9205 4.5607 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5360 3.5372 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6989 -0.3311 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1255 -0.0830 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8647 -0.4966 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6680 -2.0490 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1700 -1.7451 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5211 1.2961 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9055 1.5441 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1444 1.0055 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1728 3.0098 -3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9846 5.0892 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5462 5.5484 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1886 3.7203 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 12 1 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C(=N\O)/CC
+ OpenBabel08191913523D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0160 0.0793 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5093 1.5105 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2471 1.9911 -0.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5781 1.2016 -2.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8765 2.3863 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3613 1.7479 2.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6593 -0.3794 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6593 -0.4695 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0860 0.0793 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1530 1.5669 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9405 2.4857 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4337 3.3530 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8042 0.7812 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6198 2.3645 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7027 1.6485 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 5 11 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 6 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3
+ OpenBabel08191913523D
+
+ 33 38 0 0 1 0 0 0 0 0999 V2000
+ -4.0980 1.2330 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6020 -0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7660 -1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3760 -0.9420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8680 0.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7520 1.4590 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4160 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1300 1.8690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4760 2.0730 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3930 0.9370 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8690 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4170 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1460 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4850 -2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9943 -4.2963 -0.5544 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.5600 -4.1023 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1953 -2.8849 0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7430 -1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0910 -1.2520 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 0.0390 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7810 1.1240 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7735 2.0628 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6608 -0.2183 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1671 -2.1330 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3754 2.4605 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5267 2.7137 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8636 3.0703 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8757 -3.0331 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0627 -5.1259 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6599 -1.9854 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7588 -2.0880 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6682 0.1832 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1906 2.1125 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 15 16 1 0 0 0 0
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+ 15 29 1 1 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 30 1 1 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 32 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 24 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9501 -0.0555 -0.0666 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3201 -0.0555 -0.0666 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9331 0.8182 0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0551 -1.1029 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5907 -1.4067 -2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2805 -2.2975 -2.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4982 -2.8780 -2.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9597 -2.5805 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1959 -1.6923 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1754 -3.1887 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8784 -4.0034 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4364 -4.3048 -2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2597 -3.7242 -3.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2024 -5.2127 -3.6623 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.8016 -5.4648 -4.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3642 -5.7772 -3.2056 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 8.1401 -4.5876 -1.0209 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 8.7896 -5.3259 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5903 -4.3070 0.2423 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.7035 -0.9418 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8922 -2.5635 -3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5147 -1.4765 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5381 -3.0004 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9227 -3.9288 -4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 14 15 2 0 0 0 0
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+ 17 18 2 0 0 0 0
+ 17 19 1 0 0 0 0
+M CHG 6 1 -1 2 1 14 1 16 -1 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C([C@@H]1OC1)NCc1ccccc1
+ OpenBabel08191913523D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9784 -0.0554 -0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2493 -0.0554 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0093 1.0308 -0.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9589 2.5184 -0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4829 2.0441 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9843 -1.1059 0.6387 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2493 -2.1564 1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6165 -3.5151 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7421 -4.5412 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2135 -5.8270 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1883 -6.0556 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9749 -4.9859 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6521 -3.7177 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7470 0.2573 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7241 2.2946 -2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4410 2.0668 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0043 -1.1059 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5078 -2.1258 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1973 -1.9950 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7961 -4.3765 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7478 -6.6730 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3537 -7.0258 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8545 -5.1385 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2406 -2.8858 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 3 14 1 6 0 0 0
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+ 12 13 1 0 0 0 0
+ 12 23 1 0 0 0 0
+ 13 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O
+ OpenBabel08191913523D
+
+ 57 57 0 0 1 0 0 0 0 0999 V2000
+ 0.9643 0.0668 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4576 0.0522 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9009 0.0865 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2610 0.2936 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5565 -0.5425 -0.9249 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.6934 -1.4247 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0675 0.4264 -1.9607 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.4745 0.3991 -1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3911 1.0219 -3.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8042 1.6893 -3.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2370 0.7851 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8987 0.3816 -2.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9892 2.6150 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3951 3.8214 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2993 4.6112 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1453 4.8601 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8621 4.7574 2.5428 N 0 3 2 0 0 0 0 0 0 0 0 0
+ 0.7777 4.2221 1.6040 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.1833 3.0394 2.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9860 2.4702 1.8718 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3805 1.1181 2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6450 1.0507 2.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0538 2.5776 3.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9695 3.7449 3.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5494 6.0086 3.0051 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.0491 -0.0103 -0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6076 0.9456 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6076 -0.8016 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0343 0.0668 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7161 -0.7570 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7129 0.9496 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8922 0.4786 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3326 -1.3382 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4281 -2.4290 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0305 -1.0633 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6987 -1.4037 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5585 -0.5773 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6039 0.2456 -4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2006 1.7214 -3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0031 2.4147 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0026 2.7538 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2080 1.9281 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5171 4.9484 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0879 5.3521 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8124 4.3170 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0384 4.9768 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7041 2.5639 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8615 2.1655 3.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2644 1.8568 3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7122 4.2156 4.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9166 3.0875 4.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7157 -0.8619 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0491 -0.0103 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7298 0.8538 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0631 0.0203 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 30 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 28 57 1 0 0 0 0
+M CHG 2 18 1 26 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O
+ OpenBabel08191913523D
+
+ 32 31 0 0 1 0 0 0 0 0999 V2000
+ -1.6293 1.7402 -0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0057 0.5884 -1.0825 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1627 -0.3328 -1.7586 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1612 0.0943 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9157 -0.7302 -2.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6679 1.5088 -2.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.1879 1.5088 -2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6945 1.9481 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6945 0.1078 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1779 1.9998 -0.7072 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6673 3.2011 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0909 3.6256 0.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0345 3.9356 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6140 -1.7136 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8891 -2.3810 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0517 -2.8217 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8470 -2.5120 0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3112 2.1470 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5445 2.1857 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3379 1.2711 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7645 1.9481 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3379 2.9343 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3379 -0.2015 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7645 0.1078 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3379 -0.5692 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4243 1.5069 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1428 4.2705 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5695 3.2748 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6496 4.7784 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5097 -1.7053 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8532 -2.2573 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0279 -2.9510 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C([C@@H]1OC1)C[C@@H]1OC1
+ OpenBabel08191913523D
+
+ 18 19 0 0 1 0 0 0 0 0999 V2000
+ 0.9670 -0.0871 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4603 -0.8142 -1.1986 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.4515 -1.4691 -2.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4603 -0.7930 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cc(ccc1/N=N/c1ccccc1)N(C)C
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCOC(=O)[C@@H](C(=O)C)Cl
+ OpenBabel08191913523D
+
+ 19 18 0 0 1 0 0 0 0 0999 V2000
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+ 9 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
+ OpenBabel08191913523D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2
+ OpenBabel08191913523D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
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+ 1.4655 -2.0652 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9549 -0.2820 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9999 -1.3716 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2750 1.1226 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5800 -1.0640 -3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4519 -1.5034 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5152 1.6020 -3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8345 3.9414 -3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6263 4.1423 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3685 2.0496 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7724 2.4094 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7577 3.6450 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4266 -1.2398 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6459 -2.9393 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7598 -2.3878 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7227 -0.1400 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C
+ OpenBabel08191913523D
+
+ 57 59 0 0 1 0 0 0 0 0999 V2000
+ 1.0933 -0.0281 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3833 -1.1815 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1367 -1.1815 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8615 -2.2683 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2390 -2.2573 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9258 -1.1645 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2411 -0.0742 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8675 -0.0858 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2517 0.9979 -1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9242 -0.0512 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4342 0.4538 -1.3312 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4109 -0.3978 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8345 0.0388 -3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7539 -1.7081 -1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1663 -1.9907 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4123 -3.3146 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8602 -3.5064 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0362 -2.4395 2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7613 -1.1623 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3172 -0.9373 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9464 0.0083 2.6126 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.3876 -0.5823 3.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6301 0.8180 2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1227 2.2115 3.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4525 2.4199 2.4285 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9759 1.0189 2.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.5196 -2.6682 3.4551 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7082 -1.5312 4.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4202 3.1160 3.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0933 -0.0281 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3379 -3.1216 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7755 -3.1021 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9956 -1.1580 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7806 0.7802 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7949 1.7608 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5676 -1.0486 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5676 0.5786 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9942 -0.0512 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2619 -4.1424 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0693 -4.4972 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0906 0.0578 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3056 -1.1155 3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6350 -1.2525 4.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5326 0.2053 4.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0927 0.3776 3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1456 0.8827 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4126 2.9866 2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2818 2.2183 4.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9315 0.8534 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7755 -1.0248 4.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4240 -0.8541 3.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0622 -1.8871 5.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6031 2.5311 4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0249 4.0692 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3371 3.2544 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 29 54 1 0 0 0 0
+ 30 55 1 0 0 0 0
+ 30 56 1 0 0 0 0
+ 30 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1
+ OpenBabel08191913523D
+
+ 30 35 0 0 1 0 0 0 0 0999 V2000
+ 0.9430 0.0819 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4530 1.2942 -0.6655 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0775 0.8161 -2.0148 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.0245 0.7530 -3.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0426 -0.2244 -4.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0628 -0.2431 -4.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0711 0.7043 -4.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0680 1.6842 -3.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0387 1.7014 -3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0369 2.7427 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2672 2.5507 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2786 3.5172 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0570 4.6514 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8267 4.8351 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8185 3.8801 -2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6271 4.0538 -3.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1624 2.7146 -3.8756 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.7580 4.6256 -4.4139 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9630 0.0819 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2483 1.6971 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5022 -0.1591 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2712 -0.9652 -4.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0714 -1.0006 -5.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8518 0.6776 -5.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6873 3.3903 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0640 5.3965 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4262 5.7151 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4511 4.7056 -3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9223 2.3702 -3.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9796 3.9913 -4.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 19 1 0 0 0 0
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+ 17 29 1 6 0 0 0
+ 18 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)ON.Cl
+ OpenBabel08191913523D
+
+ 14 12 0 0 0 0 0 0 0 0999 V2000
+ 0.9663 0.0847 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4763 -1.2960 -0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3688 -1.8704 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7924 -3.0641 0.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7118 -1.0916 2.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4995 -1.6269 3.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0946 -0.0110 -0.0306 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6097 0.5116 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6097 0.6629 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0363 0.0847 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7227 -1.8554 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0404 -2.4484 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6440 -0.9338 3.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4246 -0.0110 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 10 1 0 0 0 0
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+ 2 11 1 0 0 0 0
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+ 6 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=O)/N=N/C(=O)N
+ OpenBabel08191913523D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 0.9706 -0.0881 0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2356 1.1345 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0353 1.1345 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9706 2.3571 -0.6725 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3352 3.4142 -0.9792 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0702 4.6368 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3411 4.6368 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3352 5.8594 -1.6889 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4606 -0.9364 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9906 -0.0881 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6848 5.8594 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8452 6.7077 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 10 1 0 0 0 0
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+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 8 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O
+ OpenBabel08191913523D
+
+ 52 51 0 0 0 0 0 0 0 0999 V2000
+ 1.0794 -0.0224 0.0565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8594 -0.0224 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3661 -1.2844 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8761 -2.4633 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3661 -3.6838 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8594 -3.7268 2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3394 -3.7268 2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8494 -4.9057 1.3673 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0043 -5.8943 2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3484 -7.1732 1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4245 -7.5582 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7500 -8.8730 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0485 -9.8605 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0015 -9.5582 2.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3937 -8.2121 2.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4125 -7.8816 3.4349 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7554 -6.6042 3.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0120 -5.5680 2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4256 -4.1707 3.0061 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4972 -3.8935 3.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9129 -2.5470 4.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0095 -2.2472 4.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1738 -4.9080 4.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8327 -6.2163 4.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5427 -11.5611 1.5061 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0263 -0.0495 0.0828 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9942 0.0780 0.0623 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9413 -0.0601 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2161 0.0078 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2161 0.8357 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4361 -1.2844 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0094 -1.3146 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8561 -2.4633 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0094 -4.5420 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2161 -4.6152 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2161 -2.8686 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9828 -3.7570 3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9828 -2.8384 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0959 -5.0378 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9811 -6.8200 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5654 -9.1584 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5282 -10.3362 3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8863 -2.7438 4.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7925 -2.5817 5.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1762 -1.1903 4.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9953 -4.6470 5.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3850 -6.9600 4.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3563 -0.0495 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3242 0.0780 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6079 -0.1041 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9413 -0.0601 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 29 1 0 0 0 0
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+ 19 20 2 0 0 0 0
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+ 23 47 1 0 0 0 0
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+ 26 49 1 0 0 0 0
+ 27 50 1 0 0 0 0
+ 28 51 1 0 0 0 0
+ 28 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O
+ OpenBabel08191913523D
+
+106107 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N
+ OpenBabel08191913523D
+
+ 31 32 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C
+ OpenBabel08191913523D
+
+ 54 54 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C
+ OpenBabel08191913523D
+
+ 73 74 0 0 1 0 0 0 0 0999 V2000
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+ 37 73 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl
+ OpenBabel08191913523D
+
+ 29 29 0 0 1 0 0 0 0 0999 V2000
+ 6.5292 -0.2724 4.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4221 -0.7458 0.9541 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 2.2667 -0.2323 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9288 -2.1542 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10.0063 -0.3168 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0349 1.6919 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7725 3.2972 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](C(=O)Nc1ccccc1)Br
+ OpenBabel08191913523D
+
+ 22 22 0 0 1 0 0 0 0 0999 V2000
+ 0.9477 1.0870 -2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4410 1.1686 -0.8659 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9477 -0.0296 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9447 0.2765 0.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6020 -1.7914 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5287 -2.7076 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4161 -3.1854 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6252 -2.5968 -2.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7115 -1.6517 -3.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7349 -1.2278 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5190 1.1686 -0.8659 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3846 0.3504 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8299 2.0390 -2.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7977 2.0696 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0765 -2.1685 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5698 -3.0253 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9553 -4.0864 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4644 -2.8460 -3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7577 -1.2363 -4.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0754 -0.4363 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1COC(=C(C1=O)O)C
+ OpenBabel08191913523D
+
+ 18 18 0 0 1 0 0 0 0 0999 V2000
+ 1.0479 -0.0447 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4618 -3.3869 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2194 -2.2626 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6815 -1.1766 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3847 -0.1274 0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5547 -2.2226 -0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0235 -4.6093 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0479 -0.0447 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5899 -1.2173 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.9441 -3.0202 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8850 -4.9622 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3002 -4.3468 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2809 -5.3791 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1
+ OpenBabel08191913523D
+
+ 29 31 0 0 0 0 0 0 0 0999 V2000
+ 3.4042 0.3165 -1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6300 -0.0570 -0.0090 P 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.0592 -0.6361 -2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8060 -1.6982 -3.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4555 -3.0068 -2.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6167 -3.2288 -1.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9000 -0.0570 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1937 -2.8986 2.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1069 -2.9072 2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8167 -1.8538 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1440 -0.9539 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0495 -3.3195 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3183 0.3682 -2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6413 -1.5128 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0169 -3.8318 -3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9345 -1.7039 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7341 -3.6998 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6356 -3.7196 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8608 -1.7300 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6968 -0.2923 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1=C(CC)[C@@H](OC1=O)C
+ OpenBabel08191913523D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ 1.0212 -0.0160 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5478 0.4418 1.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8909 -0.2601 2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6215 -1.2979 2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3842 0.2300 3.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8279 0.6148 3.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9922 0.5032 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6827 1.3007 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9281 1.1767 5.3206 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.4354 1.0341 5.8149 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2135 0.4597 4.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3755 0.2405 5.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2886 2.6538 5.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6645 0.6325 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6645 -1.0095 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0912 -0.0160 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1442 -0.5241 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8778 0.8903 3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7972 0.9136 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5024 1.2221 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5308 2.3280 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6785 0.6930 5.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2573 2.7761 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2972 3.0384 6.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5648 3.1863 4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C
+ OpenBabel08191913523D
+
+ 57 61 0 0 0 0 0 0 0 0999 V2000
+ 2.1370 -0.0110 -0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7800 -0.0010 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1520 1.1880 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2340 1.1920 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9460 0.0020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2590 -1.1770 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8105 0.8844 -2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
+ OpenBabel08191913523D
+
+ 32 34 0 0 1 0 0 0 0 0999 V2000
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.3907 3.6426 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6496 1.4616 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6504 1.4680 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4728 0.1146 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9118 -0.5677 1.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8437 -0.5246 3.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4401 0.2592 4.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6401 1.6095 4.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2427 2.2125 2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4418 3.6070 2.7906 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8459 -0.3466 5.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.7225 1.1061 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0091 3.8215 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8611 4.0476 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6750 -1.5710 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1061 2.1904 4.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1534 4.0481 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2731 0.2065 6.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O
+ OpenBabel08191913523D
+
+ 48 51 0 0 1 0 0 0 0 0999 V2000
+ -2.3464 -0.8136 -2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2596 -0.6221 -2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6924 1.8846 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6240 2.2129 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0726 0.8485 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4563 -0.2539 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0077 1.1105 -0.9217 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -4.7944 1.5341 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3281 2.7100 -2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6830 3.6681 -3.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5324 3.5136 -5.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0024 2.3315 -5.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0358 0.1201 -5.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8806 -0.0352 -6.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1333 -1.4024 -8.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.5204 -0.0302 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4737 2.9006 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1056 4.5886 -3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7279 -0.6606 -4.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0880 -1.3566 -8.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5033 -0.6270 -8.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6832 -2.3543 -8.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1645 0.8206 -8.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1465 2.8896 -7.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7086 -0.5521 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cc(N)c(cc1/N=N/c1ccccc1C)C
+ OpenBabel08191913523D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0742 0.0083 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3392 -1.0111 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8087 -1.2655 2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7698 -2.9727 2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4235 -2.5274 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7620 -1.6344 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1974 -0.3579 -3.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5857 -0.1401 -3.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1016 -0.2541 -4.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2946 -0.2843 -5.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9103 -0.1924 -5.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3738 -0.3826 -4.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3121 -4.1685 3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4166 -2.8603 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2307 0.1083 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1588 -0.3162 -4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6883 -0.3794 -6.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2624 0.0202 -6.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4136 -1.4925 -4.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3265 -0.7325 -3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5705 -4.9394 3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5575 -3.8715 4.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1900 -4.5366 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[S@@](=O)CCSP(=O)(OC)OC
+ OpenBabel08191913523D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
+ 0.9925 0.0063 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4858 0.8269 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6825 2.2547 -0.9520 P 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5208 3.5935 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6358 -0.9988 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5842 0.8269 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0213 2.1976 -4.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1642 4.1012 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1642 4.0946 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5908 3.5935 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3
+ OpenBabel08191913523D
+
+ 33 38 0 0 1 0 0 0 0 0999 V2000
+ 1.5340 2.7550 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5840 1.8420 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3430 0.5000 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4870 -0.4760 0.1820 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1040 -1.8010 -0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8390 -2.2830 0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.7460 -1.4040 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0230 0.0340 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0500 0.9470 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2180 2.3190 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4200 0.4240 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5160 1.2880 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7960 0.7750 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9246 1.6678 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7145 3.0916 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8432 3.9844 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3482 -1.1266 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0050 -0.6070 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9370 -1.4750 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6260 -0.9740 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5260 -1.8620 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7451 3.8035 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5930 2.1979 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3846 0.0340 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4122 -3.2415 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5843 3.0248 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3627 2.3463 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9193 1.2733 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7199 3.4861 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3548 4.9229 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9099 -2.0369 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1066 -2.5307 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7039 -2.9168 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 10 2 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 23 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 24 1 1 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 21 2 0 0 0 0
+ 8 9 2 0 0 0 0
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+ 10 26 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 20 2 0 0 0 0
+ 12 13 2 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 28 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 30 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 32 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl
+ OpenBabel08191913523D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0719 0.0293 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3428 0.0293 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9857 -1.1472 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3630 -1.2321 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1710 -2.8181 -0.0560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1537 0.0102 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4243 -0.0143 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4116 1.2816 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0052 1.2417 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2924 2.4339 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8726 2.4145 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9709 3.6421 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3672 3.6721 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0822 2.5069 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5017 2.5421 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0309 -2.6495 -0.0644 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3608 3.2737 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4204 4.5597 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8796 4.6114 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0231 1.6888 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 16 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 19 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1CCC[C@H]2[C@@H](CC1)O2
+ OpenBabel08191913523D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
+ 1.2030 -1.2170 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0860 -0.1160 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3890 1.1320 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4580 1.6620 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9440 1.8400 0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6860 -0.4320 -0.6170 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.1390 -1.7600 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2620 -1.6870 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6270 0.5790 0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8309 -2.0444 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6263 -0.8757 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6597 -0.5195 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6662 0.1953 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0978 1.8729 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8126 0.8718 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4317 0.9770 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8214 2.6000 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0401 2.8937 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1173 -0.8714 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0523 -2.4297 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8198 -2.0908 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5606 -2.6438 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2626 -0.9967 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 10 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 5 9 1 0 0 0 0
+ 5 18 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 6 19 1 6 0 0 0
+ 7 8 1 0 0 0 0
+ 7 20 1 0 0 0 0
+ 7 21 1 0 0 0 0
+ 8 22 1 0 0 0 0
+ 8 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C
+ OpenBabel08191913523D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
+ 0.9069 0.0329 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4169 0.2093 1.3906 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4282 1.3640 1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1586 2.0547 2.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1932 2.9342 3.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1577 3.3634 2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3294 2.6814 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4334 1.7173 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0014 4.5127 2.8599 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9203 4.8969 2.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7640 6.0462 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1289 5.9451 2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8129 7.1819 2.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3277 8.2763 2.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9832 8.2876 3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2241 7.1548 2.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1870 9.4208 3.1768 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6282 9.3662 2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3711 10.3557 3.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2299 8.1263 2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6050 10.6199 3.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5503 0.8353 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5503 -0.8978 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9769 0.0329 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6633 -0.4696 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7496 1.9341 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1940 3.2752 4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1736 2.9017 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5466 1.2470 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6213 5.0161 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7913 7.2340 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5155 9.1917 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1884 7.1660 3.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7721 7.9593 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0587 7.2796 2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2826 8.2672 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1514 10.3551 4.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8647 11.0349 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3753 11.3427 3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 25 1 0 0 0 0
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+ 20 34 1 0 0 0 0
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+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+ 21 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1oc2c([nH]1)cccc2
+ OpenBabel08191913523D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ -3.0760 0.0120 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8690 0.0630 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0740 -1.0750 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2460 -0.6510 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2740 0.7370 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0450 1.1440 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4780 1.4370 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6450 0.6520 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5950 -0.7320 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3790 -1.4240 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3562 2.1154 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5130 2.5064 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5984 1.1378 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5100 -1.2864 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3354 -2.4931 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 10 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1/N=N/c1ccccc1)cccc2
+ OpenBabel08191913523D
+
+ 32 34 0 0 0 0 0 0 0 0999 V2000
+ 3.4330 -0.6400 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1190 -0.2260 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8600 1.1710 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5930 1.6520 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5140 0.7680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2780 -0.6380 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0640 -1.1370 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3243 -2.5836 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5199 -3.0138 0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7801 -4.4604 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7051 -4.9971 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0388 -6.3453 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3208 -7.1577 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3768 -6.5722 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0866 -5.2340 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4080 -1.5000 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6860 -0.9940 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9070 0.3970 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8470 1.2540 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6539 -1.6357 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1849 0.0492 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6812 1.8560 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4272 2.7090 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1288 -4.4426 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9351 -6.7335 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4699 -8.2172 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8564 -7.1645 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2947 -4.8115 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2616 -2.5595 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5210 -1.6631 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9056 0.7803 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0228 2.3094 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 17 30 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 31 1 0 0 0 0
+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO[P@](=O)(NC(=O)C)SC
+ OpenBabel08191913523D
+
+ 20 19 0 0 0 0 0 0 0 0999 V2000
+ 2.1455 -2.2029 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9255 -2.2036 1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1671 -1.0092 2.4503 P 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.6510 0.0867 1.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7287 -0.1641 2.5749 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7979 -0.7162 3.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9129 -0.1128 3.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5699 -2.0088 4.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8738 -2.5098 3.7706 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0305 -2.3566 5.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9563 -2.4184 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2950 -1.2414 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1046 -2.9483 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8817 0.7033 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7475 -1.8840 4.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3508 -2.7980 3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4510 -2.2543 4.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2294 -1.3917 5.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0237 -2.4736 5.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3871 -3.1139 6.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 11 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 3 4 2 1 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N
+ OpenBabel08191913523D
+
+ 42 44 0 0 1 0 0 0 0 0999 V2000
+ 1.8730 3.8458 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8732 3.1804 1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0804 1.7790 1.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.5753 1.3179 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6981 1.3160 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7177 1.7681 0.7047 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0905 2.7518 1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9734 1.5305 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1291 0.8820 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4421 3.7313 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0457 0.7976 -4.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1272 -0.8765 -4.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5010 0.2001 -4.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1094 1.9515 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7985 3.0667 5.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3445 4.7227 4.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)[nH]nc2
+ OpenBabel08191913523D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9393 0.0793 0.0053 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3093 0.0793 0.0053 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5.8978 3.5521 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2399 4.4663 1.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7217 1.3982 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8336 3.2870 3.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+]
+ OpenBabel08191913523D
+
+ 52 54 0 0 1 0 0 0 0 0999 V2000
+ 3.5894 7.5408 5.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 35 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=C1C=NC(=O)NC1=O
+ OpenBabel08191913523D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@]1(Cl)[C@@]1([C@@]2(Cl)[C@@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl
+ OpenBabel08191913523D
+
+ 22 26 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl
+ OpenBabel08191913523D
+
+ 62 62 0 0 0 0 0 0 0 0999 V2000
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+ 27 62 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCSCC[C@@H](C(=O)O)N
+ OpenBabel08191913523D
+
+ 29 28 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O
+ OpenBabel08191913523D
+
+ 76 81 0 0 0 0 0 0 0 0999 V2000
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+ 50 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O
+ OpenBabel08191913523D
+
+ 44 43 0 0 1 0 0 0 0 0999 V2000
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+ 20 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H](CN(C[C@H](O)C)CCN(C[C@H](O)C)C[C@H](O)C)O
+ OpenBabel08191913523D
+
+ 52 51 0 0 1 0 0 0 0 0999 V2000
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+ 19 51 1 0 0 0 0
+ 20 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN/N=N/CC
+ OpenBabel08191913523D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0475 -0.0498 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5409 1.2610 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0309 1.4097 -1.8846 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1081 1.5255 -2.9577 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1414 1.5006 -2.7268 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0966 1.6205 -3.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8813 2.9457 -4.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6909 -0.8643 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6909 -0.1581 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1175 -0.0498 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5291 1.2610 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8975 2.0755 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0337 1.4297 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9450 0.8161 -4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0952 1.5792 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8827 2.9869 -4.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5766 3.0330 -5.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0329 3.7500 -3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 53 56 0 0 0 0 0 0 0 0999 V2000
+ 1.0260 0.0782 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5527 -0.5119 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0699 0.3547 -3.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6914 1.2143 -4.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7083 -1.6281 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4526 -1.5730 2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.7105 2.5662 5.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0637 2.0871 5.0594 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.8562 2.3579 4.4716 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 0.6693 -0.4837 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6693 1.0847 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0960 0.0782 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1195 0.2697 -3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1883 0.7464 -5.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5094 -2.7816 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0619 -0.7784 3.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7094 1.6873 5.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8730 3.5110 3.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0309 0.6362 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7584 -3.3560 5.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.7180 -1.0155 6.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3938 1.2087 6.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7234 -0.1066 4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 31 1 33 -1 34 1 36 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8341 2.4847 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1901 3.5802 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9152 4.8589 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5182 5.8872 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1772 7.2976 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5579 6.2223 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9485 5.0004 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9252 8.5628 0.2847 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4806 9.6941 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1178 8.6968 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8327 5.7481 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6387 8.0164 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3416 6.3340 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3097 4.1553 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2573 9.9617 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2571 10.5299 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6039 9.4142 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8471 7.9705 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8469 8.5386 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5273 9.6789 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-]
+ OpenBabel08191913523D
+
+ 33 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9326 0.0103 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4593 -0.0839 -1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8023 0.9170 -2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1309 1.5798 -3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4385 2.4410 -4.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6827 2.8829 -4.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5398 2.2296 -3.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0789 1.2826 -2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1224 4.0162 -4.8996 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3283 4.4133 -4.8436 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.7680 5.5466 -5.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0076 5.4554 -6.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5172 6.6960 -6.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7905 7.7843 -6.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5483 7.7858 -6.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0338 6.6491 -5.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2185 3.7853 -4.0130 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.5760 -0.8257 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5760 0.9173 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0026 0.0103 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1866 1.4522 -3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1821 2.7562 -4.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5845 2.4590 -3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5321 4.5306 -6.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9685 8.6851 -6.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5537 9.7720 -8.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2258 10.4586 -6.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9845 10.7715 -8.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 33 1 0 0 0 0
+M CHG 2 10 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O(Cc1ccccc1)C[C@H]1OC1
+ OpenBabel08191913523D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 3.5457 1.9662 2.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4735 1.5888 3.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0213 1.5860 4.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7037 1.0014 5.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3139 0.8482 5.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6240 1.4950 5.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2326 2.1092 4.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0951 2.1855 3.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8092 1.0408 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9725 1.4429 0.3746 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.7647 2.8498 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9216 1.9841 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8864 0.6093 4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0285 2.2861 4.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4425 0.6936 6.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0010 0.1605 6.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6357 1.5361 5.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9709 2.5367 3.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3853 2.7330 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2221 0.0613 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7869 1.0389 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6158 0.4792 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9815 2.1086 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N
+ OpenBabel08191913523D
+
+ 31 31 0 0 1 0 0 0 0 0999 V2000
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+ 0.5001 0.7699 -1.0161 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0402 0.9156 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7410 -0.3138 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6288 1.1198 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2259 2.1809 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0807 3.1180 -1.5205 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 0.4610 3.8797 -2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3646 4.2891 -3.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9568 0.0627 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5478 -1.1521 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7950 -0.1343 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3737 -0.5202 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1393 1.9427 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6752 1.3271 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4863 0.2334 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1904 2.6274 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1408 1.9372 -2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4226 3.8383 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0679 1.9567 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6557 3.6167 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4211 2.5086 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O
+ OpenBabel08191913523D
+
+ 46 46 0 0 1 0 0 0 0 0999 V2000
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+ -0.2621 -14.7689 -7.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6362 -15.8549 -5.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8412 -15.8536 -3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1
+ OpenBabel08191913523D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
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+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.0196 0.2974 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O
+ OpenBabel08191913523D
+
+ 49 48 0 0 0 0 0 0 0 0999 V2000
+ 0.9796 -0.0158 0.0966 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0955 6.1089 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4831 10.4634 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)O.[K+].[K+]
+ OpenBabel08191913523D
+
+ 8 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0844 -0.0512 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3744 0.7904 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0099 1.5436 -1.6835 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0456 0.7904 -0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 5 1 6 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 18 15 0 0 1 0 0 0 0 0999 V2000
+ 0.9118 -0.0063 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2018 -0.4953 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3182 -0.4953 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8249 -1.3492 -0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3182 -0.7794 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2949 -1.3492 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6749 -0.8964 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4682 -2.3513 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4112 -0.3013 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6349 -1.9221 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6349 -0.3938 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 10 1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C
+ OpenBabel08191913523D
+
+ 63 67 0 0 1 0 0 0 0 0999 V2000
+ -0.2782 -3.6147 -4.9673 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1739 -2.1476 -8.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2223 -0.6688 -5.9783 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.1902 -2.8031 -6.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.3700 -2.4005 -7.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1680 0.1163 -3.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.3443 -3.2739 -8.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.7880 6.1235 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 36 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCC[C@H]1CO1
+ OpenBabel08191913523D
+
+ 17 17 0 0 1 0 0 0 0 0999 V2000
+ 2.1444 -2.7069 -5.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1882 -2.5382 -4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0842 -1.2185 -3.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2878 -0.6089 -3.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2416 -1.6553 -3.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.1305 -2.7185 -3.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1501 -3.1125 -2.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8232 -1.9106 -5.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2176 -3.6359 -5.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5094 -3.3345 -3.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2224 -1.3896 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8387 -0.5476 -3.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3610 0.3201 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4260 -0.4378 -4.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5983 -0.8960 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1830 -2.8332 -3.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9486 -3.0239 -4.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 6 16 1 0 0 0 0
+ 6 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2
+ OpenBabel08191913523D
+
+ 36 38 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8341 2.4847 0.0146 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.0602 2.4942 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1399 3.6657 0.0294 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9012 1.1160 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3708 1.1198 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0896 0.2876 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4071 -0.5330 1.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4984 0.2771 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1772 1.1187 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4991 1.9964 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0815 1.9939 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4197 2.8554 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1229 3.6797 -2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5207 3.6975 -2.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1941 2.8725 -1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9066 -1.1502 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0345 -0.3981 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2471 1.1156 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3503 2.8624 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5972 4.3190 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0592 4.3589 -3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2641 2.8837 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 8 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)Oc1ccccc1C(=O)O
+ OpenBabel08191913523D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0214 -0.0925 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5148 -0.4760 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2159 0.3312 2.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8578 -1.7361 1.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3845 -2.0943 3.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2261 -2.7438 4.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5517 -3.3746 5.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6876 -3.1045 5.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4473 -2.4009 4.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8886 -1.8649 3.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7354 -1.0016 2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9545 -0.7784 2.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1645 -0.4445 1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6648 0.8842 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6648 -0.7994 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0914 -0.0925 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2897 -2.7664 3.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0827 -4.1225 5.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0762 -3.4194 6.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4919 -2.2657 4.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7217 0.1234 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
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+ 13 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3
+ OpenBabel08191913523D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
+ 0.9774 0.0748 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4707 -1.1559 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3820 -0.8056 -1.7686 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.6165 -1.9481 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3057 -2.3286 -3.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7576 -2.5976 -2.2873 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9117 -1.4868 -1.2437 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.9553 -4.0405 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0111 -3.3649 -2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6208 0.0603 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6208 0.9556 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0474 0.0748 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3031 -2.4310 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4318 -2.2522 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2687 -3.2498 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9400 -0.0150 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4213 -2.3061 -3.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1488 -2.3435 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2280 -2.5127 -4.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1339 -1.8370 -4.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9639 -1.3688 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7424 -0.0961 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6256 -0.0895 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7945 -5.0925 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4992 -4.4886 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 10 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ONc1ccc(cc1)/N=N/c1ccccc1
+ OpenBabel08191913523D
+
+ 27 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0521 0.0741 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5954 0.8858 1.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5507 1.5880 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3406 1.6866 3.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1180 2.6878 3.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1948 3.2413 3.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3822 3.0503 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5816 2.1881 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1411 4.0210 4.1942 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1668 4.5389 3.6513 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1130 5.3185 4.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6715 6.4953 3.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8200 6.9109 4.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1522 6.4767 5.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5154 5.3482 6.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4703 4.8075 5.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0521 0.0741 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4074 1.0030 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6528 1.0624 3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8122 3.0194 4.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1635 3.5798 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7907 1.9984 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2708 7.0405 3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4642 7.6269 4.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8806 6.9809 6.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8355 4.8795 7.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9395 3.9670 6.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 18 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 26 1 0 0 0 0
+ 16 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCC(=O)NCc1ccccc1
+ OpenBabel08191913523D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9588 0.0648 -0.0640 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9188 0.0648 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4254 1.4872 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1561 2.0158 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0703 2.2514 -1.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2252 1.6400 -2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9585 2.4626 -2.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0527 3.8404 -2.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1850 4.5120 -2.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3673 3.9362 -2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3857 2.5698 -2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2172 1.8469 -2.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2754 -0.3295 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2754 -0.5422 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4103 3.2059 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7602 1.6120 -3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9667 0.6438 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9774 4.3506 -2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1613 5.5592 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2626 4.5083 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3235 2.0560 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2549 0.7783 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 13 1 0 0 0 0
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+ 11 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc(cc1)/N=N/c1ccccc1
+ OpenBabel08191913523D
+
+ 26 27 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2400 -1.2070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8370 -0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1400 1.2110 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2380 1.2040 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3070 0.0006 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9420 1.1014 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2900 1.1019 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0073 2.3071 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3903 2.3065 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0830 1.0978 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3846 -0.1124 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0066 -0.1040 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6786 -2.1342 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6731 2.1386 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7688 2.1327 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4787 3.2374 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9269 3.2321 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1530 1.0962 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9168 -1.0405 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4747 -1.0322 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+ -0.0180 1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2120 1.0940 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1850 -0.2720 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5005 1.8005 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.7589 3.3621 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4560 5.8952 0.4139 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.0321 2.8929 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2460 -0.4574 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3833 5.0974 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2393 6.6163 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6274 3.7776 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6184 2.4533 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C([C@@H]1OC1)Nc1ccccc1
+ OpenBabel08191913523D
+
+ 21 22 0 0 1 0 0 0 0 0999 V2000
+ 1.0617 0.0508 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3326 0.0508 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0926 -0.6648 -1.0447 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 2.8844 -2.1599 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0676 0.7429 1.1286 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3326 1.4349 2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9354 -0.0389 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0038 0.8580 4.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
+ OpenBabel08191913523D
+
+ 70 74 0 0 1 0 0 0 0 0999 V2000
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+ 33 70 1 1 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1[C@@H]2[C@H]1c1cscc1-c1c2csc1
+ OpenBabel08191913523D
+
+ 19 22 0 0 1 0 0 0 0 0999 V2000
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+ 3.2680 -0.5516 -2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6869 -0.1020 -3.5583 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@@H]1O[C@@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNCCCNC(=N)C[C@@H]2CC[C@H](CC2)Cl)[C@@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O
+ OpenBabel08191913523D
+
+207213 0 0 1 0 0 0 0 0999 V2000
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+> <Mutagenicity>
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+$$$$
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+ 21 22 2 0 0 0 0
+ 21 37 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 22 38 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O
+ OpenBabel08191913523D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
+ 0.9608 0.0661 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1869 0.0661 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8969 0.9726 0.8949 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6843 1.2821 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4702 2.2721 2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2238 2.6317 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8437 1.7765 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4817 1.9292 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4314 2.8783 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7939 3.6878 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2139 3.5910 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1516 3.4773 4.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.1133 2.3673 4.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4487 2.1015 5.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8859 1.6272 3.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9738 0.7961 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9098 2.9957 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.5123 4.2470 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2470 3.6817 3.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8896 4.2226 3.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2029 0.8970 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4392 3.3676 6.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 17 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl[C@@H]1[C@]2(Cl)C3C4C5[C@@]1(Cl)C([C@]2(Cl)C5C3C1C4O1)(Cl)Cl
+ OpenBabel08191913523D
+
+ 27 32 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCN(CCCCO)N=O
+ OpenBabel08191913523D
+
+ 30 29 0 0 0 0 0 0 0 0999 V2000
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+ -2.3752 -3.7185 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0647 -3.7216 3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1689 -3.0585 4.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0187 -1.7432 4.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2368 -0.9538 3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0866 -0.7790 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1908 -1.7359 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8803 -2.8793 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5557 -3.8597 3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3
+ OpenBabel08191913523D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN
+ OpenBabel08191913523D
+
+ 67 66 0 0 0 0 0 0 0 0999 V2000
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+ 27 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]([C@H]1CO1)CO
+ OpenBabel08191913523D
+
+ 15 15 0 0 1 0 0 0 0 0999 V2000
+ -0.4675 -1.0164 3.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8929 -0.9436 3.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.1243 -1.4305 1.8970 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.1802 -2.0528 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9132 -2.8365 1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0233 -0.4430 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c(CC[C@H]1CO1)ccc2
+ OpenBabel08191913523D
+
+ 29 31 0 0 1 0 0 0 0 0999 V2000
+ -4.3843 -8.0744 4.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1790 -9.2199 4.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6943 -4.1415 3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5450 -3.1860 2.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4686 -3.2134 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1149 -3.5219 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5820 -4.3618 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2246 -6.3600 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0346 -8.5576 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl
+ OpenBabel08191913523D
+
+ 46 48 0 0 1 0 0 0 0 0999 V2000
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+ 25 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N
+ OpenBabel08191913523D
+
+ 52 53 0 0 1 0 0 0 0 0999 V2000
+ 1.0709 0.0704 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7959 7.8232 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2266 8.2516 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2511 7.3912 -3.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6715 6.9102 -3.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)Cl)C.Cl
+ OpenBabel08191913523D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 0.9253 -0.0011 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3652 1.2746 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6544 -0.1448 -5.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2904 0.8392 -5.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1937 -0.9016 -5.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COCN(c1c(CC)cccc1CC)C(=O)CCl
+ OpenBabel08191913523D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ 0.9779 0.0683 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7065 5.2767 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1073 4.8590 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5340 3.8795 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 17 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1
+ OpenBabel08191913523D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
+ 1.0429 -0.0872 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5529 1.2848 0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0429 1.8010 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5363 0.9161 2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0429 -0.5025 2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3129 -0.7447 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1192 0.2945 1.5592 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.3564 0.1359 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8966 -1.2119 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1785 -1.4087 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6450 -2.6764 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8483 -3.7876 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5600 -3.6093 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0850 -2.3244 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7355 -2.0680 1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8881 -3.1247 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6326 -2.8640 2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2123 -1.5554 2.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2325 -3.9385 2.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5265 -3.6719 3.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3171 -4.4657 1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6862 -0.4629 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6863 -0.7101 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1129 -0.0872 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1129 1.8010 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6862 2.7997 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8929 1.2918 3.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5337 0.9161 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5844 0.8753 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9812 0.5189 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3764 0.6394 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7948 -0.5673 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6283 -2.8230 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2276 -4.7757 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9471 -4.4560 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7642 -1.3607 3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0868 -3.1021 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0305 -4.5958 3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 25 1 0 0 0 0
+ 3 26 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 27 1 0 0 0 0
+ 4 28 1 0 0 0 0
+ 5 6 1 0 0 0 0
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+ 7 29 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 30 1 0 0 0 0
+ 8 31 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 14 2 0 0 0 0
+ 10 11 2 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 20 37 1 0 0 0 0
+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C/C(=C/c1ccccc1)/C
+ OpenBabel08191913523D
+
+ 21 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0106 0.0480 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2815 0.0480 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0415 -0.0182 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4019 -0.0182 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1619 -0.0844 -2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2394 -0.9466 -2.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0355 -0.7144 -3.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6458 -0.0214 -4.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5347 0.7587 -4.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7791 0.6838 -3.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2815 -0.0844 -2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8165 0.0946 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9369 0.0284 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4507 -1.7182 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0218 -1.1290 -3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1714 -0.0681 -5.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2494 1.4374 -5.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8741 1.2495 -3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6664 -0.9598 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6664 0.7853 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9768 -0.1253 -3.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 10 18 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(O)cc(c1)O.O.O
+ OpenBabel08191913523D
+
+ 21 19 0 0 0 0 0 0 0 0999 V2000
+ -2.7350 0.2230 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3940 0.1190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8040 -1.1260 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5810 -1.2460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1750 -2.4570 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3700 -0.1060 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7880 1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6210 1.3030 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6210 2.1840 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9526 -0.0873 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9585 -0.0474 0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1675 1.1245 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4146 -2.0044 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1727 -2.5245 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4364 -0.1930 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0684 2.2734 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2481 3.1119 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6193 -0.7412 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9526 -0.0873 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6252 0.7195 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9585 -0.0474 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 2 0 0 0 0
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+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 11 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OO[C@@H]1C=C2C[C@@H](O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]([C@@]1(C)CC2)[C@@H](CCCC(C)C)C)C
+ OpenBabel08191913523D
+
+ 76 79 0 0 1 0 0 0 0 0999 V2000
+ 1.0779 -0.0286 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6379 -0.7779 0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7821 -0.7779 0.9378 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.2632 -1.9223 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8099 -1.8116 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3514 -3.0318 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8359 -3.1695 -3.2417 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.4602 -4.2570 -3.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0479 -1.8890 -3.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4195 -0.6932 -3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9513 -0.4887 -1.8314 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1120 0.6082 -1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.2732 0.5638 0.4071 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.5049 1.7103 1.0358 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.4559 1.8045 2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0211 3.2458 2.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0166 3.9816 1.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9308 3.1164 0.5667 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.4034 3.4241 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6293 3.1465 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3618 2.0277 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9188 7.1974 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7630 8.0262 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2281 4.9686 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4438 -0.1044 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0779 -0.0286 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1712 -0.9026 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1605 -2.9063 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4143 -2.9221 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0652 -3.9034 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7868 -3.3767 -3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4455 -4.0944 -3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5772 -1.9819 -4.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0993 -1.7181 -4.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3707 -0.8901 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6258 0.1907 -3.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0923 0.3779 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3066 0.6697 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4631 1.4301 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3944 1.5663 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2543 1.1114 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6864 3.7215 3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9593 3.2591 3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4116 4.9707 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6295 3.2109 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5945 4.4577 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0169 2.8189 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9408 4.0898 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9805 2.0312 -2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4121 2.2254 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8294 3.1749 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2928 4.9511 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3118 6.0990 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0728 8.0040 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5724 6.5464 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3175 8.9910 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8137 0.0217 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5580 0.8113 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9952 -0.8797 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 57 1 6 0 0 0
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+ 30 74 1 0 0 0 0
+ 30 75 1 0 0 0 0
+ 30 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3CCO4)cc(c1c2=O)OC)O
+ OpenBabel08191913523D
+
+ 42 46 0 0 1 0 0 0 0 0999 V2000
+ 1.0568 -0.0816 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5835 0.3989 -1.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9266 1.7068 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0859 2.4704 -2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1007 3.8708 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3814 7.9306 -3.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9365 8.8182 -5.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 6.6022 6.9822 -6.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5582 8.2648 -8.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1890 7.8749 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6683 7.7708 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9120 6.8506 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 41 1 0 0 0 0
+ 26 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@H]([C@@H]1O)O)O
+ OpenBabel08191913523D
+
+ 58 61 0 0 1 0 0 0 0 0999 V2000
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+ -1.8125 2.7610 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1291 4.8808 -2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2935 5.9193 -3.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6850 2.6929 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4300 5.1370 -3.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9458 4.4152 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4189 2.8953 -4.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3001 2.0439 -3.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3671 3.5795 -5.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8457 2.7736 -4.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1574 5.8391 -4.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4620 3.1756 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6553 0.8083 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8919 -1.1425 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7474 2.4094 -4.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc(cc1)c1ccccc1OC[C@H]1CO1
+ OpenBabel08191913523D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
+ -1.9716 -2.7333 -2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9583 -1.5840 -3.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8480 -0.3896 -2.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0947 -0.2924 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1633 -1.4673 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1454 -2.6767 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2917 1.0533 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2289 3.2039 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4834 3.5715 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5283 2.6819 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4731 1.4140 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5321 0.4808 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4696 -0.8313 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4768 -1.9291 0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.5415 -2.6759 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4573 -3.4578 0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8392 -3.6846 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0253 -1.5983 -4.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5436 0.4966 -3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2318 -1.4445 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2728 -3.5812 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1162 1.5478 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8024 3.9597 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6195 4.5147 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8135 2.9775 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2404 -0.7774 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7523 -1.4344 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6113 -2.6890 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5303 -2.6329 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+BrCCSC[C@@H](C(=O)OC)NC(=O)C
+ OpenBabel08191913523D
+
+ 28 27 0 0 1 0 0 0 0 0999 V2000
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+ 3.0155 -0.0477 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8679 -3.0351 -0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6029 -4.3066 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8738 -4.3066 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8429 -5.6214 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3721 0.4993 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.5921 -1.4790 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7521 -1.2505 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6215 -0.6437 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6215 -2.1983 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0482 -1.6512 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3779 -2.1529 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2277 -5.6348 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2277 -5.7212 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5382 -6.4337 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2
+ OpenBabel08191913523D
+
+ 39 44 0 0 1 0 0 0 0 0999 V2000
+ 0.9422 -0.0683 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4355 -1.4432 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8145 -3.8092 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2775 -4.0257 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0088 -2.9071 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6333 -1.6160 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5923 -1.2194 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9798 -1.9909 -3.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1487 -3.1424 -2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4401 -4.4579 -2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6363 -5.4948 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9434 -6.8895 -2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4054 -7.9653 -1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7036 -9.2545 -2.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5359 -9.4792 -3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0678 -8.4014 -4.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7652 -7.1111 -3.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3131 -5.9486 -4.5801 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.6259 -4.7753 -3.6568 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.3045 -5.5226 -5.5611 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6223 -5.2568 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5855 0.1692 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3545 -1.3382 -3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7591 -2.3762 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7612 -7.7905 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2972 -10.0823 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7669 -10.4803 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7109 -8.5760 -5.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2100 -6.2524 -5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4599 -5.0284 -3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4558 -5.2360 -5.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0540 -6.0849 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1)N(C)C
+ OpenBabel08191913523D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2687 0.0138 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0068 -1.2574 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0003 1.2887 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)Oc1ccc(cc1)c1ccccc1
+ OpenBabel08191913523D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl
+ OpenBabel08191913523D
+
+ 57 58 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br
+ OpenBabel08191913523D
+
+ 26 25 0 0 1 0 0 0 0 0999 V2000
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+ 14 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Nc1ccc2c(c1)cccc2
+ OpenBabel08191913523D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
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+ 12 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3[N@@]4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
+ OpenBabel08191913523D
+
+134142 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1cc2ccc3c4c2c(c1)ccc4ccc3
+ OpenBabel08191913523D
+
+ 26 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCC(=O)O.Cl
+ OpenBabel08191913523D
+
+ 12 10 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(/N=N/c2ccccc2)ccc1N
+ OpenBabel08191913523D
+
+ 30 31 0 0 0 0 0 0 0 0999 V2000
+ 0.9610 -0.0717 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C=CCOc1ccccc1OC[C@@H](CNC(C)C)O
+ OpenBabel08191913523D
+
+ 42 42 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C(=N\O)/C(=O)C
+ OpenBabel08191913523D
+
+ 14 13 0 0 0 0 0 0 0 0999 V2000
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+ -0.2063 -1.7643 1.2012 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5373 -0.7788 2.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9173 -2.5772 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6479 -2.3063 -1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4106 -3.9947 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7001 0.5611 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7001 0.3041 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1267 -0.0663 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1122 -0.9920 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7673 -4.3651 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6594 -3.9947 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7673 -4.6221 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 9 1 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1
+ OpenBabel08191913523D
+
+ 26 29 0 0 1 0 0 0 0 0999 V2000
+ -2.8390 -1.5560 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5340 -0.4710 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8550 0.6130 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4610 0.6160 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4990 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7240 -0.5160 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3950 -1.6300 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7740 -1.6450 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5000 -0.5570 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8500 0.5550 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4650 0.5890 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8080 1.7210 -0.9320 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.7070 1.7690 0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.0940 2.5890 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4590 -1.5750 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3785 -2.3868 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6040 -0.4751 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3959 1.4480 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8401 -2.4738 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2854 -2.5013 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5693 -0.5785 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4166 1.3920 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1694 1.8329 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0651 1.9131 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7685 3.1570 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9338 -2.4169 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 24 1 1 0 0 0
+ 14 25 1 0 0 0 0
+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2
+ OpenBabel08191913523D
+
+ 55 61 0 0 1 0 0 0 0 0999 V2000
+ 0.9534 0.0141 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4801 1.2921 0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8231 1.8093 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2193 2.2889 2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0941 2.6855 3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4047 2.6534 4.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4392 2.1535 3.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1158 1.7367 2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1405 1.2191 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4740 1.1353 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4872 3.1690 5.4320 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1126 3.5036 5.9092 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.8187 3.1293 4.7735 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.6526 1.8809 5.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1118 2.2620 4.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1261 3.7537 5.0036 N 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.8517 4.1455 4.3522 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.5572 5.5936 4.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1005 5.6743 6.1355 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.8816 4.9224 8.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0565 4.8722 6.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5967 -0.2069 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2205 2.3475 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8263 1.7724 5.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3611 1.9758 3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8747 4.1243 3.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7917 5.9693 4.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4414 6.1813 4.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0648 6.6749 6.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7838 5.4737 5.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2956 6.3207 7.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1729 5.3229 6.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7295 4.1637 8.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6309 6.6340 8.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8168 5.7398 9.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5827 4.4417 8.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0203 3.0735 6.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0750 4.5181 6.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 28 29 1 0 0 0 0
+ 29 54 1 0 0 0 0
+ 29 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl
+ OpenBabel08191913523D
+
+ 51 51 0 0 0 0 0 0 0 0999 V2000
+ 0.9836 -0.0871 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5102 1.0080 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3436 2.0097 2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7738 1.8904 4.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8782 0.6503 4.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5634 -0.4859 4.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1616 -0.3814 2.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1341 3.1341 5.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3397 3.1727 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6316 4.5539 7.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7268 4.7215 9.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5803 6.0631 9.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7042 7.1161 8.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6707 6.8764 7.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6798 5.5926 6.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9351 0.0730 -0.0212 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9836 -0.0871 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8669 1.9231 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5598 1.0080 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0054 3.2637 6.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4218 2.7021 7.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8958 3.9101 9.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3534 6.2365 10.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8243 8.1036 9.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6370 7.7005 6.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7261 5.4284 5.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2651 0.0730 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O
+ OpenBabel08191913523D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
+ -3.9500 0.7080 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 0.3480 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2690 -0.9990 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9340 -1.3180 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5530 -2.6140 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0550 -0.3050 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3740 1.0270 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7090 1.3740 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8930 1.7990 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7250 3.0956 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6919 5.0914 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8415 4.9771 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9395 3.9282 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6214 6.0794 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9428 -0.0004 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.6612 0.0057 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0112 -1.7690 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2428 -3.3377 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0142 2.3993 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3449 1.0113 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6896 2.3788 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2599 4.2425 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2828 3.8531 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3340 5.8910 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6916 6.7682 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6094 0.2568 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9428 -0.0004 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6704 0.7326 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0037 0.0742 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 1.0452 -0.0889 -0.0078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8252 -0.0889 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3319 -0.2070 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4029 -1.4567 -2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1420 -1.4775 -3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4387 -0.4076 -3.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2825 0.8009 -3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6881 0.8894 -2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7575 2.0229 -3.9952 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0919 4.3731 -4.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8914 5.3241 -3.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0761 6.4982 -4.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8475 6.5883 -5.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1092 5.5821 -6.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7778 4.4627 -5.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3592 7.7099 -6.3451 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1491 8.7707 -5.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0810 7.7707 -7.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1819 0.8234 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1818 -0.9180 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.3295 5.1836 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4253 7.3740 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7849 5.6678 -7.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2620 3.6558 -5.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1195 8.8139 -6.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4881 6.9046 -8.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0232 7.8016 -7.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5293 8.6502 -8.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]([C@@H](CCl)Br)Br
+ OpenBabel08191913523D
+
+ 14 13 0 0 1 0 0 0 0 0999 V2000
+ 0.9572 1.6828 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4505 1.2995 -0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9572 -0.0880 -0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.2334 0.6897 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0020 1.7167 1.6923 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5284 -1.2134 1.5257 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5095 1.2995 -0.3791 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2825 1.2504 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0962 -0.7053 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 4 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O
+ OpenBabel08191913523D
+
+ 58 59 0 0 1 0 0 0 0 0999 V2000
+ 1.0370 0.0061 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5470 -1.0933 0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9230 -1.0933 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4297 -1.2806 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5374 -2.4761 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9968 -2.1970 -2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1351 -0.8509 -2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7948 -0.2578 -1.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5979 -0.1085 -3.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6828 -1.3294 -4.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2797 -1.8935 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6224 -1.5877 -4.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6924 -2.4588 -3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7201 -3.8243 -5.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -10.2131 -7.6335 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8972 -5.2070 -2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0541 -10.1311 -4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4246 -3.4042 -3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C
+ OpenBabel08191913523D
+
+ 43 46 0 0 1 0 0 0 0 0999 V2000
+ -1.1008 -2.3220 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6311 -6.0269 3.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1741 -7.1701 4.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3170 -7.7868 5.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4574 -2.9309 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4574 -1.0333 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4574 -2.4265 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1314 -7.5489 4.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7856 -9.7553 5.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5310 -8.8839 6.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5056 -9.4481 5.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)N[C@H](C(=O)O)CSCCCl
+ OpenBabel08191913523D
+
+ 25 24 0 0 1 0 0 0 0 0999 V2000
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+ -1.6469 2.6608 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5386 2.2512 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6292 3.3624 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C
+ OpenBabel08191913523D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
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+ 12 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)/C=C/C1=C(C)CCCC1(C)C
+ OpenBabel08191913523D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 0.9592 0.0572 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4525 -1.2047 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(cc1C)S(=O)(=O)O.[Na+]
+ OpenBabel08191913523D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 1.8540 1.5000 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.9224 -2.0831 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5478 -1.0714 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 13 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl
+ OpenBabel08191913523D
+
+ 44 44 0 0 1 0 0 0 0 0999 V2000
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+ 20 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5
+ OpenBabel08191913523D
+
+ 38 43 0 0 1 0 0 0 0 0999 V2000
+ -4.4130 -1.0220 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7230 -0.3730 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C
+ OpenBabel08191913523D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
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+ -1.7591 4.4773 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1139 4.6998 3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)CC(=O)C
+ OpenBabel08191913523D
+
+ 15 14 0 0 0 0 0 0 0 0999 V2000
+ 1.0053 -0.0975 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1376 -2.5401 1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6486 -1.0238 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0753 -0.0975 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9298 -0.9916 2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4230 -0.6751 3.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6667 -2.3288 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4824 -1.8877 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3114 -3.5564 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 13 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[CH-]1N=c2c(=C([N+]1=O)N)ncn2C
+ OpenBabel08191913523D
+
+ 19 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9364 -0.0467 -0.0614 C 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.3089 0.4409 -3.3231 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2904 0.5527 -4.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9482 0.4743 -3.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4017 0.2978 -2.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4464 0.1440 -1.4342 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -0.7591 0.1749 -1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8469 0.2608 -2.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7007 0.6211 -4.8674 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8778 0.8136 -5.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3833 0.7599 -5.4335 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6266 0.9077 -6.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0064 -0.0467 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1869 0.1285 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5098 0.3675 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1650 0.9750 -6.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2144 0.0190 -6.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1800 1.7440 -5.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3903 1.0678 -7.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 6 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C(\C=O)/Cl
+ OpenBabel08191913523D
+
+ 11 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9265 0.0654 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4199 0.7185 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3623 1.8295 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7295 2.4177 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4601 3.4555 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9556 2.5943 2.7184 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5699 0.6132 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5699 -0.9421 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9965 0.0654 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6784 0.3045 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3728 1.9579 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 11 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl
+ OpenBabel08191913523D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0310 0.0434 -0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2960 0.0673 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0197 0.0673 1.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0310 0.0911 2.4611 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5010 0.0911 2.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1364 0.1117 3.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2610 0.0665 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3396 -0.7786 0.9769 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0066 -0.8052 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3962 -1.9046 -0.3356 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6655 -0.0347 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5967 0.8351 -1.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8792 0.8932 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7396 1.8104 0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4327 -0.1047 -2.4376 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5210 0.0269 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5297 0.0507 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5210 0.1077 3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4685 2.4133 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2198 1.8440 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2229 -0.7448 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1748 0.4869 -3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3750 -0.0639 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1
+ OpenBabel08191913523D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+ -1.2230 -0.3320 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1870 1.1560 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2490 -0.9710 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1903 1.3458 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+]
+ OpenBabel08191913523D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ -1.1236 0.8945 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4802 1.2418 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4802 1.5412 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 20 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl
+ OpenBabel08191913523D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
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+ 14 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C
+ OpenBabel08191913523D
+
+ 32 31 0 0 0 0 0 0 0 0999 V2000
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+ 0.2864 0.2593 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C[C@@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br
+ OpenBabel08191913523D
+
+ 50 52 0 0 1 0 0 0 0 0999 V2000
+ 0.9191 -0.0562 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2389 -1.0118 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2811 -1.0118 0.6719 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.2980 0.0569 1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1783 -0.4144 2.9260 N 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.6163 -1.7189 3.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6003 -2.7873 2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1502 -2.1956 1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.5870 -1.7187 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6030 -0.6502 2.4216 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.7672 -0.2083 3.2931 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -5.2873 -1.3841 4.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5558 -1.8282 3.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9944 -2.9519 4.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2627 -3.6150 5.4869 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9920 -3.1660 5.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1159 -1.6621 5.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3594 -2.3551 6.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0177 -1.9563 6.4268 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2227 -2.6667 7.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8870 -3.4513 6.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1796 -3.8546 6.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3438 0.8229 4.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9330 0.0656 -0.0348 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3841 0.6954 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9891 -0.0562 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7739 -1.7634 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6966 -0.9376 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9410 0.9054 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9094 0.4167 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4645 -1.8584 4.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6621 -1.8239 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5280 -3.6986 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0047 -3.2472 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1382 -2.9430 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5839 -2.1063 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5809 -1.7626 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1242 0.1010 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5467 0.1608 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2011 -1.3368 3.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9943 -3.2927 4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6950 -0.8223 4.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6825 -2.6203 8.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1379 -3.6886 7.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7515 -2.2267 7.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2829 -3.9744 7.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5789 -4.6916 7.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6153 0.4779 4.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4430 0.0656 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 24 49 1 0 0 0 0
+ 25 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C
+ OpenBabel08191913523D
+
+ 38 42 0 0 1 0 0 0 0 0999 V2000
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+ -0.0227 1.6766 1.7858 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7107 0.9745 3.2185 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8393 0.4749 2.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7305 -0.1359 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6465 0.2173 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6574 1.2489 -0.5912 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -2.4892 -0.3795 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4207 -1.3101 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5833 -1.7260 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7198 -1.1349 1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8424 -1.5181 2.9687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7994 -2.4713 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9517 -2.8865 4.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8955 -3.8125 4.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7234 -4.3709 4.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6278 -4.0175 2.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6682 -3.0611 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5413 -2.6756 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4410 -3.2860 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4899 2.9742 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8705 0.4046 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5978 2.5482 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1305 -0.2824 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3152 1.5895 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3328 1.9917 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3975 -0.0906 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0389 -1.7330 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2086 -1.0867 3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3279 -2.4748 5.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0065 -4.1213 5.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4533 -5.0972 4.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2758 -4.4612 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0437 -3.0719 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4893 -4.3458 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4234 -2.8702 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O
+ OpenBabel08191913523D
+
+ 70 74 0 0 0 0 0 0 0 0999 V2000
+ -2.4230 -0.9750 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -0.3450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4657 1.8585 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8356 2.0137 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8399 1.6283 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.5363 4.1452 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.9602 4.6956 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.2953 5.1634 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -12.2256 6.1942 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -14.1028 7.1952 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -16.3361 8.8045 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O
+ OpenBabel08191913523D
+
+ 38 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9487 0.0728 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4754 -1.2380 -0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 37 1 0 0 0 0
+ 19 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl
+ OpenBabel08191913523D
+
+ 33 32 0 0 0 0 0 0 0 0999 V2000
+ 2.3040 0.0010 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9560 -0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1430 -1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 32 1 0 0 0 0
+ 17 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N
+ OpenBabel08191913523D
+
+ 22 21 0 0 1 0 0 0 0 0999 V2000
+ -0.8895 -1.7715 0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C
+ OpenBabel08191913523D
+
+ 52 55 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1
+ OpenBabel08191913523D
+
+ 31 31 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl
+ OpenBabel08191913523D
+
+ 52 52 0 0 0 0 0 0 0 0999 V2000
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+ 24 49 1 0 0 0 0
+ 24 50 1 0 0 0 0
+ 25 51 1 0 0 0 0
+ 26 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C
+ OpenBabel08191913523D
+
+ 29 29 0 0 1 0 0 0 0 0999 V2000
+ 0.7091 -0.4556 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6018 -0.6828 1.2100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0592 -0.6775 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7441 0.3032 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0435 0.0340 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7141 -0.9657 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9274 -1.2228 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5041 -0.4091 -1.1690 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1459 -1.7692 1.2782 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7534 -1.6978 1.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0369 -0.9152 2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4079 0.3928 2.9984 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.8892 1.4542 2.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7751 0.6576 4.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2938 -0.3063 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1094 0.4117 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0744 -1.3069 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2736 1.2370 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4819 0.6515 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9776 0.3748 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4447 -0.6084 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7319 -2.4019 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4168 -1.7870 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8310 -1.0595 3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6561 0.3275 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8426 1.2725 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3322 1.5784 4.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4124 -0.1422 5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8391 0.7229 4.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 27 1 0 0 0 0
+ 14 28 1 0 0 0 0
+ 14 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O
+ OpenBabel08191913523D
+
+ 42 44 0 0 1 0 0 0 0 0999 V2000
+ -0.1315 1.0337 -2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1893 1.6980 -1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0374 2.3531 -0.6346 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.2944 2.8713 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7303 3.9917 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8751 5.2374 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4322 4.7934 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0719 3.4936 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3350 3.3973 -0.7886 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8617 4.7080 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7720 5.5940 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0205 6.9654 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3259 7.4133 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3995 6.5046 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1836 5.1417 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3420 4.1595 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1686 4.2724 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5308 1.3085 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5523 -0.0709 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1101 -0.2916 -1.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3649 0.2913 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0523 0.5716 -3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9070 1.7707 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.7521 4.2058 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6339 3.7476 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1433 5.6591 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0306 5.9858 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8748 2.5361 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2084 7.6618 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5225 8.4621 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4019 6.8735 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9567 4.3843 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9610 3.1637 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5497 5.2681 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9841 3.5809 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5540 4.0475 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0774 1.2847 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4814 1.5959 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0960 -1.1991 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 19 20 2 0 0 0 0
+ 19 21 1 0 0 0 0
+ 21 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](CO)Cl
+ OpenBabel08191913523D
+
+ 12 11 0 0 1 0 0 0 0 0999 V2000
+ 1.0314 -1.3175 2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5248 -1.2029 0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0314 0.0915 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3787 -0.3544 0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2552 -1.2029 0.6401 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3957 -0.7482 2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0311 -0.9411 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0178 -2.3442 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8814 -2.0334 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7707 0.3241 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9221 0.9661 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6223 -0.5717 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 10 1 0 0 0 0
+ 3 11 1 0 0 0 0
+ 4 12 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C
+ OpenBabel08191913523D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 1.8640 1.4950 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 0.7440 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 0.6740 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -1.3590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5560 -0.6570 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7720 -1.3500 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1002 -1.4524 0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2141 -0.8411 0.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4703 -1.6035 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5901 -2.6625 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7867 -3.3698 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8847 -3.0234 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7092 -1.9459 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5105 -1.2414 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.7816 -1.5285 -1.4646 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2131 -3.7217 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 1.2283 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4583 1.2442 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6687 2.5470 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7102 2.4353 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8163 1.1966 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7771 -2.3687 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6528 -0.8362 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7838 -2.9413 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8665 -4.2252 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3971 -0.4106 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6831 -0.7086 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6613 -2.0445 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.9648 -3.0219 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.4660 -4.1279 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1541 -4.5121 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
+ OpenBabel08191913523D
+
+ 73 76 0 0 1 0 0 0 0 0999 V2000
+ 0.9384 -0.0676 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4317 0.7396 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9384 2.1686 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1125 3.1319 1.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5274 8.6580 1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6050 8.4279 -0.7750 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.2443 9.0250 -2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4583 6.9080 -0.8808 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 0.7204 4.7453 0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.0189 3.9982 1.9250 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6356 4.4123 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1427 5.0457 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3278 3.7624 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9632 2.6649 1.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0878 5.0751 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.9933 5.0968 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4244 3.6160 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2708 4.7935 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6641 3.3543 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 31 1 0 0 0 0
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+ 36 71 1 0 0 0 0
+ 36 72 1 0 0 0 0
+ 36 73 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C
+ OpenBabel08191913523D
+
+ 37 40 0 0 1 0 0 0 0 0999 V2000
+ 0.9394 -0.0559 -0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4661 -0.9776 -1.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.3012 0.8660 -2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7531 -0.2989 -1.6536 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 4.3387 3.3641 -5.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6361 5.3111 -6.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3634 5.2278 -6.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0151 4.1976 -5.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7383 4.1103 -4.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7745 4.1870 -3.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9394 -0.0559 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2612 -1.9102 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9960 -2.2434 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1282 -1.0877 -3.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0523 1.9990 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4609 1.4429 -4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1098 2.6747 -5.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6061 4.5029 -6.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8926 6.1003 -7.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6285 5.9409 -6.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 4.8485 -5.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3069 5.0884 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0538 4.2929 -4.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6471 3.9959 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C
+ OpenBabel08191913523D
+
+ 33 34 0 0 1 0 0 0 0 0999 V2000
+ -2.4018 1.1095 -2.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7907 0.4819 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5124 -0.7575 -1.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2840 1.2637 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2360 1.2637 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9154 0.4013 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9815 1.1349 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8874 2.0905 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2232 2.8242 1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5134 5.2064 2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0028 5.9601 3.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0059 5.5756 4.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6603 4.2543 4.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2123 3.4244 3.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7907 0.6145 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6132 0.5763 -3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6407 2.2711 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4405 -0.1257 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8170 -0.5616 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0515 1.1447 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3445 2.8289 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1171 5.6322 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4560 6.9076 3.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4961 6.2612 5.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0502 3.8608 5.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8748 2.4121 3.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4340 1.1648 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8607 0.6145 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4340 -0.3929 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 33 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl
+ OpenBabel08191913523D
+
+ 57 59 0 0 1 0 0 0 0 0999 V2000
+ 3.9100 3.1356 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6669 3.3759 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1708 4.3366 1.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.4427 5.4962 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1134 6.7080 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3250 7.8015 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2004 7.6912 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3776 6.4524 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2738 5.3586 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2511 3.6315 2.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7089 2.7246 -0.7678 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9276 2.3725 -3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8070 -0.7713 -2.8628 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6398 -0.4298 -3.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5253 -1.7651 -4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0582 -0.0531 0.0616 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0037 4.7100 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1351 6.8082 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6636 8.7864 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2350 8.5264 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3513 6.3329 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1649 4.3871 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7112 2.9175 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2861 1.0401 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1480 0.3889 -5.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4395 -1.2804 -4.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8486 -2.5993 -4.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3882 -0.0531 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 33 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O1C[C@@H]1Cc1ccccc1
+ OpenBabel08191913523D
+
+ 20 21 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7790 -0.4170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5528 -0.8310 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2193 -2.2786 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6715 -2.5990 2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6840 -3.9837 3.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8451 -4.9363 2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3253 -4.5457 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4645 -3.2147 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4932 -0.9269 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2758 -0.7919 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6002 -0.7422 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2949 -0.2117 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2748 -1.8657 3.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5539 -4.2798 4.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6125 -5.9587 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5965 -5.2873 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7733 -2.9298 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[n+]1c2ccccc2c(c2c1cccc2)N.Cl
+ OpenBabel08191913523D
+
+ 31 32 0 0 0 0 0 0 0 0999 V2000
+ 0.9510 -0.0868 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4610 0.0691 1.3693 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.3733 1.2888 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1881 2.7897 3.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1024 1.4826 3.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4568 0.3725 4.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3458 -0.8917 3.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1105 -3.3974 2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5657 -3.2714 3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6844 -2.0581 4.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9319 0.5296 5.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5943 0.7245 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5943 -1.0117 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0210 -0.0868 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0772 2.3138 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9024 4.5315 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1215 4.8340 3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5409 2.9475 4.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5809 -2.4180 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0305 -4.3720 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8254 -4.1515 4.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0336 -1.9864 5.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1866 -0.2919 5.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0069 1.4602 5.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2572 -0.0557 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 31 1 0 0 0 0
+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1
+ OpenBabel08191913523D
+
+ 41 44 0 0 1 0 0 0 0 0999 V2000
+ 1.0952 0.0305 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5885 1.0951 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0952 0.7965 -2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5885 -0.5666 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9315 -0.5666 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4215 0.4629 -3.7299 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9114 1.6153 -2.9767 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.2589 0.8571 -4.6027 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 2.0619 1.2786 -3.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9968 2.1224 -3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6578 3.4262 -2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3850 3.9047 -3.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4274 3.0770 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9273 3.5800 -4.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0612 2.8425 -3.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3278 3.3323 -3.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4760 4.5367 -4.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3618 5.2632 -4.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0936 4.7928 -4.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7386 -0.9290 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7386 0.2407 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1652 0.0305 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4815 1.0951 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9452 2.0547 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7385 1.5459 -3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1652 0.7965 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9452 -0.7768 -3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9452 -1.3160 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2881 -1.5262 -3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2881 -0.3564 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4237 1.7397 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1611 0.4945 -5.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3282 0.2735 -4.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9902 1.7690 -3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3907 4.0675 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1348 4.9118 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1924 2.7760 -3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4558 4.9106 -4.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4854 6.1939 -5.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2372 5.3590 -4.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 18 39 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
+ OpenBabel08191913523D
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
+ 0.9917 0.0618 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4850 -1.0712 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9917 -0.8778 2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1077 -0.7382 3.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3867 -0.7757 2.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2165 0.1485 3.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5912 -0.1788 3.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1108 -1.0478 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2316 -1.8878 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8748 -1.7122 2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6143 -0.5448 4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0362 -1.2656 5.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3791 -0.7959 6.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4063 -0.0082 7.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9771 0.6225 6.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6029 0.3120 4.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8919 0.1739 8.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9994 1.0302 8.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2080 0.5207 8.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9026 0.5024 6.6009 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0715 0.0097 5.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7561 -0.3840 6.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4861 -0.8403 2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9982 -1.5559 3.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3314 -1.2167 3.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1615 -0.5738 3.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6021 0.0559 2.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2760 -0.1221 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6350 0.9955 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6350 -0.0744 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0617 0.0618 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5850 -1.0712 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8417 -2.0050 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8511 1.0300 4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2560 0.3118 4.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1633 -1.0920 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6055 -2.6936 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2053 -2.3358 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6111 -2.1018 5.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2367 -1.1000 7.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7260 1.3686 6.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1126 0.7648 4.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7609 2.0208 8.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2216 1.0435 9.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0425 1.1659 8.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4464 -0.4700 8.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3100 -0.9810 6.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8492 -0.0036 4.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9060 0.6549 6.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9946 -1.3746 6.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9054 -0.0253 6.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5339 -0.3973 5.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4365 -2.2979 4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6920 -1.5009 4.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2152 -0.5471 3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2058 0.6966 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8762 0.3220 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
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+ 23 24 1 0 0 0 0
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+ 27 56 1 0 0 0 0
+ 28 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=CC[C@H](CC1)C(=C)C
+ OpenBabel08191913523D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9652 0.0279 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2361 0.0279 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9961 0.1276 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0238 0.9632 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8439 1.1439 2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6007 -0.0177 3.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1324 -0.3245 3.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5220 -0.7329 2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1443 0.4051 4.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1395 -0.3125 5.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5761 1.6297 5.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7711 -0.0423 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2809 1.5231 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5480 2.0596 2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8819 1.1701 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0993 -0.8933 3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0226 -1.1330 4.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6291 0.5462 4.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8266 -1.7382 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4574 -0.6523 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5221 -0.0149 6.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5395 -1.1746 4.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7212 2.4917 4.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5299 1.4878 5.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0771 1.7719 6.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 8 19 1 0 0 0 0
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+ 10 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N
+ OpenBabel08191913523D
+
+ 37 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0117 0.0683 0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4517 -1.0033 -1.0943 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9529 -0.5787 -2.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9529 -2.3869 -0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0519 -1.0033 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0943 -0.0086 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4364 1.0848 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9734 1.1209 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6510 2.2462 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9416 3.4012 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5234 3.3750 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1816 2.1948 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2130 4.4607 1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5668 5.5609 1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8970 5.5864 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5860 4.5128 1.4646 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5880 6.8232 2.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9818 6.8821 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6148 8.0468 2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8763 9.1634 2.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5012 9.1288 2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8347 7.9566 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6280 7.9140 2.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3087 6.7674 2.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3881 9.1109 2.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0117 0.0683 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1143 -0.0086 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5223 0.2474 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7210 2.2510 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2507 2.1556 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5582 6.0240 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6839 8.0903 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3813 10.0608 3.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9415 9.9963 3.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3787 6.7594 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8958 9.9610 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4079 9.0914 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 26 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 2 0 0 0 0
+ 2 5 2 0 0 0 0
+ 6 7 2 0 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 31 1 0 0 0 0
+ 19 20 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 33 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 34 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 24 35 1 0 0 0 0
+ 25 36 1 0 0 0 0
+ 25 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@]1(CO1)C=C
+ OpenBabel08191913523D
+
+ 14 14 0 0 1 0 0 0 0 0999 V2000
+ -0.4481 0.1913 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5716 -0.8693 -1.0773 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5170 -1.7775 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5440 -2.3829 -0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0783 0.0608 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3298 0.0667 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3231 -0.3260 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5147 0.3605 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3731 1.1302 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7232 -1.9358 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5668 -1.7656 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9045 0.7334 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5674 0.7438 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4964 -0.6058 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 1 0 0 0
+ 2 1 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 3 11 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 6 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=NCc1ccccc1
+ OpenBabel08191913523D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9485 -0.0584 0.0628 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2194 -0.0584 0.0628 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.4903 -0.0584 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2253 -1.1357 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8581 -2.4714 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5666 -2.5496 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6733 -3.8552 1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6845 -4.9614 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9100 -4.8114 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9496 -3.5639 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9668 -1.1450 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2773 -0.9702 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2861 -1.6998 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7502 -3.9530 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5258 -5.9234 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0577 -5.6779 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0552 -3.4719 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 4 12 1 0 0 0 0
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+ 5 10 2 0 0 0 0
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+ 7 14 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 10 17 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C
+ OpenBabel08191913523D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
+ 1.0806 -0.0277 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5739 -0.8741 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0421 -0.3695 2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2820 -1.2931 3.4879 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6837 -1.2895 3.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1765 -2.7187 3.1522 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.5716 -2.7654 2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8440 -2.3701 1.1992 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.3505 -3.1556 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7829 -2.9142 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3188 -4.6533 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7240 0.9752 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7240 -0.4348 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1506 -0.0277 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1498 0.6799 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2258 -0.9556 4.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2684 -0.5311 3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0457 -3.2309 4.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2152 -3.6172 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2667 -2.0408 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2326 -2.5456 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8895 -3.2024 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4482 -3.4944 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0193 -1.8760 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6892 -5.0057 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9216 -5.1534 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7018 -4.8551 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
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+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOP(=O)(OCC)OCC
+ OpenBabel08191913523D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
+ 0.9284 0.0515 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4217 1.4369 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8950 1.7873 -1.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6250 1.7873 -1.7059 P 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6250 3.0036 -0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2862 3.3363 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5697 3.8627 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3550 1.7873 -1.7059 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8283 1.3639 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3217 2.3147 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5717 -0.6596 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5717 -0.2125 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9984 0.0515 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6483 1.4369 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7784 2.1481 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 2.4643 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2862 4.0886 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5697 3.1104 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4391 4.1134 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0741 4.7347 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4717 0.3756 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8983 1.3639 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2517 2.3147 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6783 1.9957 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6783 3.3030 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl
+ OpenBabel08191913523D
+
+ 22 22 0 0 1 0 0 0 0 0999 V2000
+ 0.9015 -2.2439 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3948 -1.4252 -0.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9015 0.0028 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0521 -0.3865 -0.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7240 1.3227 0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0252 -1.4252 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7352 -0.9024 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8802 -1.5772 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6452 -0.9912 2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1023 -1.7521 2.9595 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2484 0.2136 2.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1097 0.8652 2.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3725 0.2945 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0338 1.1222 0.9660 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2121 0.9591 4.2382 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4215 -1.8267 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9600 -2.2615 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5475 -3.2413 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7515 -1.8540 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5043 1.9458 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1641 -2.5142 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8044 1.7853 3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 16 1 0 0 0 0
+ 1 17 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 19 1 6 0 0 0
+ 2 3 1 0 0 0 0
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+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 22 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1
+ OpenBabel08191913523D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
+ 0.9278 -0.0027 0.0692 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.1987 -0.0027 0.0692 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.4696 -0.0027 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2046 1.0423 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2819 3.3717 -1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.2048 0.7863 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8371 1.5031 -3.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.1076 3.8781 -3.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1450 6.6315 -3.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7965 7.6978 -2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.3217 8.5264 -5.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7138 7.4177 -5.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1704 6.4590 -4.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6310 5.2730 -5.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0678 4.2781 -4.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0588 9.4750 -5.9152 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8236 10.8873 -5.1953 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5257 10.8904 -3.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.3708 3.1533 -5.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9373 2.5377 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.6233 5.2672 -5.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8991 1.1701 -4.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 49 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O
+ OpenBabel08191913523D
+
+ 35 36 0 0 1 0 0 0 0 0999 V2000
+ 1.4570 1.5270 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3930 0.6850 0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.3790 -0.6960 -0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.3480 -1.6030 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0720 -1.1610 -0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.8300 0.0600 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9990 1.1920 -0.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.0355 1.6731 -1.4446 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2534 2.0977 -2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3115 2.2710 -3.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2141 2.3127 -4.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2702 2.4651 -5.4399 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5997 -1.9059 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8371 -1.5390 -2.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9787 0.1648 -2.7341 P 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1841 0.1030 -3.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6100 -0.0535 -3.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1203 1.8686 -2.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3871 2.4032 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5816 0.6578 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6533 -0.6554 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2018 -1.7332 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1466 -1.8333 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3063 2.0171 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1171 2.2833 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2588 2.3688 -3.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4100 2.4979 -5.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8840 2.4492 -3.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5122 -2.9597 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6270 -1.6543 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8471 -1.0241 -3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8571 2.2341 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 23 1 1 0 0 0
+ 3 4 1 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 17 18 1 0 0 0 0
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+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 20 34 1 0 0 0 0
+ 21 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C
+ OpenBabel08191913523D
+
+ 38 40 0 0 1 0 0 0 0 0999 V2000
+ 0.9507 0.0735 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2216 0.0735 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9816 0.7367 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5939 1.9543 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2117 2.6204 -2.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.2093 2.5981 -1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9739 3.8188 -3.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8778 4.0070 -4.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6912 2.9354 -4.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3073 2.0607 -3.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.7985 0.7398 -2.8241 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.0737 0.0576 -1.6812 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.1607 -0.7617 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2296 0.9461 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1057 5.2288 -4.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2080 5.0778 -4.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7566 -0.3933 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7620 2.4246 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0349 2.0952 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5516 4.7986 -3.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1837 3.5257 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4147 3.2237 -4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1761 1.9935 -4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8574 -0.4945 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7977 -0.2734 -5.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3865 -0.7689 -4.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7206 1.6421 -3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2252 1.3301 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7502 0.0115 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2646 5.8657 -4.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0079 5.7572 -4.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1158 4.9316 -6.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6282 5.2281 -5.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2168 4.6865 -5.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1738 6.0112 -4.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 18 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3
+ OpenBabel08191913523D
+
+ 48 50 0 0 1 0 0 0 0 0999 V2000
+ 1.0576 -0.0456 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5509 0.5724 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8076 0.5753 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1640 0.3419 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4512 -0.7860 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3101 -1.8141 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0362 -0.2043 -2.1666 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.3314 -0.5626 -2.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2254 0.1063 -3.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9210 0.7966 -4.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3380 0.2094 -2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0746 2.4320 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8475 4.5510 -0.0317 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.2574 3.6309 0.9387 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9074 2.9706 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2963 1.8610 1.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5608 1.8245 1.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1266 3.5528 2.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0343 4.7886 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7009 0.5251 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7009 -1.0514 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1276 -0.0456 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8094 0.1324 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5535 0.9731 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0532 0.3043 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9307 -1.4091 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7269 -2.0368 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6770 -0.3776 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3444 -0.8059 -4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0922 0.7189 -3.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0322 1.6491 -3.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3163 3.1427 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5937 4.2851 -3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1299 5.7904 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9551 4.8562 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1048 5.2044 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6260 3.0576 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7604 3.4785 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4856 2.6961 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7137 5.4408 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0967 4.3809 3.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 42 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 19 20 1 0 0 0 0
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+ 20 21 1 0 0 0 0
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+ 20 44 1 6 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 24 25 1 0 0 0 0
+ 24 45 1 0 0 0 0
+ 24 46 1 0 0 0 0
+ 25 47 1 0 0 0 0
+ 25 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C
+ OpenBabel08191913523D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ 1.0932 0.0214 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5865 0.5246 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1442 1.5630 1.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9295 -0.1656 2.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4562 0.3045 3.8174 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2694 1.6575 3.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3642 2.2572 2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8387 2.2968 4.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1450 1.2539 5.7854 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.4811 0.0826 4.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.5081 -1.1647 5.6911 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5351 -0.5013 7.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2482 -1.1071 7.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2104 1.3076 6.8534 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.8347 2.0020 8.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6937 1.5858 8.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0089 0.5918 8.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2915 2.3290 10.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7365 0.6623 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7365 -0.9738 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1632 0.0214 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4576 -0.2057 4.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3112 1.2400 6.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4096 -0.0068 4.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0835 1.8262 6.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0894 2.2812 10.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0867 3.3519 9.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5847 1.8772 10.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 20 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 16 18 1 0 0 0 0
+ 18 26 1 0 0 0 0
+ 18 27 1 0 0 0 0
+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2
+ OpenBabel08191913523D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9819 -0.0019 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4752 1.3807 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2555 1.5308 -1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8303 2.5440 0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6467 2.3762 1.4997 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0852 1.1796 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9591 0.9999 3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5326 1.6750 4.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2307 1.6250 5.3720 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.8471 2.2490 6.4166 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.3928 0.8625 5.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8656 0.2494 4.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6328 -0.1656 2.0065 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.0619 -0.4792 4.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7146 -0.5933 5.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2290 0.0067 6.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0883 0.7482 6.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6252 -0.7184 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6252 -0.2586 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0519 -0.0019 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4903 3.4718 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8267 0.3327 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6284 2.2460 4.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4561 -0.9378 3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6218 -1.1587 5.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7590 -0.1148 7.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7303 1.2320 7.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 20 1 0 0 0 0
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+ 18 28 1 0 0 0 0
+M CHG 4 9 1 10 -1 13 1 14 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+]
+ OpenBabel08191913523D
+
+ 40 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0833 -0.0443 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3733 0.1226 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0088 0.2720 2.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1467 0.1226 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6367 1.2177 0.3358 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1067 1.2177 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6134 1.4122 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3440 2.4130 2.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2703 0.4757 2.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1467 2.5009 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6533 2.6954 2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1633 1.6003 3.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6533 1.7884 4.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1733 1.7884 4.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8088 0.9187 5.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8833 2.7601 3.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6533 0.3171 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1733 0.3171 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8088 0.1677 1.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8833 0.4840 3.8234 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0424 -0.0452 -0.0785 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.9665 0.0767 0.0548 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.9555 -0.0424 0.0789 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0755 0.0023 -0.0656 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0833 -0.0443 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5033 -0.8114 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5033 0.2595 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4634 2.0148 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4633 0.2837 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6036 0.6037 3.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0767 2.5009 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5034 3.2980 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2967 3.6294 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7233 2.6954 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2967 0.9913 5.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2967 2.7224 4.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8833 2.7601 3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2967 0.1802 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2967 -0.4800 3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8833 0.4840 3.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 25 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 4 26 1 0 0 0 0
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+ 20 40 1 0 0 0 0
+M CHG 4 21 1 22 1 23 1 24 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1
+ OpenBabel08191913523D
+
+ 32 34 0 0 1 0 0 0 0 0999 V2000
+ 2.2650 0.5600 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1110 0.1130 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0320 0.8980 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1720 0.1140 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3110 0.5160 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7080 -1.3490 0.0040 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.7450 -1.1660 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2441 -2.1768 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7862 -3.4671 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0926 -4.2189 -2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8427 -3.6716 -3.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3507 -2.3602 -3.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0217 -1.6274 -2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0893 -4.4451 -4.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1791 -2.0961 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9831 -3.2171 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7183 -3.5282 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4392 -3.0671 3.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5850 -2.0012 3.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9295 -1.5562 2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0322 1.9168 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4089 -1.9404 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1898 -3.8916 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7457 -5.2282 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9655 -1.9410 -4.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3796 -0.6245 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7163 -5.3718 -4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0427 -3.7954 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5589 -4.1826 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8590 -3.5042 4.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4248 -1.5065 4.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2113 -0.7674 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
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+ 4 5 2 0 0 0 0
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+ 16 17 2 0 0 0 0
+ 16 28 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 29 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 30 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 31 1 0 0 0 0
+ 20 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1C[N@@]2CC[N@]1CC2
+ OpenBabel08191913523D
+
+ 20 21 0 0 1 0 0 0 0 0999 V2000
+ -0.7650 -1.4100 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7650 -1.4100 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2750 0.0000 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.7650 0.9690 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7650 0.9690 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2750 -0.0000 -0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.7650 0.4410 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7650 0.4410 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3360 -2.3112 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4865 -1.8399 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3360 -2.2647 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4865 -2.0755 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3358 1.4907 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4868 1.7577 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3361 1.6541 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4871 0.9320 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3358 0.8201 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4861 0.0834 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3361 0.8205 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4869 0.0804 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 2 1 1 0 0 0
+ 3 4 1 0 0 0 0
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+ 7 18 1 0 0 0 0
+ 8 19 1 0 0 0 0
+ 8 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br
+ OpenBabel08191913523D
+
+ 44 43 0 0 1 0 0 0 0 0999 V2000
+ 4.5943 -3.1310 -3.7234 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7216 -2.2275 -5.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3980 -1.6041 -5.8701 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.7206 -0.8084 -4.7663 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.0493 -1.3733 -3.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1412 -0.5122 -2.3111 P 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.3767 0.2258 -4.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7371 -0.2902 -4.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9663 -0.4247 -5.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8779 -1.8656 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 43 1 0 0 0 0
+ 22 44 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)cc1c(c2)cccc1
+ OpenBabel08191913523D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0351 0.0935 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3001 -0.8873 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6093 -2.2327 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1853 -3.0965 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2979 -2.6101 -2.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6104 -1.2502 -2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8092 -0.3918 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7446 -0.7810 -2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1996 -1.5261 -3.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8877 -2.8861 -4.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1306 -3.4624 -3.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3237 -3.6418 -5.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0691 -3.0451 -6.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3779 -1.6987 -6.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9427 -0.9360 -5.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5251 0.7740 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0551 0.0935 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4663 -2.6084 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0609 -4.1362 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0451 0.6506 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2450 0.1135 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1861 -4.5099 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0861 -4.6836 -5.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4076 -3.6280 -6.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9556 -1.2446 -6.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1805 0.1061 -4.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC
+ OpenBabel08191913523D
+
+ 28 28 0 0 0 0 0 0 0 0999 V2000
+ 1.0911 0.0399 -0.0102 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0511 0.0399 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9803 -2.0725 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5861 0.2946 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O
+ OpenBabel08191913523D
+
+ 47 48 0 0 0 0 0 0 0 0999 V2000
+ 0.9452 0.0658 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3344 9.3044 2.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9848 9.4101 4.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3897 10.1785 5.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9750 10.2982 6.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1579 9.6408 6.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7455 8.8474 5.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1824 8.7307 4.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8882 8.2072 6.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4236 8.3501 7.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1215 4.0236 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3228 7.7759 7.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6235 9.3090 8.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCCN1CN(CCO)CN(C1)CCO
+ OpenBabel08191913523D
+
+ 36 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9766 0.0963 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5033 -0.8613 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1c2ccccc2[nH]c2c1cccc2
+ OpenBabel08191913523D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ -0.0300 2.4920 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0010 1.2450 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2280 0.4850 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6220 -0.9230 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4350 -1.6210 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2030 -0.9270 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 23 1 0 0 0 0
+ 15 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCC=CCCl
+ OpenBabel08191913523D
+
+ 12 11 0 0 0 0 0 0 0 0999 V2000
+ 1.0093 0.0203 0.0975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7893 0.0203 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2959 -1.2372 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0375 -2.2002 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3366 -0.1752 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6547 -2.3957 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 1 -1 2 1 18 1 20 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C
+ OpenBabel08191913523D
+
+ 57 59 0 0 0 0 0 0 0 0999 V2000
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+ 26 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@]1(OC1)c1ccc(cc1)c1ccccc1
+ OpenBabel08191913523D
+
+ 30 32 0 0 1 0 0 0 0 0999 V2000
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+ 16 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3[N@]4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O
+ OpenBabel08191913523D
+
+133141 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2
+ OpenBabel08191913523D
+
+ 21 23 0 0 1 0 0 0 0 0999 V2000
+ 0.9198 -0.0466 0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4465 0.8471 -0.9594 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.6734 4.8211 -4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0464 2.0859 -2.5079 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.5159 0.7130 -2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5601 2.8913 -2.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0575 5.0108 -3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9012 -0.0699 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2229 -0.2900 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4873 6.2919 -3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccccc1C[C@H]1CO1
+ OpenBabel08191913523D
+
+ 24 25 0 0 1 0 0 0 0 0999 V2000
+ 2.4426 -1.1085 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl
+ OpenBabel08191913523D
+
+ 25 24 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2
+ OpenBabel08191913523D
+
+ 43 46 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1ccc2c([nH]1)ccc1c2nc(n1C)N
+ OpenBabel08191913523D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9265 -0.0065 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8817 1.1716 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2808 1.1931 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0058 0.0028 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2380 -1.2018 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8704 -1.1652 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8584 -2.4530 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2063 -2.5636 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0214 -1.4243 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4721 -0.1065 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5957 0.7170 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7288 -0.0993 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3610 -1.3529 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2731 -2.5057 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1192 0.3778 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3408 2.0948 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7976 2.1300 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3498 -2.0424 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2576 -3.3385 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6562 -3.5344 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8896 -2.4715 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8902 -2.4733 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7032 -3.4113 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3149 1.3789 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8883 -0.2922 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 15 23 1 0 0 0 0
+ 15 24 1 0 0 0 0
+ 16 25 1 0 0 0 0
+ 16 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN([P@](=O)(O)N)CCCl
+ OpenBabel08191913523D
+
+ 22 21 0 0 0 0 0 0 0 0999 V2000
+ 7.2027 4.0953 2.2793 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2798 5.5709 1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4160 5.3313 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4850 4.2249 0.9429 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4561 3.9466 -0.4827 P 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.9400 2.6296 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0721 3.0593 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0495 5.4608 -1.2065 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2471 3.0063 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1340 2.6507 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2614 3.9905 -0.2510 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6555 5.8212 2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9575 6.3763 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8613 6.2184 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0403 5.0810 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8765 2.0864 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0142 5.3358 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4672 5.7059 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8552 3.1749 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5694 2.2009 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6888 1.7637 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5259 2.4821 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C
+ OpenBabel08191913523D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
+ -1.0705 -2.1599 1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8148 -1.2362 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3081 -0.9182 -0.7756 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.8582 -1.9475 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2589 -2.0571 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2693 0.0745 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8737 0.1357 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1519 1.0346 -1.8633 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4223 0.5473 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3691 -0.7237 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5239 -1.3717 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7132 -0.7896 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8180 0.4300 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6753 1.1499 -1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2110 -1.6687 -0.7072 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8148 0.4509 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3592 -2.3724 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6648 -1.6581 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2970 -2.7060 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7675 -2.9264 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3460 0.9692 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9025 1.9235 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4941 -2.3151 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7838 0.8407 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7388 2.1249 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4581 0.6748 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8848 0.4509 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4581 1.1909 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+c1ccc2c(c1)c1ccccc1cc2
+ OpenBabel08191913523D
+
+ 24 26 0 0 0 0 0 0 0 0999 V2000
+ 2.8550 -1.5480 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5490 -0.3310 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8400 0.8490 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4290 0.8590 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7270 -0.3760 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4780 -1.5690 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7280 -0.3740 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4860 -1.5670 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8590 -1.5460 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5440 -0.3300 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8390 0.8520 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4270 0.8640 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6810 2.1080 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6860 2.1080 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3985 -2.4663 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6189 -0.3183 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3706 1.7762 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9673 -2.5090 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9787 -2.5063 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4073 -2.4632 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6125 -0.3192 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3696 1.7782 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2070 3.0386 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2140 3.0380 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 14 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
+ OpenBabel08191913523D
+
+ 91 94 0 0 1 0 0 0 0 0999 V2000
+ 0.9319 -0.0559 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 41 91 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1
+ OpenBabel08191913523D
+
+ 60 63 0 0 0 0 0 0 0 0999 V2000
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+ 11.4739 0.1564 -11.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 30 2 0 0 0 0
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+ 40 59 1 0 0 0 0
+ 41 60 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C1CC[C@@]2(CO1)CO2
+ OpenBabel08191913523D
+
+ 18 19 0 0 1 0 0 0 0 0999 V2000
+ -2.0700 0.0000 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 -1.2140 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0140 -1.2900 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7680 -0.0000 -0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.0140 1.2900 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 1.2140 0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7700 -0.0000 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2670 0.0000 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0285 0.0000 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1726 0.0000 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1762 -1.1852 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9424 -2.0744 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1841 -1.4029 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5461 -2.1304 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1841 1.4029 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5461 2.1304 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9370 0.6176 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8881 -0.8737 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 17 1 0 0 0 0
+ 7 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-]/[N+](=N\c1ccccc1)/c1ccccc1
+ OpenBabel08191913523D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 1.0439 -0.0382 -0.0813 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4139 -0.0382 -0.0813 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0493 -0.2942 0.9891 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3143 -0.5903 2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7318 -0.0309 3.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0943 -1.4087 4.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6926 -1.8743 3.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2812 -1.4231 2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1489 0.2578 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2045 -0.5528 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9782 -0.0235 -2.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5788 0.9397 -3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4888 1.6603 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7590 1.2819 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4173 0.7889 3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6487 -0.4709 5.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5659 -1.6525 5.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0913 -2.6004 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9035 -1.7457 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4158 -1.4939 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9548 -0.4321 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0812 1.1453 -4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2000 2.5314 -3.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8684 1.8172 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ncc2c(n1)nc[nH]2
+ OpenBabel08191913523D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ -3.0250 -0.6480 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7520 -0.2170 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5440 1.1050 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2940 1.6780 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7490 0.7680 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4770 -0.5760 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7700 -1.0690 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6340 -1.2900 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6340 -0.4070 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1500 0.8320 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2248 -1.6482 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7912 0.0252 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1413 2.7353 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6734 -0.6589 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7058 1.6872 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 14 1 0 0 0 0
+ 10 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-]
+ OpenBabel08191913523D
+
+ 26 28 0 0 0 0 0 0 0 0999 V2000
+ 2.2000 0.0180 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7260 0.0030 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0720 1.0730 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3430 0.6460 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 -0.7280 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0550 -1.1190 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5401 -2.8284 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3500 -2.8370 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0388 -2.2644 1.0413 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3803 -2.2539 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1821 -2.7367 0.0446 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4842 -3.3188 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0880 -3.4422 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7390 -4.0746 -2.1745 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8883 -4.3031 -2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9945 -3.8644 -2.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5360 -1.6005 -0.0143 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -2.3992 -2.8190 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7914 -1.0523 -0.0297 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.5835 -0.5050 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5392 -0.4602 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5469 1.0301 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2470 2.0942 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8702 -1.8018 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9567 -4.7830 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9742 -3.9310 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 17 1 19 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl
+ OpenBabel08191913523D
+
+ 25 26 0 0 0 0 0 0 0 0999 V2000
+ 0.9914 -0.0947 0.0310 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3614 -0.0947 0.0310 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9969 0.9737 0.2952 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2619 2.2096 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6863 3.3857 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0165 4.5825 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9258 4.5883 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4966 3.4183 1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1782 2.2184 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8018 3.4780 2.8452 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0936 6.0770 1.3562 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0964 -1.3305 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1535 -1.6856 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8458 -2.8746 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4785 -3.6936 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4350 -3.3408 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7380 -2.1442 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0668 -4.3332 -2.9234 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3341 -5.1745 -0.9422 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5451 3.3774 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3417 5.4859 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8573 1.3087 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4461 -1.0357 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6514 -3.1507 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9272 -1.8619 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 25 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl
+ OpenBabel08191913523D
+
+ 55 55 0 0 1 0 0 0 0 0999 V2000
+ 0.9439 -0.0575 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2339 -0.7498 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8694 -1.3694 1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2861 -0.7498 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9663 -0.0866 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2063 0.6545 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8417 1.2741 -2.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2137 0.6545 -1.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9165 -0.0493 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4099 -0.8709 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9165 -0.2648 2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0907 0.1437 3.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3618 -0.1512 2.6916 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3170 -0.6238 1.6791 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.2233 0.2256 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7372 -0.6665 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6353 -2.1502 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8929 -2.0232 1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.2219 -3.1101 2.0747 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8233 -4.3975 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6696 -3.1153 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8518 0.4349 3.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9606 1.2537 3.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4727 1.7231 5.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8705 1.3361 6.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7683 0.4789 6.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 27 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=O)O[C@H]1CO1
+ OpenBabel08191913523D
+
+ 12 12 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1
+ OpenBabel08191913523D
+
+ 28 30 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2
+ OpenBabel08191913523D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+M CHG 4 10 1 11 -1 14 1 15 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN
+ OpenBabel08191913523D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+]
+ OpenBabel08191913523D
+
+ 93 96 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 3 1 51 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(CN=[N+]=[N-])CN=[N+]=[N-]
+ OpenBabel08191913523D
+
+ 16 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0361 -0.0868 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5628 -0.1591 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0694 1.0415 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5072 -0.1591 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 4 5 1 6 -1 9 1 10 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3
+ OpenBabel08191913523D
+
+ 35 39 0 0 1 0 0 0 0 0999 V2000
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+ -1.2807 -1.5238 5.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7309 -2.6364 4.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -4.6187 -1.9926 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9484 -2.7924 -2.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9003 -3.4756 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1996 -4.3020 -3.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1571 -2.8369 4.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9931 -2.9324 6.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3732 -3.6417 4.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2691 -2.2337 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2132 -1.1564 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6350 -3.6862 4.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7724 -2.0067 4.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9464 -3.9493 6.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(/N=N/c1ccc(cc1)Cl)C
+ OpenBabel08191913523D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9142 -0.0418 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0497 3.7132 4.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.4834 4.0822 2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6572 3.2519 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1999 5.2789 4.7275 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1nnc(c2c1cccc2)Cl
+ OpenBabel08191913523D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9334 -0.0467 0.0582 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7134 -0.0467 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3
+ OpenBabel08191913523D
+
+ 36 39 0 0 0 0 0 0 0 0999 V2000
+ 1.0155 -0.0894 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2705 -0.3313 -4.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1811 -1.6084 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2499 -2.2982 -3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7313 -0.6613 -5.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1828 1.6828 -5.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1724 3.4539 -5.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4043 3.7405 -4.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0372 4.7034 -3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F
+ OpenBabel08191913523D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ 0.9050 0.0121 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3983 0.5354 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4703 5.4226 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.8469 -0.3999 6.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3197 4.6706 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 22 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O
+ OpenBabel08191913523D
+
+ 55 54 0 0 0 0 0 0 0 0999 V2000
+ 0.9694 -0.0950 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3661 -1.1974 -1.2958 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0073 -3.4120 -2.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4973 -3.8805 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9906 -2.9547 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1406 -4.8732 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3473 -3.2957 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0794 -2.9547 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1406 -0.8927 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1406 -1.2034 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6540 -2.9270 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6540 -1.5932 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6540 -3.2377 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6438 -2.1281 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8088 2.1113 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1741 1.6309 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 28 1 0 0 0 0
+ 28 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O
+ OpenBabel08191913523D
+
+ 69 72 0 0 1 0 0 0 0 0999 V2000
+ 1.0552 0.0834 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3261 0.0834 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7640 3.5715 -1.4900 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.4154 1.7361 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5225 1.0651 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2490 1.3635 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.4221 1.9976 -3.7615 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.4983 2.4403 -6.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3861 1.6721 -5.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3355 3.0485 -3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2765 4.3733 -4.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8619 3.7859 -7.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4329 3.4067 -6.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1205 0.9944 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br
+ OpenBabel08191913523D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 2.7930 -2.2490 0.0170 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1900 -1.2390 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0110 -1.9020 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0095 -3.3154 0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2209 -4.0225 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4970 -4.9820 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5994 -5.8102 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5180 -5.5206 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2132 -4.5170 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0863 -3.7491 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2300 -1.2290 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8380 -2.2120 -0.0230 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2000 0.1730 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0010 0.8510 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2320 0.1670 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8710 1.0700 -0.0320 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0330 2.7590 0.0190 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8560 1.1090 0.0050 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9281 -5.0873 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6954 -6.7354 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4507 -6.0432 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8615 -4.3269 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9046 -2.9232 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 14 17 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[n+]1c2ccccc2cc2c1cccc2.Cl
+ OpenBabel08191913533D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
+ -0.0040 2.6590 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0020 1.1740 0.0450 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.2090 0.5120 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4420 1.1990 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6120 0.5010 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4680 -1.5990 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2130 -0.9190 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0000 -1.6020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 -0.9220 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1980 0.5100 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4320 1.1970 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6010 0.5020 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6400 -0.9070 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4700 -1.5880 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0396 0.0749 -0.0531 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4994 3.0193 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5005 3.0134 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0133 3.0143 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4588 2.2673 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5396 1.0344 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5590 -1.4354 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4875 -2.6675 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0017 -2.6709 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4434 2.2634 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5196 1.0348 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5756 -1.4233 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4908 -2.6537 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3696 0.0749 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 18 1 0 0 0 0
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+ 16 29 1 0 0 0 0
+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C
+ OpenBabel08191913533D
+
+ 40 43 0 0 1 0 0 0 0 0999 V2000
+ 0.9445 -0.0238 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4712 -1.3558 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8142 -2.1190 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1410 -2.0964 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0638 -1.1883 -1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6880 -3.8423 -3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3578 -3.8745 -2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0785 -3.0024 -1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4945 -3.0727 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9844 -2.2378 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3089 -2.3191 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1519 -3.2286 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6771 -4.0593 -1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3445 -3.9926 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8887 -4.8120 -2.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6351 -5.2087 -5.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3344 -1.5359 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6874 -1.6786 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4053 -4.4337 -3.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0776 -5.8086 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2330 -5.7894 -3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7201 -4.8600 -6.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2409 -6.2034 -5.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6025 -4.5938 -5.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2010 -4.6135 -4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2405 -2.9551 -4.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6181 -2.3120 -4.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3597 -2.6079 -5.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 39 1 0 0 0 0
+ 21 40 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC1=CC(=O)C1=O
+ OpenBabel08191913533D
+
+ 9 9 0 0 0 0 0 0 0 0999 V2000
+ -2.3050 -0.3860 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9970 -0.3750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0360 -1.3900 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0560 -0.3940 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2650 -0.4110 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0090 0.6830 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0150 1.9060 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7977 -1.2562 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0752 -2.4588 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+]
+ OpenBabel08191913533D
+
+ 45 46 0 0 0 0 0 0 0 0999 V2000
+ 0.9576 -0.0512 -0.0747 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3276 -0.0512 -0.0747 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 0.0852 -6.0804 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7076 -8.8598 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0235 -9.8021 -1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.4846 -0.9839 2.1956 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 4.4172 0.6495 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4230 -6.6026 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2909 -3.9498 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6461 -5.4670 5.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3289 -8.3995 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8165 -9.0459 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0043 -10.8463 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5030 -10.8499 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7617 -9.9822 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1747 -8.5471 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
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+M CHG 5 1 -1 2 1 28 1 30 -1 31 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C
+ OpenBabel08191913533D
+
+ 34 35 0 0 0 0 0 0 0 0999 V2000
+ 0.9713 -0.0302 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2422 -0.0302 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0022 1.2554 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8091 7.4585 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6975 2.3709 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6170 7.7940 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.5582 8.9135 -3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.5820 12.0005 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1
+ OpenBabel08191913533D
+
+ 51 55 0 0 1 0 0 0 0 0999 V2000
+ 0.9048 1.2917 -2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3982 0.0358 -1.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.6970 3.8721 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5641 3.0395 0.8056 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2790 3.8938 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7438 2.0626 0.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6285 1.2614 -0.7204 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1218 0.0358 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3161 1.8984 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5383 1.5763 -2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0977 2.3568 -3.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4845 3.4864 -3.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2426 3.8321 -3.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6987 3.0361 -2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4776 3.5447 -1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2675 2.8470 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2179 4.6429 -2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2542 4.8859 -3.4436 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3437 5.9923 -4.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1044 7.3791 -3.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7422 8.3024 -4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0019 7.3655 -5.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1649 5.9376 -5.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2941 4.5832 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1767 3.2502 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5712 4.4105 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9101 3.2878 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8760 4.6049 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2067 1.4208 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2043 0.9706 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4785 0.0571 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4785 -0.8484 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0653 0.7164 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0509 2.0702 -3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9571 7.7244 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3011 7.3275 -3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1294 9.1235 -4.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6249 8.7250 -5.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0268 7.6339 -6.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4563 7.4469 -6.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7314 5.6017 -4.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3807 5.2531 -6.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 24 1 0 0 0 0
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+ 23 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CC[C@@H](C(=O)O)N.[K+]
+ OpenBabel08191913533D
+
+ 20 18 0 0 1 0 0 0 0 0999 V2000
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+ 10 20 1 0 0 0 0
+M CHG 1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O
+ OpenBabel08191913533D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
+ 0.9477 -0.0851 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4410 -0.7704 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2897 -1.8063 -1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7961 -0.2349 -2.5765 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6412 0.9633 -2.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2844 1.9637 -3.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3047 2.9165 -3.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3540 3.0943 -3.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6140 2.1018 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7284 1.0684 -1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1972 4.2946 -3.1152 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1992 4.4306 -2.3454 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0424 5.6309 -2.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4201 5.4883 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1205 6.7019 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5743 6.6166 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5989 7.9034 -2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2351 7.9698 -2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4744 6.8274 -2.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0682 6.9271 -2.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5910 -0.6112 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5910 0.9234 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0177 -0.0851 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4561 -0.6948 -3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3242 2.0117 -4.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2203 3.5361 -4.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5202 2.1302 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9164 0.3418 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9102 4.5459 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6368 6.1016 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1371 6.0845 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9725 7.6038 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2107 8.7779 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7533 8.9252 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5102 6.0986 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 4 1 0 0 0 0
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+ 17 18 2 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 34 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OCc1ccccc1/N=N/c1ccc(cc1)N(C)C
+ OpenBabel08191913533D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 1.0342 -0.0414 0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5609 -0.7041 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0675 -2.1372 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2389 -3.1727 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7319 -4.4589 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9877 -4.7230 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7735 -3.6505 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3162 -2.3654 1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2174 -1.2329 1.9031 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8004 -0.0419 1.7521 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7016 1.0905 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2510 2.1820 2.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0985 3.3123 2.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3581 3.2775 2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7605 2.1436 1.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9396 1.0445 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2780 4.3976 2.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8032 5.5985 3.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6727 4.3169 2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0342 -0.0414 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9175 -0.1947 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5091 -0.7041 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6898 -3.0143 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0391 -5.2742 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3697 -5.7225 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7587 -3.8144 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3443 2.1715 3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6905 4.2611 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7287 2.1117 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3012 0.1434 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3765 5.7398 4.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9165 6.4517 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7709 5.4780 3.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1528 3.4815 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6929 4.1935 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1874 5.2169 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 18 33 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 19 35 1 0 0 0 0
+ 19 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC[C@@H](c1ccc(c(c1)O)O)O
+ OpenBabel08191913533D
+
+ 26 26 0 0 1 0 0 0 0 0999 V2000
+ 1.0412 -0.0676 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5512 1.2191 -0.5761 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9188 1.2191 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4255 1.0150 0.8423 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.9188 2.1414 1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3657 3.4324 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0681 4.4890 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3213 4.3034 3.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1292 3.0205 3.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1754 1.9570 2.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8413 2.8705 4.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0151 5.3855 4.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8455 1.0150 0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6845 -0.8605 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6845 -0.2112 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1112 -0.0676 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8912 1.9750 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2755 2.1557 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2755 0.4262 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0688 0.0785 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9405 3.6030 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4221 5.4690 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1623 0.9751 3.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1807 1.9679 5.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5236 5.2719 5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1788 1.8903 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C
+ OpenBabel08191913533D
+
+ 37 40 0 0 1 0 0 0 0 0999 V2000
+ 0.9243 0.0007 0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4510 -0.0671 1.4024 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.1279 -1.4942 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7279 -1.7808 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3583 -0.6839 3.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4078 0.6012 2.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7965 0.8081 1.5452 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.4360 2.1729 1.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9795 1.6268 3.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4395 1.4268 4.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5288 0.1098 5.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8881 -0.9184 4.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3074 -0.0810 6.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8892 -1.2835 7.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4231 -1.4198 8.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4800 -0.3401 9.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0357 0.8866 8.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5179 1.0534 7.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2474 2.3449 6.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7540 2.5241 5.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5316 3.9367 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9243 0.0007 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2036 0.2898 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5926 -2.2874 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9603 -2.7998 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5075 0.5379 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2712 2.2970 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0789 2.5874 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8029 -1.8873 5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9192 -2.1063 6.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8017 -2.3707 8.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8742 -0.4715 10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0822 1.7177 9.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4376 3.1984 7.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4620 4.4651 5.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8371 4.4436 5.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1392 3.8958 4.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 1 0 0 0 0
+ 21 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2
+ OpenBabel08191913533D
+
+ 28 30 0 0 1 0 0 0 0 0999 V2000
+ 1.0835 -0.0347 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3735 -0.2027 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0089 -0.3530 -2.3513 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1465 -0.2027 -1.2610 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.6323 -1.4998 -1.8162 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0501 -1.7262 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7179 -0.4010 -2.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1161 0.8168 -2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6492 0.9918 -2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1336 1.7863 -2.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1511 3.1945 -2.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3236 3.8169 -3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4882 3.0884 -3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5093 1.6984 -3.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3307 1.0726 -2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0572 -0.2771 -2.7376 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0835 -0.0347 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5257 -0.0987 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3745 -2.2160 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1268 -2.3516 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5311 -2.2043 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4883 1.9033 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1142 1.0294 -3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2664 3.7660 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3456 4.8835 -3.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3824 3.6079 -3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3974 1.1380 -3.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7261 -1.0422 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 16 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+]
+ OpenBabel08191913533D
+
+ 59 61 0 0 0 0 0 0 0 0999 V2000
+ 0.9889 0.0606 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5155 1.3969 0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8586 2.2050 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1753 2.1832 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5819 3.0580 2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9787 3.0192 3.1405 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3722 3.8140 4.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6404 3.8226 4.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9929 4.5822 5.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6402 3.0824 3.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6501 3.8337 5.9552 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7101 3.9707 3.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3858 3.9695 2.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0406 3.1151 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4359 3.1541 1.3718 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8273 2.3569 0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0939 2.3478 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4431 1.5848 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4516 0.8101 -1.7806 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7422 1.5785 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0825 0.7995 -2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0694 0.0258 -3.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4167 -0.7694 -4.6161 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7160 0.0310 -2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0765 2.3132 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7208 2.3276 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3911 3.0929 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0895 3.1128 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6578 4.1425 2.0515 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9696 5.6071 1.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4733 3.6982 3.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 37 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CSCC[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO
+ OpenBabel08191913533D
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+214417 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2
+ OpenBabel08191913533D
+
+ 46 50 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1
+ OpenBabel08191913533D
+
+ 63 66 0 0 1 0 0 0 0 0999 V2000
+ -5.0047 -1.6722 3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 36 63 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 84 89 0 0 0 0 0 0 0 0999 V2000
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+> <Mutagenicity>
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+
+$$$$
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+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+M END
+> <Mutagenicity>
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+
+$$$$
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+ OpenBabel08191913533D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913533D
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+ -5.6430 7.4396 -3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6530 9.3472 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 1 23 1 0 0 0 0
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+ 16 48 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 2 0 0 0 0
+ 17 20 1 0 0 0 0
+ 20 49 1 0 0 0 0
+M CHG 1 21 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C
+ OpenBabel08191913533D
+
+ 27 26 0 0 1 0 0 0 0 0999 V2000
+ 0.9384 -0.0458 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4318 1.2295 -0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9384 1.3010 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4318 0.0973 -2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4318 2.5763 -2.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4584 1.3010 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9882 1.2295 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5649 -0.1406 -1.6028 P 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.1076 -0.6222 -1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6477 -0.7665 0.0717 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1749 -1.5899 -2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5818 -0.8932 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5818 -0.0962 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0084 -0.0458 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7884 2.0769 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6382 0.0973 -2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7884 0.1476 -3.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7884 -0.8005 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7884 3.4237 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7884 2.6267 -3.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6382 2.5763 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8151 2.1484 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8151 0.4033 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8151 1.3514 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2101 -1.4535 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6148 -1.6906 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0564 -2.4729 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
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+ 8 11 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C
+ OpenBabel08191913533D
+
+ 56 56 0 0 0 0 0 0 0 0999 V2000
+ 1.0974 0.0211 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3874 0.4190 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0229 0.7751 -2.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1326 0.4190 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8128 0.0378 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0528 -0.3881 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6882 -0.7442 2.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3672 -0.3881 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0778 -0.0588 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6045 0.4289 -1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9475 1.7392 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0165 2.6339 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5882 3.7886 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8276 4.1962 -2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6817 3.2879 -2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2204 2.0843 -1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2803 5.5995 -2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0964 5.8101 -4.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2144 6.8839 -4.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2644 8.1488 -4.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3660 9.1253 -4.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5340 8.7722 -5.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4992 7.4955 -6.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3436 6.5512 -5.8345 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7944 4.9469 -5.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2957 5.0735 -5.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6432 4.6621 -3.7839 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0951 4.7845 -3.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9452 5.5253 -2.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0974 0.0211 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6676 0.7188 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8828 0.0378 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8672 -0.6683 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7212 -1.0561 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7212 0.5711 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1478 -0.0588 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0392 2.4669 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0266 4.3723 -3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7245 3.5177 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8928 1.4191 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6989 6.3159 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3143 5.7177 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9852 8.3791 -3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3711 10.1101 -4.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2450 9.4836 -6.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1832 7.2455 -7.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4986 3.9300 -5.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5414 5.2463 -6.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8037 4.4452 -5.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5915 6.0904 -5.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3909 5.8014 -3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3481 4.4851 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6032 4.1562 -4.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2410 6.5422 -2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8884 5.4361 -2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1982 5.2258 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 29 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1
+ OpenBabel08191913533D
+
+ 34 37 0 0 0 0 0 0 0 0999 V2000
+ 2.2370 0.0050 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1710 -1.2410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2240 1.1800 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3960 0.0872 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0873 -1.0322 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5064 -0.9900 -0.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1488 -0.1124 -0.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5104 -0.0505 -1.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2722 -0.8747 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6254 -1.7741 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2165 -1.8065 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6088 -2.5997 1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5420 -2.4560 1.4145 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7901 -2.1068 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6979 -1.0691 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.8826 -0.5325 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.0706 -0.9872 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.1428 -1.9431 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.0572 -2.5029 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7176 0.8819 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6794 -2.1822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7796 2.0941 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9032 1.0293 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3170 -3.1611 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.8498 0.2239 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.9766 -0.5792 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.1079 -2.2643 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.1649 -3.2554 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 23 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C1[N@@]2C[N@@]3C[N@]1C[N@](C2)C3
+ OpenBabel08191913533D
+
+ 22 24 0 0 1 0 0 0 0 0999 V2000
+ -0.7690 1.0260 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7320 0.7500 1.1150 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.2490 1.2250 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5170 0.4760 -1.3590 N 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9850 0.7530 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5010 0.2770 0.1000 N 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.2490 -1.2250 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2530 -1.5020 0.1440 N 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9850 -0.7530 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7690 -1.0260 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9458 2.0765 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1303 0.6926 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2989 1.0305 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0730 2.2756 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4973 0.2293 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1616 1.8035 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6107 -1.5579 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7610 -1.7490 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0351 -0.9464 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6236 -1.0861 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2562 -1.5499 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8189 -1.2198 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 6 1 0 0 0 0
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+ 10 21 1 0 0 0 0
+ 10 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
+ OpenBabel08191913533D
+
+ 41 43 0 0 1 0 0 0 0 0999 V2000
+ 0.9448 0.0465 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4381 -0.8089 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2926 -1.8217 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8053 -0.4529 -2.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 3.1002 0.9482 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0593 1.6327 -2.4798 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9528 0.9309 -3.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7720 1.4653 -3.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8081 5.3295 -2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9504 6.4881 -3.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0676 -0.6680 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 24 1 0 0 0 0
+ 24 38 1 0 0 0 0
+ 24 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 25 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C
+ OpenBabel08191913533D
+
+ 26 27 0 0 1 0 0 0 0 0999 V2000
+ 1.0545 -0.0116 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3254 -0.0116 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2928 1.0958 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0114 2.2294 -1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6953 0.4754 -0.2999 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.4247 -0.3248 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2980 -1.1249 0.4099 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.9039 -1.7454 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8708 -0.6380 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6068 -1.1261 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0316 0.5436 2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8318 1.4831 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8591 -1.8344 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1656 -2.0158 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4324 -2.6501 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6611 -0.3029 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8801 -0.9919 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3901 -0.4580 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3002 -1.7063 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9624 -1.7782 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2478 1.2109 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6907 -0.0786 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8798 1.1097 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6372 2.1968 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7498 0.9741 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9086 1.9879 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 5 12 1 1 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 7 13 1 1 0 0 0
+ 8 9 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 8 15 1 0 0 0 0
+ 9 16 1 0 0 0 0
+ 9 17 1 0 0 0 0
+ 10 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 10 20 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O
+ OpenBabel08191913533D
+
+ 54 57 0 0 1 0 0 0 0 0999 V2000
+ -1.2623 -3.9515 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0310 -4.2036 -2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0738 -3.1821 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3286 -3.3079 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5758 -3.6058 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8306 -3.7316 1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9957 -4.0099 2.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7669 -3.5381 2.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4621 -3.2309 2.2917 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1356 -2.4336 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3712 -2.3377 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2216 -2.9704 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1039 -1.4536 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9780 -0.0826 1.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.4644 -2.6219 3.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.1995 -3.4368 3.9717 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8816 -1.2475 2.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7326 -0.6054 3.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2917 -1.2930 4.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5191 -1.9501 5.5562 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1392 0.8094 3.2248 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.4367 1.0055 2.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.5771 1.1435 3.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3499 2.0767 2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9817 2.4386 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1706 1.5101 3.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0405 1.4491 2.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.7684 2.2666 1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0830 -4.0401 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9964 -4.6706 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6181 -2.9666 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3868 -5.1886 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1484 -4.1151 -3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9843 -3.3596 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7181 -2.1972 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5271 -3.1621 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3773 -3.7517 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1531 -4.0900 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0846 -3.2810 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3860 -1.5861 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0480 -2.0785 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8052 -3.1777 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9985 -2.2410 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6264 -3.8699 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0568 -0.9028 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8551 -2.2154 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1207 0.4208 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1141 -3.6169 3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4984 -0.7601 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3356 -1.2239 5.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5997 1.4190 3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5935 1.1274 3.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2911 1.0669 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9973 3.1345 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 30 1 0 0 0 0
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+ 14 22 1 0 0 0 0
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+ 16 48 1 0 0 0 0
+ 17 18 2 0 0 0 0
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+ 21 23 1 0 0 0 0
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+ 23 52 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 26 27 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 53 1 6 0 0 0
+ 28 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C/c1ccc(c(c1)OC)O
+ OpenBabel08191913533D
+
+ 24 24 0 0 0 0 0 0 0 0999 V2000
+ 1.0369 0.0803 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5302 0.2559 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2519 -0.7022 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7585 -0.5265 -3.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1058 -0.0929 -4.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3419 0.0814 -5.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6634 -0.1659 -5.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5421 -0.5702 -4.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1029 -0.7860 -3.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8291 -0.7719 -5.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2322 -0.5434 -6.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1146 -0.0022 -7.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6802 -0.8486 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6802 0.8855 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1069 0.0803 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7887 1.1331 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5104 -1.5794 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1286 0.1086 -4.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3360 0.4101 -6.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7736 -1.1356 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0477 0.4784 -6.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6761 -1.1828 -7.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2767 -0.7534 -6.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0711 -0.1811 -7.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 16 1 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 21 1 0 0 0 0
+ 11 22 1 0 0 0 0
+ 11 23 1 0 0 0 0
+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C
+ OpenBabel08191913533D
+
+ 38 38 0 0 1 0 0 0 0 0999 V2000
+ 1.0371 -0.0605 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5305 1.3484 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0371 2.2800 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5304 1.8027 -2.1074 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.9896 1.8027 -2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6250 2.5182 -2.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6996 1.0033 -1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0204 2.7037 -3.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8656 2.1785 -4.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2892 2.9574 -5.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2328 0.7038 -4.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9428 0.3687 -3.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1673 1.0211 -2.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2549 0.3085 -2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4176 0.9447 -2.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5066 2.3117 -2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4280 3.0810 -2.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2673 2.3883 -2.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8628 3.2587 -3.4573 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0099 3.0880 -1.7836 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9895 1.3484 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6805 -0.3964 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6805 -0.7163 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1071 -0.0605 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8871 1.6844 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6804 3.2718 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1071 2.2800 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8871 0.8110 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6996 1.0033 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7740 3.6933 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3411 0.1153 -4.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8479 0.5066 -5.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1885 -0.7549 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2606 0.3830 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4952 4.1441 -2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3462 0.6926 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3462 2.3402 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3462 1.0124 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 21 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 21 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3
+ OpenBabel08191913533D
+
+ 37 41 0 0 1 0 0 0 0 0999 V2000
+ 1.0915 -0.0240 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5849 1.2853 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0160 2.4710 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9021 2.4426 -1.1749 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.2682 3.3559 -2.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5549 3.5912 -2.1168 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.5307 4.9000 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0761 4.9521 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6398 3.6987 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0904 3.7598 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5382 2.6720 2.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2368 1.3838 1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7232 0.2452 2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4833 0.3841 3.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7764 1.6490 4.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3194 2.7757 3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4350 5.1252 2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0174 6.1689 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4314 7.3236 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8993 7.2726 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9502 6.0550 -1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7349 -0.1298 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7349 -0.8400 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1615 -0.0240 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9231 2.5350 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5016 -0.7289 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8584 -0.4870 4.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3702 1.7335 4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5526 3.7378 3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4664 5.6470 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9865 5.6868 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0275 5.0028 3.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6512 6.2068 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3940 8.2583 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2198 8.1693 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3151 6.0173 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 20 36 1 0 0 0 0
+ 21 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[N+](Cc1ccccc1)(C)C.Cl
+ OpenBabel08191913533D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 0.9650 0.0937 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4750 -1.2906 -0.0673 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.9650 -2.0416 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4583 -1.3868 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4632 -0.0038 2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4159 0.4984 3.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0407 -0.2025 4.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0098 -1.5596 4.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1563 -2.1332 3.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9950 -1.2906 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9650 -1.9238 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0312 -0.0889 -0.0336 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 0.5546 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 0.6403 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0350 0.0937 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 -3.0492 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0350 -2.0416 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4994 0.6276 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7041 1.5170 3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2102 0.2664 5.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1813 -2.1840 5.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0413 -3.1909 3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3517 -0.7439 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3517 -2.2982 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3517 -0.8297 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 -1.3771 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0350 -1.9238 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6083 -2.9314 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3612 -0.0889 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
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+ 3 4 1 0 0 0 0
+ 3 16 1 0 0 0 0
+ 3 17 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
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+ 6 7 1 0 0 0 0
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+ 8 21 1 0 0 0 0
+ 9 22 1 0 0 0 0
+ 10 23 1 0 0 0 0
+ 10 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+ 11 28 1 0 0 0 0
+ 12 29 1 0 0 0 0
+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(/N=N/c1ccc(cc1)Br)C
+ OpenBabel08191913533D
+
+ 22 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9081 -0.0254 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4181 0.2257 1.3329 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3983 1.3572 1.5967 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7053 2.1528 0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5505 3.3242 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3268 4.1260 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1003 5.2457 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0783 5.5415 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3580 4.7642 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5883 3.6280 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1334 7.0938 1.6544 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7732 -0.6946 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5514 0.7425 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5514 -0.9759 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9781 -0.0254 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5436 3.8790 2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9161 5.8699 3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1486 5.0320 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7917 2.9952 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4105 -1.6750 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8372 -0.7244 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3304 -0.3544 3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 5 10 2 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 16 1 0 0 0 0
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+ 7 17 1 0 0 0 0
+ 8 9 2 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 9 18 1 0 0 0 0
+ 10 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+ 12 21 1 0 0 0 0
+ 12 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(o1)/C(=N\O)/N
+ OpenBabel08191913533D
+
+ 17 17 0 0 0 0 0 0 0 0999 V2000
+ 1.0367 -0.0899 -0.0240 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.4067 -0.0899 -0.0240 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.0198 0.0664 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1417 -0.2772 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8324 0.3490 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7573 -0.1424 -3.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5595 -1.0287 -2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1964 -1.1188 -1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6926 -1.8072 -3.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4105 -2.6442 -2.6711 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1368 -2.8141 -1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9863 -1.6249 -4.8174 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0541 1.0660 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8127 0.1337 -4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6825 -3.4503 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4297 -0.9760 -5.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7467 -2.1473 -5.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 8 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 13 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 14 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 16 1 0 0 0 0
+ 12 17 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 55 58 0 0 0 0 0 0 0 0999 V2000
+ 0.9499 0.0861 -0.0085 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3199 0.0861 -0.0085 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.9330 0.9375 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0549 -0.9346 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1953 -0.5117 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0763 -1.5614 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7394 -2.8374 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5673 -3.1807 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7159 -2.2179 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5794 -3.8351 2.4937 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2223 -5.0545 2.5195 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0623 -6.0522 3.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2067 -7.2777 2.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8926 -7.4916 1.1483 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6838 -8.3049 3.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2845 -8.1013 4.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1618 -6.8498 5.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5897 -5.8265 4.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5545 -4.1556 5.0901 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7786 -4.1679 6.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9863 -3.6787 5.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7884 -3.0959 3.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0288 -9.1414 5.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1330 -10.4462 4.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8773 -11.4864 5.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5016 -9.6673 2.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9620 -10.7362 3.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5307 -11.2162 6.5869 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1875 -12.1341 7.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8408 -11.8640 8.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1264 -12.3271 8.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5129 -12.3023 10.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.9085 -11.5952 10.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6693 -11.1076 10.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1685 -11.2098 9.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3286 -10.7788 3.0491 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8209 -10.5534 3.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8920 -9.8353 1.9839 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6236 -12.3991 2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3922 0.5156 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0857 -1.3035 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3093 -4.2139 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7711 -2.5049 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0163 -8.4146 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5511 -6.7171 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5165 -6.6647 6.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7690 -2.1728 4.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5044 -8.9448 6.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8355 -11.6822 3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.7690 -12.6722 7.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3533 -12.8979 10.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.3641 -11.4137 11.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0811 -10.6398 11.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2282 -10.7581 9.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1792 -12.5828 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
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+ 10 11 2 0 0 0 0
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+ 18 19 1 0 0 0 0
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+ 23 24 2 0 0 0 0
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+ 39 55 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7950 1.2130 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5180 1.6660 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0420 -1.0910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3349 -2.5314 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5401 -2.9348 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 -4.3751 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7861 -4.9171 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1508 -6.2455 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4424 -7.0502 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4702 -6.4629 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1467 -5.1379 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6561 0.9627 -0.0333 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9032 1.8355 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8832 1.7919 -1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7360 -0.3631 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1043 0.0234 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6068 1.9092 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3340 2.7200 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2082 -4.3800 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0642 -6.6243 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6196 -8.1050 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9540 -7.0435 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3344 -4.7169 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6775 -0.0262 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 24 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 25 1 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 17 18 2 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 20 22 2 0 0 0 0
+ 20 23 1 0 0 0 0
+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7950 1.2130 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5180 1.6660 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0420 -1.0910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3349 -2.5314 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5401 -2.9348 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8329 -4.3751 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7861 -4.9171 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1508 -6.2455 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4424 -7.0502 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4702 -6.4629 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1467 -5.1379 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6561 0.9627 -0.0333 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9032 1.8355 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8832 1.7919 -1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7360 -0.3631 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1353 -3.2864 0.0423 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7582 -3.8826 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7774 -3.9238 -1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5463 -3.5968 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1043 0.0234 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6068 1.9092 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3340 2.7200 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2082 -4.3800 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0642 -6.6243 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6196 -8.1050 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9540 -7.0435 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3344 -4.7169 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6775 -0.0262 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7031 -4.5843 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 28 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 29 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 15 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 31 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 32 1 0 0 0 0
+ 13 14 2 0 0 0 0
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+ 14 15 1 0 0 0 0
+ 14 34 1 0 0 0 0
+ 15 35 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 24 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 36 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
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+ 20 21 2 0 0 0 0
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+ 23 38 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 26 2 0 0 0 0
+ 24 27 1 0 0 0 0
+ 27 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 79 84 0 0 0 0 0 0 0 0999 V2000
+ -2.4230 -0.9750 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2620 -0.3450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 52 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C
+ OpenBabel08191913533D
+
+ 31 31 0 0 1 0 0 0 0 0999 V2000
+ -2.5760 -1.1710 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 -0.3680 0.3160 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.3860 1.0510 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0380 -1.0390 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5707 -1.2627 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5451 -2.1450 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4673 -0.6667 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3956 -0.3361 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4170 1.0000 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2507 1.5479 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1890 2.7760 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1480 1.9576 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2453 1.1303 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1460 -0.2007 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0061 -1.9906 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0259 -1.1379 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3898 -0.9583 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 76 81 0 0 0 0 0 0 0 0999 V2000
+ 1.0776 0.0398 -0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3426 0.7472 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2575 1.0176 -3.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0754 2.0839 -3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2289 2.3620 -1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5872 1.5855 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0393 3.4311 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2301 3.7635 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6309 4.1341 -2.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4634 3.8379 -3.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7011 2.8324 -3.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3048 4.8412 -4.7878 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -12.4142 14.7358 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.3589 13.1682 2.3440 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2253 13.4474 3.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -15.7850 20.1946 0.9135 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -16.8314 19.5878 2.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8154 4.5348 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5914 2.6248 -4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6826 6.6187 -4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5269 8.0816 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2877 9.4929 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7449 8.6061 -3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4163 6.5293 -3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 52 76 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O
+ OpenBabel08191913533D
+
+ 63 67 0 0 0 0 0 0 0 0999 V2000
+ 1.0380 0.0664 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3030 0.4793 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3337 1.7909 -2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6696 1.3392 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1979 2.8793 -2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4230 3.5745 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8079 3.2533 -3.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6090 2.6183 -4.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7955 1.5802 -4.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4785 3.1860 -5.8287 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4581 3.5922 -6.8945 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -11.3653 15.2198 -5.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.8047 17.0804 -7.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.2027 16.4350 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 72 77 0 0 0 0 0 0 0 0999 V2000
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+ 48 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 88 93 0 0 0 0 0 0 0 0999 V2000
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+ 60 88 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 65 69 0 0 0 0 0 0 0 0999 V2000
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+ 44 65 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 49 52 0 0 0 0 0 0 0 0999 V2000
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+ 35 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C
+ OpenBabel08191913533D
+
+ 65 68 0 0 0 0 0 0 0 0999 V2000
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+ 38 65 1 0 0 0 0
+M CHG 1 14 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 86 91 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9910 -0.0050 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2580 -1.1970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1080 -1.2020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7990 0.0100 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1090 1.2060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2750 1.1840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0127 3.7335 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1041 3.9010 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7994 5.0700 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6172 4.7542 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5528 4.5840 1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9460 7.0372 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8590 6.9005 2.5409 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6643 8.2190 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7511 8.3630 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1302 7.3476 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5412 7.5645 -1.1711 S 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8692 -2.5176 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3797 -4.6258 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7071 -3.3992 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2284 -5.5826 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9678 -6.1878 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8165 -7.0052 0.9855 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.9526 -10.6829 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4075 -11.0526 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7906 -10.6464 -2.4983 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1100 -12.2435 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.6581 -11.8986 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4725 -12.4577 2.5682 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4294 -12.6249 3.6755 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5133 -11.4220 2.9999 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2446 -13.9563 2.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2281 -13.2773 -2.7417 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6134 -14.6495 -2.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.3832 -12.5304 -4.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8673 -0.5130 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8357 -0.4833 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8429 1.0148 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7818 -2.1300 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8688 0.0127 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 2.1367 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5767 9.8951 4.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8843 -2.1401 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0657 -4.2931 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0477 -3.1449 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2018 -5.8698 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5486 -5.1088 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8271 -6.4513 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1181 -8.1120 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3400 -10.2028 3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0509 -9.1575 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2733 -9.7678 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8578 -11.2286 -3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2668 -13.5807 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.6945 -14.2652 3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4485 -13.1016 -4.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 60 1 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 16 67 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 1 0 0 0 0
+ 18 68 1 0 0 0 0
+ 18 69 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 19 26 1 0 0 0 0
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+ 21 22 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 24 2 0 0 0 0
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+ 26 27 2 0 0 0 0
+ 26 28 2 0 0 0 0
+ 26 29 1 0 0 0 0
+ 29 72 1 0 0 0 0
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+ 40 79 1 0 0 0 0
+ 41 42 1 0 0 0 0
+ 41 80 1 0 0 0 0
+ 42 43 1 0 0 0 0
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+ 55 56 2 0 0 0 0
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+ 55 58 1 0 0 0 0
+ 58 86 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 41 43 0 0 0 0 0 0 0 0999 V2000
+ -1.1280 -2.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -0.9230 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4140 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4840 1.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3530 1.8760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0910 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0070 -0.1580 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2580 -0.7750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3590 -2.1320 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3960 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3010 1.4020 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0890 2.0200 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 2.3994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8395 3.2826 -1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8395 3.2826 1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1754 1.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7194 -0.6329 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8124 -1.9004 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1358 -2.5403 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3790 -3.6047 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5678 -4.3138 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5532 -3.8480 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2693 -2.7531 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0767 -2.0845 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1020 1.9283 0.0013 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2335 2.8020 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2357 2.8019 -1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3342 0.7427 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2229 -2.7903 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9879 -2.8687 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3160 -0.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4252 2.9436 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5325 -2.6949 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0342 3.0886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0099 1.9192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7270 -3.8669 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6760 -5.2958 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5217 -4.3030 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9863 -2.4119 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9045 -1.1885 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2281 1.1909 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 29 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 31 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 25 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 32 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 9 33 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 17 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 34 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 2 0 0 0 0
+ 13 16 1 0 0 0 0
+ 16 35 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 36 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 37 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 38 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+ 25 26 2 0 0 0 0
+ 25 27 2 0 0 0 0
+ 25 28 1 0 0 0 0
+ 28 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 45 47 0 0 0 0 0 0 0 0999 V2000
+ 2.5410 1.0640 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2270 0.3300 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1930 -1.0560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0040 -1.7350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1900 -1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2220 0.3530 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0100 1.0350 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5550 1.0430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4583 -1.7771 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4501 -3.0479 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7184 -3.7910 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9129 -4.9210 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9286 -5.3504 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1406 -6.4325 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3387 -7.1503 2.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3160 -6.7595 1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1363 -5.6359 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1437 -5.2014 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9619 -4.1169 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7392 -3.4173 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5429 -2.3484 -1.6989 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2953 -3.5649 -1.9905 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6486 -4.6858 -2.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5272 -3.2118 -1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7837 -2.1856 -2.8621 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5878 -8.5965 3.5437 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8022 -8.3648 4.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8278 -9.8318 2.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1984 -8.8414 4.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6124 1.6888 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6003 1.6677 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3444 0.3573 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1109 -1.6057 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0135 -2.8049 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0203 2.1048 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6367 1.6772 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6430 1.6322 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3355 0.3114 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0020 -4.8193 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3804 -6.7339 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2345 -7.3070 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0692 -5.7365 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2709 -2.0544 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5204 -1.8806 -3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3361 -9.6404 5.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 30 1 0 0 0 0
+ 1 31 1 0 0 0 0
+ 1 32 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 33 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 34 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 7 1 0 0 0 0
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+ 8 36 1 0 0 0 0
+ 8 37 1 0 0 0 0
+ 8 38 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 20 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 17 2 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 39 1 0 0 0 0
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+ 14 40 1 0 0 0 0
+ 15 16 2 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 16 41 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 42 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 22 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 43 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 24 2 0 0 0 0
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+ 26 28 2 0 0 0 0
+ 26 29 1 0 0 0 0
+ 29 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cl/C=C/C[N@+]12C[N@]3C[N@@](C2)C[N@@](C1)C3
+ OpenBabel08191913533D
+
+ 30 32 0 0 1 0 0 0 0 0999 V2000
+ 0.9893 0.0936 0.0334 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7693 0.0936 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4495 -0.6593 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9695 -0.6593 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4595 -0.1790 2.2396 N 0 3 1 0 0 0 0 0 0 0 0 0
+ 4.3336 0.6983 2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7193 1.2121 4.1780 N 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9456 0.0243 5.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0715 -0.8529 4.5665 N 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.6855 -1.3664 3.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3571 -0.0302 4.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1311 1.1572 3.5283 N 0 0 1 0 0 0 0 0 0 0 0 0
+ 6.7451 0.6437 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0053 2.0344 4.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3043 0.6858 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9145 -1.2515 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3261 -1.6536 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3261 -0.0146 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1753 1.5285 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4346 0.1223 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2154 0.3835 6.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0465 -0.5515 5.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7863 -1.9422 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4729 -1.9801 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1440 -0.6442 4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6277 0.3286 5.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5324 0.0301 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5870 1.4740 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2751 2.3926 5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.8476 2.8652 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+M CHG 1 5 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(CCCl)CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C
+ OpenBabel08191913533D
+
+ 58 60 0 0 1 0 0 0 0 0999 V2000
+ 1.3598 -2.2646 -0.7526 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7665 -3.7981 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7535 -3.7981 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2435 -3.6525 -1.4492 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7135 -3.6525 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2202 -2.4936 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6269 -0.9601 -1.2879 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7535 -2.3860 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2602 -1.2271 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7535 -1.3777 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7665 -1.3777 0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.2565 -2.2953 -0.7827 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6482 -2.6705 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0838 -2.6471 -2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2154 -2.3332 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6933 -2.3172 -4.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.0294 -2.5997 -4.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9165 -2.9155 -3.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4889 -2.9496 -2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1102 -4.7199 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1102 -2.9823 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0702 -3.5465 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0702 -4.5743 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2902 -2.4936 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8635 -2.5996 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3165 -2.3860 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1102 -2.2800 -3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9035 -0.3053 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3302 -1.2271 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1102 -0.5619 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1102 -2.2995 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1232 -0.3890 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4958 -2.6966 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1869 -2.1090 -3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0687 -1.2543 -7.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6745 -2.9482 -7.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4891 -1.7304 -7.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3640 -2.5667 -5.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9338 -3.1371 -4.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0391 -2.7916 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6778 -3.3599 3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7914 -3.8096 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3432 -1.8334 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9165 -1.1655 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9165 -2.8221 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 30 57 1 0 0 0 0
+ 30 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 78 83 0 0 0 0 0 0 0 0999 V2000
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+ 0.8850 -0.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2260 -1.1720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8770 0.0420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1570 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3461 0.0857 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9484 1.2047 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4175 1.2484 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0545 2.1216 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4347 2.2864 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1610 1.4606 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4727 0.5760 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1087 0.4499 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.6804 1.4918 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3433 1.2647 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.7164 1.6044 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -11.7083 1.9238 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -13.8899 1.7979 -0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.5331 1.9627 1.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.0029 1.9874 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.6985 1.0475 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -15.9795 0.1408 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -22.3967 1.0770 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -18.8449 0.0136 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -23.0991 2.1165 1.1351 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -25.0720 3.1788 1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -26.2110 2.7830 2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -24.7105 4.4554 1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -27.5210 6.1413 3.6696 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.7979 -2.0763 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6681 2.1520 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.5487 2.6258 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9240 3.1393 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0039 -0.0267 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5989 -0.2984 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8607 0.8682 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2196 1.7335 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.2183 2.1913 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.8199 1.7883 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.9803 0.1809 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -18.5786 3.7305 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.5749 4.6263 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -20.7167 2.8007 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -18.6485 -1.7345 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -26.4233 1.7617 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -28.0789 3.6146 3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -25.2630 6.4653 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -23.7662 4.7212 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -20.7582 -1.9641 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 54 78 1 0 0 0 0
+M CHG 2 48 1 50 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCCN(C)C
+ OpenBabel08191913533D
+
+ 19 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0230 0.0643 0.0730 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8030 0.0643 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3097 0.3359 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8030 -0.7470 2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2930 -2.0568 1.9658 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8030 -3.1040 2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8030 -2.3194 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1597 -0.8891 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1597 0.8266 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3797 0.3359 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9530 1.2893 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1597 -0.5558 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7330 -0.7470 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7330 -3.1040 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1597 -4.0574 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1597 -2.9128 3.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7330 -2.3194 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1597 -1.5571 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1597 -3.2728 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 19 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 70 75 0 0 0 0 0 0 0 0999 V2000
+ -1.9060 -2.0660 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4060 -0.7660 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3030 0.2890 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7433 -0.0043 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1465 -1.2095 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5869 -1.5028 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0938 -2.4665 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4158 -2.8671 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2478 -2.1829 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6951 -1.1986 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3771 -0.8400 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.7395 -2.4739 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.4697 -2.3554 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.7628 -2.9253 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -12.3913 -3.2197 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -11.6270 -3.2541 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.3181 -2.8367 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -13.8349 -3.4955 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -14.4051 -3.7753 -1.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -15.8486 -4.0511 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.3099 -5.1414 -2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -17.6370 -5.4213 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -18.5694 -4.5971 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -18.1212 -3.4635 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.7037 -3.2185 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -16.1609 -2.1437 -0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -19.1339 -2.6674 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -20.4745 -3.0107 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0642 2.2560 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1242 5.6236 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C
+ OpenBabel08191913533D
+
+ 81 82 0 0 1 0 0 0 0 0999 V2000
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+ 31 81 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1
+ OpenBabel08191913533D
+
+ 42 44 0 0 0 0 0 0 0 0999 V2000
+ 0.9578 0.0893 -0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.6902 -5.0881 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3395 -4.4436 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9796 -4.2984 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4061 -3.9755 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0429 -5.2885 0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2110 -7.9748 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7128 -2.1537 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6361 -5.8641 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9931 -6.1029 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6766 -3.7582 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9884 -4.8130 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0402 -3.2699 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9489 -3.5105 -2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3081 -5.8088 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7633 -4.9143 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6899 -5.4333 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0916 -7.4040 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4676 -8.6839 -2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8288 -6.6696 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4244 -9.9895 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4718 -9.4669 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7826 -2.1632 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6245 -0.0801 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 23 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2
+ OpenBabel08191913533D
+
+ 35 37 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0420 -1.0910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3344 -4.7169 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9594 0.7134 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 23 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
+ OpenBabel08191913533D
+
+ 86 91 0 0 0 0 0 0 0 0999 V2000
+ 2.4920 0.0040 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 58 86 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+[N-]=[N+]=CC(=O)OC[C@@H](C(=O)O)N
+ OpenBabel08191913533D
+
+ 19 18 0 0 1 0 0 0 0 0999 V2000
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+ 6.6016 -5.3889 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1[nH]ncc2c1cccc2
+ OpenBabel08191913533D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ -1.6510 2.0160 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2820 0.8440 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8600 -1.5450 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.1635 0.0431 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3738 -2.8995 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C
+ OpenBabel08191913533D
+
+ 75 79 0 0 1 0 0 0 0 0999 V2000
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+ 28 72 1 0 0 0 0
+ 29 73 1 0 0 0 0
+ 29 74 1 0 0 0 0
+ 29 75 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3
+ OpenBabel08191913533D
+
+ 49 51 0 0 1 0 0 0 0 0999 V2000
+ 1.0630 0.0692 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5563 0.3319 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2258 1.4165 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8146 1.8301 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3266 2.9542 3.6329 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.7395 3.5697 2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3982 3.9748 3.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.7695 3.3288 3.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1563 4.6599 5.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3305 4.9380 2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2329 5.4679 2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5080 5.2134 2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3618 5.9111 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3769 5.1414 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0506 5.4283 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8729 3.1754 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1748 3.9308 -1.3237 N 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.7861 4.1720 -0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.9210 3.2075 -1.6027 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.5062 2.1406 -0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6819 2.4482 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2016 3.5458 1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7178 2.5724 -2.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5461 1.0352 3.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8627 1.9828 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0777 2.6660 4.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3354 4.1872 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3798 4.1558 3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7753 2.6454 4.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5085 4.0860 4.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9901 2.8002 3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2040 4.0127 5.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0152 6.9120 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3079 5.9484 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6580 4.8859 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8593 3.7358 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8861 3.0035 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4354 4.8725 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0460 3.6855 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2899 2.8079 -3.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7176 1.5066 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4173 3.7170 -3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8529 2.3132 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 24 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1[nH]c(=O)c2c(n1)[nH]nn2
+ OpenBabel08191913533D
+
+ 15 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0054 -0.0447 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2704 -0.4626 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6825 0.0206 2.5339 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0336 -0.2870 3.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3402 0.1596 4.8033 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1722 -1.0927 3.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5794 -1.5819 2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8465 -1.2608 1.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7158 -2.3332 2.5440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0145 -2.3154 3.9098 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1369 -1.6014 4.5519 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4954 0.2452 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0254 -0.0447 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5166 0.6039 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2511 -2.8221 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 9 15 1 0 0 0 0
+ 10 11 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1OC(=O)C(=C1O)O)O
+ OpenBabel08191913533D
+
+ 67 67 0 0 1 0 0 0 0 0999 V2000
+ 1.2162 -9.7401 20.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1010 -9.8286 18.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3460 -10.0921 18.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2198 -8.9573 18.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7617 -7.6476 18.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8768 -7.7361 16.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3239 -7.9996 16.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1976 -6.8648 16.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7395 -5.5551 16.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8547 -5.6436 14.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3017 -5.9071 14.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1755 -4.7723 14.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7174 -3.4626 14.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8325 -3.5511 12.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2796 -3.8146 12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1533 -2.6798 12.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8307 -1.9829 11.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.0290 -1.3382 14.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5709 -0.0285 13.8848 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -7.7045 -0.1169 12.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -8.9616 -0.1827 11.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0195 -1.3787 11.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.8232 -2.1578 11.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0425 -1.4260 12.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8501 -1.6407 12.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7388 -3.3877 10.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3872 1.0317 14.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.2163 -7.0503 16.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1166 -6.8025 17.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3546 -4.7562 16.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7209 -5.3696 16.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5322 -4.7216 14.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2396 -6.4425 14.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3828 -5.9695 13.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.0944 -4.7100 15.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3324 -2.6637 14.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6987 -3.2771 14.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5100 -2.6291 12.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2174 -4.3499 12.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3606 -3.8770 11.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6021 -4.7366 12.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.0476 -1.5237 14.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9479 -1.2759 15.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5522 0.1570 14.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3478 0.8030 11.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3696 -2.5030 12.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9395 -3.9646 10.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3392 0.8583 14.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 28 66 1 0 0 0 0
+ 29 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl
+ OpenBabel08191913533D
+
+ 37 37 0 0 1 0 0 0 0 0999 V2000
+ 1.0560 -0.0532 -0.0635 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8360 -0.0532 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3426 1.3781 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8526 2.1301 1.0291 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8079 2.7364 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5926 2.6799 3.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3690 3.6019 4.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4487 4.2096 3.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.8419 3.3968 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6462 6.7007 6.1957 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4074 2.2759 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7783 2.9863 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0550 2.0322 -1.4097 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1926 -0.5134 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1926 -0.6006 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4126 1.3781 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9860 1.8382 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9018 2.0008 3.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0598 3.8219 5.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4251 4.7533 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0548 3.3250 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8234 4.2089 5.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2227 5.3354 3.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3036 6.7246 4.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7802 4.3138 6.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1611 7.4429 6.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0260 6.0288 6.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9645 1.3083 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2411 2.8494 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2737 3.0924 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2211 3.9539 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 20 1 0 0 0 0
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+ 18 37 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]([C@H](CO)O)O
+ OpenBabel08191913533D
+
+ 18 17 0 0 1 0 0 0 0 0999 V2000
+ 5.3073 -2.6568 -2.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4541 -2.3184 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0079 -2.3448 -1.6324 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5012 -1.0488 -2.2440 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9812 -1.0488 -2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5079 -0.2153 -3.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9746 -0.9382 -3.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0800 -3.5732 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5862 -3.0254 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6973 -1.3380 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8803 -3.1245 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8579 -0.2197 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6246 -2.0465 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6246 -0.6791 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8412 0.7172 -3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6412 -1.7130 -4.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2278 -2.8835 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 5 15 1 0 0 0 0
+ 6 16 1 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC1(C)[C@@H]2C[C@H]3[C@]([C@H]1C2)(C)O3
+ OpenBabel08191913533D
+
+ 27 29 0 0 1 0 0 0 0 0999 V2000
+ 1.0853 0.0515 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5786 1.2941 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5124 2.1763 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5019 0.8122 -1.6916 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0229 -0.4157 -2.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0411 0.0489 -3.4902 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0324 0.9692 -2.7642 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.2251 1.9766 -1.9255 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.2127 2.1139 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8851 1.7114 -3.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7252 -1.0741 -4.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7286 -0.8211 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7286 0.0493 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1553 0.0515 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1600 1.7440 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4873 2.2563 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1634 3.1498 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4834 0.5190 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8452 -0.8677 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3999 -1.1366 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5725 0.5835 -4.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9017 2.8013 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4302 2.2275 -3.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7465 2.9749 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2527 2.2833 -4.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5592 2.3667 -3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4436 1.0065 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 13 1 0 0 0 0
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+ 9 24 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 10 26 1 0 0 0 0
+ 10 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C(=C/1\C(=O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C)/O
+ OpenBabel08191913533D
+
+ 45 49 0 0 1 0 0 0 0 0999 V2000
+ 1.0252 0.0489 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5185 -0.6223 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2636 0.0707 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6308 1.5163 1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2072 2.0775 0.8691 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5047 2.2907 2.9009 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.3296 1.4082 3.7134 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7703 -0.6005 3.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4633 -1.8092 3.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8061 1.5577 4.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9222 2.7611 5.7663 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.4168 3.2651 2.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.0722 4.7036 2.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3918 5.5638 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2083 6.7537 2.5218 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9300 6.6295 3.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4778 5.3948 3.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1833 5.0666 4.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7336 3.7842 4.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4166 5.9583 5.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8343 7.2019 5.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0869 7.5580 4.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2784 1.4280 4.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9775 0.6004 5.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8615 -1.9728 1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6685 1.0570 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6685 -0.4868 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8237 2.8275 3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7587 2.7626 6.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8164 3.1756 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0608 5.3731 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6479 7.5577 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6467 3.8962 5.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8621 3.4192 4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0304 5.6959 6.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9467 7.9033 6.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6540 8.5324 4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4360 0.5188 4.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8615 1.4144 5.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5741 2.2595 3.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0247 1.0410 5.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4865 0.4018 6.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8379 -0.3155 5.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5282 -2.4144 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 24 43 1 0 0 0 0
+ 24 44 1 0 0 0 0
+ 25 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O
+ OpenBabel08191913533D
+
+ 33 32 0 0 1 0 0 0 0 0999 V2000
+ -4.6842 3.7819 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8516 4.1641 -2.9585 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7367 3.9990 -3.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8815 4.3295 -5.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4544 3.4517 -3.4364 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2022 3.0727 -2.0387 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.3577 1.8107 -1.9697 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.1755 2.0422 -1.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -3.4562 2.4483 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6264 2.0916 -0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0904 4.6928 -3.4085 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2300 5.0116 -4.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6938 3.4069 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3956 3.0229 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8415 4.6377 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6808 3.3372 -4.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9382 3.9431 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9522 1.0039 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5393 2.2155 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1707 -0.0343 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8775 -0.2891 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4164 0.4076 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3867 2.5092 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3419 1.8341 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9015 3.0120 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3288 2.2404 -3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2719 2.4036 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 15 16 2 0 0 0 0
+ 15 33 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](C=C1C)O[C@@H]1[C@]3([C@@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3)C
+ OpenBabel08191913533D
+
+ 64 67 0 0 1 0 0 0 0 0999 V2000
+ 0.9423 -0.0283 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4356 -0.2021 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2951 3.0171 2.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.8526 -0.5077 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8900 -1.6081 0.4508 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 5.8687 -0.8041 2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9947 -1.1920 3.0560 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.1218 -0.5037 5.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6213 -0.8026 6.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0942 0.9449 4.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0844 -0.2021 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9188 1.2479 4.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6471 1.0407 3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5350 1.5659 5.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.2496 -2.9042 4.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6962 -2.2161 4.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4411 -1.0081 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4411 -0.3245 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4411 0.7263 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 32 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCC[C@@H]([C@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O
+ OpenBabel08191913533D
+
+ 67 70 0 0 1 0 0 0 0 0999 V2000
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+ 2.0196 7.9990 5.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5132 2.7557 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3019 3.1037 2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0700 2.1061 3.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.5387 2.2706 4.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2639 2.1177 5.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0034 3.8814 4.1194 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.4491 2.7700 3.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 37 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)OC[C@@]12CCC(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C
+ OpenBabel08191913533D
+
+ 52 55 0 0 1 0 0 0 0 0999 V2000
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+ 0.5423 1.3862 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0323 3.3030 -2.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6036 2.3394 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@@]3([C@@]2(C)[C@H](O)[C@H]1O)OC3
+ OpenBabel08191913533D
+
+ 42 45 0 0 1 0 0 0 0 0999 V2000
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+ -0.4630 0.1329 -4.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.9160 1.9751 -6.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.4450 2.9709 -7.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7875 2.4776 -4.9634 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.5591 3.6592 -4.8059 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7419 -0.7540 -5.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0479 2.1217 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3347 1.0847 -6.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9883 3.8030 -7.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.5187 3.4596 -5.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2358 -0.6185 -6.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
+ OpenBabel08191913533D
+
+ 88 93 0 0 1 0 0 0 0 0999 V2000
+ 0.9010 -0.0004 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6615 -1.7291 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0028 -2.6295 1.7742 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7432 -11.6397 4.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 46 88 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClC[C@@H]1[C@H](CCl)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
+ OpenBabel08191913533D
+
+ 23 24 0 0 1 0 0 0 0 0999 V2000
+ 4.4624 0.5051 -2.1277 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6352 1.7926 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2696 1.3363 0.1845 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.4281 2.5140 0.6787 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.8662 3.1559 -1.8635 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0724 2.8835 2.0509 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 4.2783 1.1217 1.3559 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.6821 0.1644 0.9702 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4506 0.7077 2.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7646 1.7547 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5761 1.8128 4.1575 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4105 -0.8800 3.1517 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.2462 2.6709 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9129 0.3427 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3888 2.2734 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9035 4.4738 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5145 4.0311 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 3 20 1 6 0 0 0
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+ 11 12 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)C(=NC=C1N2C=NN1)c1ccccc1
+ OpenBabel08191913533D
+
+ 32 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0636 0.0750 -0.0184 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8436 0.0750 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5375 -1.1347 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9276 -1.1452 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6118 0.0430 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9255 1.2632 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5321 1.2752 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5169 2.6162 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7849 2.9565 -0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8687 2.2800 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1157 1.0112 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1151 -0.1293 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9670 -1.6730 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8994 -0.7447 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5348 0.6277 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5256 3.7685 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5920 3.9151 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5709 5.7141 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9977 -2.0586 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4597 -2.0736 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9998 2.2034 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7503 2.8864 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2417 -2.7072 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2576 1.3473 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7190 3.3662 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6804 4.7434 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.6830 6.5580 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=C[C@@H]1C[C@@H]2C[C@H]1C=C2
+ OpenBabel08191913533D
+
+ 21 22 0 0 1 0 0 0 0 0999 V2000
+ 0.9432 0.0703 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2630 -0.2377 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2570 -0.2377 -1.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.8141 0.3964 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6167 -0.7673 0.8539 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.6908 -1.9336 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8173 -1.6895 -1.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.3159 -1.5673 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7907 -1.0226 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4082 0.3126 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0132 0.0703 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7980 -0.4799 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5413 0.2923 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0484 0.7852 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4529 1.2256 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8924 -0.6246 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7091 -1.9581 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0683 -2.8876 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3712 -2.3847 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8869 -1.8570 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8172 -0.8071 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 9 21 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1O[C@H]2CC[N@]3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O
+ OpenBabel08191913533D
+
+ 46 48 0 0 1 0 0 0 0 0999 V2000
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+ 1 2 2 0 0 0 0
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+ 23 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
+ OpenBabel08191913533D
+
+ 43 44 0 0 1 0 0 0 0 0999 V2000
+ 0.9752 -0.0869 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2461 -0.0869 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Brc1cccc2c1cc1ccc3c(c1c2)cccc3
+ OpenBabel08191913533D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C
+ OpenBabel08191913533D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@]12O[C@@H]1[C@H]1[C@@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1
+ OpenBabel08191913533D
+
+ 86 93 0 0 1 0 0 0 0 0999 V2000
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+ 47 85 1 0 0 0 0
+ 48 86 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(O)nc2c1nc(N)[nH]c2=O
+ OpenBabel08191913533D
+
+ 34 36 0 0 1 0 0 0 0 0999 V2000
+ 0.9654 0.0924 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4921 -0.4680 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1479 -4.0910 2.1472 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.7608 -4.1808 0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.1685 -2.7974 0.1345 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.2399 -4.9203 2.9526 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0713 -4.7302 2.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7520 -3.7696 2.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6552 -5.5572 3.7991 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7074 -6.3158 4.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5316 -5.8939 3.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7184 -6.5273 4.2383 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6504 -7.5123 5.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8901 -8.1648 5.6056 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4633 -7.9144 5.6855 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7051 -7.3409 5.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7973 -7.7332 5.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9654 0.0924 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8487 0.1143 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5779 -0.4680 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6473 -1.0899 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1464 -4.4447 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2743 -4.3991 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6033 -2.4311 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0808 -3.2249 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3886 -5.1428 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7468 -3.6865 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7876 -7.8724 5.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8527 -8.9099 6.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4538 -8.6683 6.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 22 1 0 0 0 0
+ 2 3 1 0 0 0 0
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+ 19 20 1 0 0 0 0
+ 19 34 1 0 0 0 0
+ 20 21 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O
+ OpenBabel08191913533D
+
+ 58 61 0 0 1 0 0 0 0 0999 V2000
+ -0.0732 -0.9343 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0393 -1.2119 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0895 -0.3471 -2.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.6162 -0.8507 -1.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 0.4182 -2.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9258 1.8692 -3.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8256 1.9343 -4.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4378 3.2491 -4.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8057 1.5639 -7.6610 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.2213 2.2048 -6.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3036 1.2245 -5.2540 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5719 0.0571 -5.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9260 0.3125 -5.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2014 0.5755 -4.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.3112 1.6156 -3.5711 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6296 1.3820 -4.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5942 2.3210 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0698 2.6106 -2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9196 1.3907 -2.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.6627 1.0026 -3.9262 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.0947 1.0900 -4.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2308 0.9133 -5.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0531 1.7639 -6.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9268 1.1497 -1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7501 -1.2508 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1501 -2.2662 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8417 -0.8732 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3031 -0.8545 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1311 4.2680 -4.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2140 3.9636 -4.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5070 2.4647 -5.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2383 0.8350 -4.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0837 -0.7140 -6.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5746 -1.0035 -5.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7624 0.2308 -6.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0004 0.6376 -6.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0215 -0.3150 -3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0545 2.3233 -4.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4582 0.7931 -5.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3043 0.8655 -3.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2277 2.8988 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3322 1.7949 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5579 3.4414 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8832 3.6021 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9631 0.3284 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3286 0.2131 -4.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7601 1.1633 -3.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2039 1.9551 -5.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2096 1.2187 -5.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3339 -0.0959 -5.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0075 1.4784 -6.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7162 1.5550 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 24 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C
+ OpenBabel08191913533D
+
+ 58 62 0 0 1 0 0 0 0 0999 V2000
+ -0.2195 5.1426 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8660 5.0045 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9863 5.8865 -1.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6168 2.9042 0.1006 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.6873 3.4802 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0855 3.2782 2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4035 1.7925 2.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.3657 1.6624 0.9971 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.0431 0.2322 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5406 2.8202 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9372 2.7391 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0005 2.8201 0.4786 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.8152 1.7207 1.5225 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 5.8083 1.9249 2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4058 3.0500 2.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2128 4.2993 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0297 5.3864 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2437 5.3906 3.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1083 6.3809 3.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5451 4.1802 3.8814 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 7.3820 3.9260 4.8435 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 4.9638 4.1748 1.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.8462 4.8689 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0902 2.7481 4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5387 3.1199 4.2357 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7429 2.3959 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4631 2.0615 -0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3169 2.2859 -2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7798 6.0363 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2300 5.1922 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8727 4.2965 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8811 3.4503 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4587 4.5075 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6683 3.4063 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2847 4.1488 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3783 1.1565 2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9601 0.1704 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0970 0.0050 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7757 -0.4686 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4776 2.7212 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7627 3.8483 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1676 1.9993 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9357 3.6024 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9472 2.6914 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9642 0.7686 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0318 1.0949 3.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8175 6.2384 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5664 4.4290 3.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0377 4.2060 5.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3138 5.5013 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2232 5.4551 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1861 4.1170 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4317 1.7496 4.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9054 1.8207 3.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6365 3.2518 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1520 1.6171 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5661 1.9115 -3.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 30 1 0 0 0 0
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+ 29 56 1 0 0 0 0
+ 29 57 1 0 0 0 0
+ 29 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN(/N=N/c1[nH]cnc1C(=O)N)C
+ OpenBabel08191913533D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 0.9582 0.0218 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4682 0.2991 1.4461 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3482 1.4355 1.6880 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6552 2.2128 0.7305 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5004 3.3892 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5610 3.8014 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0428 4.9559 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3810 5.2756 1.8618 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3997 4.2891 1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3732 4.2293 3.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4781 3.2861 3.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3651 5.2623 4.1647 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8233 -0.5999 2.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6015 0.7768 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6015 -0.9351 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0282 0.0218 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9182 3.3426 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8617 5.5235 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0483 6.0192 4.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3238 5.2221 4.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4606 -1.5845 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8873 -0.6276 2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3805 -0.2421 3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 16 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 13 1 0 0 0 0
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+ 12 20 1 0 0 0 0
+ 13 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C
+ OpenBabel08191913533D
+
+ 92 93 0 0 1 0 0 0 0 0999 V2000
+ 0.9728 -0.0746 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4661 -0.1878 1.3679 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.9728 0.9929 2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4661 2.2866 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0539 2.2866 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5606 2.1735 2.9924 C 0 0 2 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1cn[nH]c(=O)[nH]1
+ OpenBabel08191913533D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C
+ OpenBabel08191913533D
+
+ 53 56 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN[C@H]1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC
+ OpenBabel08191913533D
+
+ 52 54 0 0 1 0 0 0 0 0999 V2000
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+ 27 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O
+ OpenBabel08191913533D
+
+ 24 23 0 0 1 0 0 0 0 0999 V2000
+ 0.8394 -1.1785 -3.1480 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5679 -2.0793 -3.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5285 -1.6864 -2.2438 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 2.4220 -3.1392 -3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9312 -2.0195 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5769 -0.7998 2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0539 -3.0179 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4952 -3.6036 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3242 -0.4506 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 24 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C
+ OpenBabel08191913533D
+
+ 45 48 0 0 1 0 0 0 0 0999 V2000
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+ -0.0977 -0.8363 1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5416 -0.6648 3.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4236 0.5676 3.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1383 1.6281 3.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5876 1.4521 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2909 2.9972 3.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1223 2.9352 5.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1562 2.1524 5.6315 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9239 0.6846 5.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.1314 0.0887 6.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3187 0.2402 7.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4784 1.7255 8.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.5536 2.3216 7.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.6992 3.8032 7.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1001 3.9824 8.8538 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.8949 1.8868 9.4562 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.8648 1.5632 10.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0149 5.0618 8.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8415 2.4456 7.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9436 0.0586 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1925 -1.7887 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9802 -1.4879 3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0283 2.2739 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2836 4.0671 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6549 2.9125 2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4313 3.5175 6.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9633 2.5297 5.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8481 0.1568 5.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4979 -0.2020 8.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3684 -0.7706 7.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4803 1.8153 7.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7757 4.8699 7.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3919 3.6235 6.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5688 4.6178 9.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5504 0.9603 9.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4593 0.9108 11.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5075 5.8921 9.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3392 2.0237 6.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Sc1ncnc2c1[nH]cn2
+ OpenBabel08191913533D
+
+ 14 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9527 0.0866 -0.0161 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3493 -1.3090 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7910 -2.5551 0.5814 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4979 -3.6799 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2298 -3.5542 2.5195 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6788 -2.2927 2.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3855 -1.1634 2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9501 -0.0798 2.7783 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5855 -0.5222 3.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4515 -1.8104 4.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9103 0.8869 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1067 0.1077 4.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc2c(c1)[nH]c1c2CC[N@@]2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC
+ OpenBabel08191913533D
+
+ 84 89 0 0 1 0 0 0 0 0999 V2000
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+ 44 84 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O
+ OpenBabel08191913533D
+
+ 31 32 0 0 1 0 0 0 0 0999 V2000
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+ 0.4571 -1.3440 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8259 -4.6380 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0640 -3.4691 -0.7325 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.5489 -3.7184 0.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9636 -4.5792 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1125 -4.2909 4.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9289 -5.8230 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8137 -1.6261 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6129 -1.3440 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9521 -4.8112 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3962 -5.5937 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0022 -4.6406 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8980 -3.2834 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2209 -3.8939 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1068 -4.0538 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4616 -5.0554 4.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6812 -3.7581 4.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5457 -3.6133 3.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3480 -7.2071 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 19 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 31 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Fc1c[nH]c(=O)[nH]c1=O
+ OpenBabel08191913533D
+
+ 12 12 0 0 0 0 0 0 0 0999 V2000
+ -2.3920 -0.7900 0.0050 F 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0590 -0.5390 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1900 -1.5300 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1730 -1.2770 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6440 0.0080 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8470 0.2840 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6950 1.0030 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6800 0.8540 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4290 1.8000 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5405 -2.5409 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8313 -2.0561 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0453 1.9610 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
+ OpenBabel08191913533D
+
+ 72 77 0 0 1 0 0 0 0 0999 V2000
+ 1.0797 -0.0160 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5731 1.3739 0.4072 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0135 2.2214 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0600 2.8374 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9211 3.6260 -0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.4635 2.8725 0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4763 2.2583 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0777 4.2004 -1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2744 5.5636 -0.8765 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 1.1438 4.8523 -0.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5464 3.6672 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9599 7.3973 -0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1166 7.9565 -1.0351 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8915 6.7468 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0155 8.8570 -0.2035 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.1611 10.0114 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2708 9.4924 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7026 8.5072 2.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9548 7.9468 2.1179 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 4.6321 8.1251 0.9546 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 5.7604 9.0553 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7085 8.2475 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7562 7.5405 2.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6347 7.1948 3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8677 6.7309 4.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9013 7.6921 4.8256 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.6341 7.9601 3.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1915 7.2721 5.9815 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2449 7.3749 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7231 -0.2924 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1497 -0.0160 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2429 1.0478 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6980 2.3141 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7435 2.2756 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3167 2.2661 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0262 2.6338 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5928 1.9663 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0964 6.1882 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5772 5.6758 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3684 2.9985 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1569 3.9692 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2201 3.1721 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7463 8.5599 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6654 7.0819 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3801 5.9413 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3932 11.0277 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4720 10.5692 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2904 9.9020 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.6285 9.6374 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7175 9.2954 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0745 8.9104 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3321 8.0351 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8347 6.5044 3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7330 8.1275 3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8573 7.7034 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6560 7.4951 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7326 6.1896 2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5479 6.4223 5.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2681 5.9195 3.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1597 8.3636 5.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7959 8.5585 3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0303 7.1212 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2082 8.0287 6.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2095 6.9454 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2260 8.3744 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4996 6.7895 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 31 1 0 0 0 0
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+ 30 70 1 0 0 0 0
+ 30 71 1 0 0 0 0
+ 30 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@]12[C@@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)C[C@@H]1O)CO3
+ OpenBabel08191913533D
+
+ 41 44 0 0 1 0 0 0 0 0999 V2000
+ 1.0840 -0.0292 -0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6107 1.1613 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1174 1.2309 1.9981 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.4876 2.6146 2.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.6457 3.0194 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8363 3.3831 1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9945 3.7879 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1902 3.9005 1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3343 0.3324 2.1474 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0028 -0.9372 1.6047 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0084 3.3847 3.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3738 3.5407 2.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7751 3.2165 3.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.1582 1.7434 2.8675 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.0150 0.7621 2.9534 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4283 -0.7005 2.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4858 3.1443 5.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3406 3.4739 4.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -2.2953 1.4118 1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5108 1.2886 3.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0840 -0.0292 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9674 2.0095 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4593 1.1613 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6176 3.8392 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8683 -0.8963 3.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3595 -1.4017 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1731 -0.7972 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0766 3.4638 6.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2988 3.3078 6.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5265 3.2265 3.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6078 3.9632 6.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1030 1.5835 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1391 1.1054 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
+ OpenBabel08191913533D
+
+ 52 56 0 0 1 0 0 0 0 0999 V2000
+ 1.0483 -0.0266 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5749 -0.0126 -1.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9180 1.0615 -2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0104 1.7831 -3.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5651 2.7127 -3.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8101 3.1478 -3.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6621 2.4312 -3.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1953 1.4223 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0869 0.7593 -1.3619 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6112 -0.2843 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0494 2.7342 -3.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9433 1.9964 -2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3105 3.2476 -5.0371 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1140 3.6274 -3.8781 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.3017 2.4824 -3.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1925 1.4758 -3.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9645 4.1224 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9336 4.8157 -2.9019 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.1075 5.7811 -3.4446 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.4351 5.0580 -3.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5148 3.9601 -4.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8392 3.5567 -4.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9014 3.9092 -4.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1443 3.2360 -4.1698 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2622 3.6470 -3.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8736 5.5021 -2.5124 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7399 4.9573 -3.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4965 5.4909 -2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3166 6.2739 -4.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6916 -0.9054 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6916 0.8418 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0669 1.6498 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.8445 0.0954 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4182 -0.6621 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6616 2.1095 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9027 0.9616 -2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9392 2.3622 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2531 3.9352 -5.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7290 3.8705 -4.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5235 4.7231 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9719 3.9364 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6646 5.5872 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2253 6.5982 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9907 2.9219 -5.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.4951 4.6671 -3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1041 3.0294 -3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3825 6.2623 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4267 5.5101 -5.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 51 1 0 0 0 0
+ 30 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O
+ OpenBabel08191913533D
+
+ 77 81 0 0 1 0 0 0 0 0999 V2000
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+ 43 77 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1cccc2c1c(=O)[nH][nH]c2=O
+ OpenBabel08191913533D
+
+ 20 21 0 0 0 0 0 0 0 0999 V2000
+ 1.0818 -0.0326 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3468 -0.9599 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3411 -2.0306 2.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6833 -2.1319 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7980 -1.5769 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1281 -1.6796 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3642 -1.1998 -1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0628 -2.7934 -0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7894 -2.7212 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5948 -3.2210 1.8752 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.5013 -2.2604 3.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0691 -2.0958 3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5152 -2.3731 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9234 -3.2535 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 13 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C
+ OpenBabel08191913533D
+
+ 49 52 0 0 1 0 0 0 0 0999 V2000
+ -0.2911 -0.0072 0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6066 0.2551 1.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.3537 1.8083 4.6635 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.4577 1.3075 3.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4978 1.4438 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7606 2.1315 2.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7803 2.2138 4.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.4736 2.8247 4.9637 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.5105 3.0319 6.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4881 0.6313 5.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8158 2.2953 6.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2625 4.7322 6.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8747 2.2441 4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9105 5.2641 4.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6053 3.6531 3.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.8276 4.1064 6.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.8724 4.8849 7.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5787 -0.1124 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8582 0.9762 6.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1700 -0.0836 5.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 49 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O
+ OpenBabel08191913533D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ 0.9627 0.0501 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4893 0.6996 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2726 0.8769 5.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0261 1.4842 3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6976 2.6924 4.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4584 3.8566 2.5673 I 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8593 3.1073 5.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.3737 2.3449 6.4996 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4467 1.3031 6.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7912 0.7825 7.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0198 -1.8177 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0808 1.0248 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6860 2.5392 7.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C
+ OpenBabel08191913533D
+
+ 27 28 0 0 1 0 0 0 0 0999 V2000
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+ 1.9953 -3.0035 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 24 1 0 0 0 0
+ 11 25 1 0 0 0 0
+ 11 26 1 0 0 0 0
+ 11 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C
+ OpenBabel08191913533D
+
+ 28 28 0 0 1 0 0 0 0 0999 V2000
+ -2.9272 -0.0237 2.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8009 -0.0116 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0571 1.0171 1.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2943 -1.1850 0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.2257 -1.1850 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7324 -0.5254 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1080 -0.2913 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4166 0.6834 -2.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0994 -0.0327 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3656 1.1662 -3.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7843 -1.0634 -0.8923 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8009 -2.4842 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1351 0.7773 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5824 -0.6416 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5824 -2.1928 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7678 -0.6606 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6745 0.5806 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1527 -0.2145 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3550 1.0229 -3.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7624 2.0103 -4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8043 -1.0634 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4443 -0.1916 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4443 -3.3102 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4443 -2.5727 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8709 -2.4842 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 27 1 0 0 0 0
+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(=O)[nH]c(=S)[nH]1
+ OpenBabel08191913533D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 0.9213 0.0546 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4146 1.4754 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8545 1.7295 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2785 2.9725 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4544 3.1729 1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5081 4.0107 0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7731 3.8304 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7094 5.1083 -0.2965 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2477 2.5411 -0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5646 -0.3314 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5646 -0.5596 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 0.0546 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5026 0.9128 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8641 4.9556 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1883 2.3802 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 9 15 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
+ OpenBabel08191913533D
+
+ 46 49 0 0 1 0 0 0 0 0999 V2000
+ 1.0438 0.0877 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2601 0.0877 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7801 0.0877 -0.0200 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.2534 1.3026 0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2867 -0.0413 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7801 1.1303 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2601 1.1303 -2.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.2363 0.1680 -1.1919 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.4919 0.4727 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7352 0.2940 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1245 3.5089 -3.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0559 4.9312 -2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1411 5.1341 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9611 4.1118 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0481 4.3808 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3194 5.6746 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4980 6.7051 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4178 6.4358 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7673 8.0390 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1138 0.0877 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9201 1.3874 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9301 -0.9568 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3567 -0.0413 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1367 1.0395 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1367 2.0458 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1222 0.8001 -3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2911 1.4819 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5446 0.3455 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1525 -0.1950 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0205 -0.3654 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2578 0.0339 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5525 1.9974 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1402 1.8000 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2959 2.4250 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3106 2.8101 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5592 3.3979 -3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1132 3.3061 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0300 5.6063 -3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9430 5.1210 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6822 3.5812 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1598 5.8785 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7853 7.2364 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1729 8.7837 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 3 0 0 0 0
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+ 3 2 1 1 0 0 0
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+ 21 45 1 0 0 0 0
+ 22 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
+ OpenBabel08191913533D
+
+ 32 34 0 0 1 0 0 0 0 0999 V2000
+ 1.0272 0.0681 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5538 -0.9539 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0605 -2.3025 0.4481 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.2699 -2.1721 1.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4563 -3.2989 2.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1130 -4.0506 2.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.4773 -3.6894 0.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9020 -4.6614 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2703 -5.4345 2.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8681 -2.8945 3.3868 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1705 -2.1321 4.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8620 -1.8784 5.3054 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0434 -2.4875 5.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0536 -3.1562 3.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1854 -3.8877 3.5952 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2460 -3.9443 4.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2405 -3.3130 5.6349 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1784 -2.5880 6.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2051 -1.9102 7.3524 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0272 0.0681 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9105 -0.7746 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5162 -0.9539 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9398 -2.3758 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2204 -3.9268 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5050 -3.7720 2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5924 -3.6731 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9011 -4.7034 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8328 -5.8119 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1838 -1.7687 4.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1119 -4.5003 4.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4004 -1.3640 7.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0283 -1.9861 7.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 31 1 0 0 0 0
+ 19 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCCC[C@@H]1SC[C@H]2[C@H]1NC(=O)N2
+ OpenBabel08191913533D
+
+ 32 33 0 0 1 0 0 0 0 0999 V2000
+ 1.0466 0.0626 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3366 -0.7604 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9721 -1.4969 1.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1834 -0.7604 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6900 0.6414 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1834 1.6003 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6901 1.1576 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2101 1.1576 -1.1534 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.6876 2.4098 -0.8878 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6838 2.4064 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0778 1.0323 0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.7152 0.3186 -0.0906 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -4.0745 -1.1484 -0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.2344 -1.3706 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5849 -2.4217 1.7441 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7288 0.3973 1.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0466 0.0626 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5400 -1.0720 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5400 -1.4355 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7600 0.6414 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3334 0.9530 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5401 2.5871 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1134 1.6003 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3334 1.8327 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3334 0.1708 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5216 0.8097 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3574 2.8120 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5076 3.0078 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9228 0.9382 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9377 0.2398 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7695 -1.8071 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.2842 0.8218 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 16 1 0 0 0 0
+ 16 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N
+ OpenBabel08191913533D
+
+ 23 24 0 0 0 0 0 0 0 0999 V2000
+ 0.9337 0.0651 0.0370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7137 0.0651 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3880 -1.1235 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7844 -1.1264 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5533 -2.3710 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8523 -2.3325 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5709 -1.1366 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9529 0.0634 0.0673 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3520 0.6801 -1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4115 0.8125 1.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4852 0.1006 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7763 1.3012 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3991 1.2733 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4725 2.8281 0.0234 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8208 3.6409 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8413 3.6304 -1.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7468 2.4824 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8486 -2.0476 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3928 -3.2559 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5904 -1.1701 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2973 2.2358 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5010 1.9477 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2246 3.3586 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 13 2 0 0 0 0
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+ 17 22 1 0 0 0 0
+ 17 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O
+ OpenBabel08191913533D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
+ 1.0936 -0.0248 -0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6202 -0.5477 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1269 0.3149 -2.4019 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 4.3737 1.3312 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5248 -0.2065 1.9584 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4498 -0.5477 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1063 1.2859 -3.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3018 0.2548 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5832 0.2045 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2908 4.4295 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 15 28 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N
+ OpenBabel08191913533D
+
+ 51 53 0 0 1 0 0 0 0 0999 V2000
+ 0.9995 -0.0782 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2895 0.3604 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2305 0.3604 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7372 1.2643 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2305 0.7531 -1.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.7372 -0.6620 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4678 -0.9216 -2.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3941 -1.6938 -0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7205 1.6272 -2.3153 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7652 2.3319 -3.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1889 3.0876 -4.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5871 -0.6357 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5871 0.7203 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8072 1.2643 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3805 2.2604 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1605 0.7531 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7275 -2.6247 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.9557 -0.2657 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5529 0.1131 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2684 0.6747 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5222 2.5872 -3.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2353 3.6357 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8950 0.8485 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7122 2.4528 2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6290 3.8710 4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4307 5.6186 4.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 30 32 1 0 0 0 0
+ 31 49 1 0 0 0 0
+ 32 50 1 0 0 0 0
+ 32 51 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H](Cc1ccc(c(c1)O)O)N
+ OpenBabel08191913533D
+
+ 25 25 0 0 1 0 0 0 0 0999 V2000
+ -0.8104 -2.0444 0.8559 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8197 -1.3357 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0048 -1.2958 0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3130 -0.6482 -1.1055 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.7136 -1.9911 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.2603 -3.3584 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7308 -2.1208 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2563 -3.5147 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8030 0.7374 -1.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0322 -2.5122 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6697 -1.1728 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5636 -0.4805 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5636 0.1295 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5079 -3.0819 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4457 -5.2570 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1036 -1.2457 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6193 -2.7183 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9640 -5.8548 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8230 0.7374 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4630 1.2374 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 24 1 0 0 0 0
+ 14 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1c[nH]c(=S)[nH]c1=O
+ OpenBabel08191913533D
+
+ 15 15 0 0 0 0 0 0 0 0999 V2000
+ 1.0036 -0.0661 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4969 -0.1464 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2304 -1.4069 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0601 -1.4817 -3.3517 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1258 -0.3964 -4.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3098 -0.4834 -5.6509 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1672 0.8481 -3.4011 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2993 0.9636 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5260 2.1063 -1.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6469 -0.9100 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6469 0.8345 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0736 -0.0661 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1604 -2.2895 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0823 -2.3875 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5312 1.6660 -3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 7 15 1 0 0 0 0
+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/C(=O)O[C@H]1C[C@H]2[C@]3([C@]1(C)[C@@]1(C)CC(=O)C(=C[C@@H]1O2)C)CO3
+ OpenBabel08191913533D
+
+ 48 51 0 0 1 0 0 0 0 0999 V2000
+ -0.7206 1.0901 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3535 1.1640 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3750 2.3604 2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0080 2.4343 3.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0281 3.5520 4.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5191 -2.2907 3.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.8776 -2.3005 5.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6728 -1.7037 2.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3151 -1.6940 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2909 -0.9519 1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0014 -2.9984 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9634 -4.1995 3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2615 -3.6642 3.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.0228 -3.7206 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3050 -3.5902 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6343 -0.4482 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1086 -0.4780 1.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9657 2.0689 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5637 0.4434 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0783 0.2750 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6503 3.2494 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1737 0.8755 3.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1676 -2.8954 5.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8610 -1.2994 5.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8566 -2.7133 5.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7403 -1.7102 2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6661 -0.9415 3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6775 -4.5588 4.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1244 -4.2570 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4488 -4.6463 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1982 -3.1410 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4947 -3.3988 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1835 -0.2560 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0689 0.2762 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 23 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C
+ OpenBabel08191913533D
+
+ 72 74 0 0 1 0 0 0 0 0999 V2000
+ -0.6021 -8.1997 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.5393 -3.7684 0.9048 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.0799 -1.7606 0.6016 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 1.1937 0.8791 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4354 -7.9138 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3588 -8.9553 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2208 -7.2744 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N[C@@H](C(=O)O)Cc1ccccc1
+ OpenBabel08191913533D
+
+ 23 23 0 0 1 0 0 0 0 0999 V2000
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
+ OpenBabel08191913533D
+
+ 48 51 0 0 1 0 0 0 0 0999 V2000
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+ 22 48 1 1 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][n+]1c[nH]c2-c(c1N)ncn2
+ OpenBabel08191913533D
+
+ 16 17 0 0 0 0 0 0 0 0999 V2000
+ 0.9359 0.0767 0.0025 O 0 5 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CO[C@H]([C@H]1Cc2cc3cc(O[C@H]4C[C@H](O[C@H]5C[C@H](O)[C@H]([C@@H](O5)C)OC)[C@@H]([C@@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@H](O[C@@H]2C[C@H](O[C@@H]3O[C@@H](C)[C@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@@H](O2)C)O)[C@@H]([C@@H](O1)C)O)O)O)C)C(=O)[C@@H]([C@@H](O)C)O
+ OpenBabel08191913533D
+
+165172 0 0 1 0 0 0 0 0999 V2000
+ -4.5613 6.4994 8.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
+ OpenBabel08191913533D
+
+ 62 65 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O
+ OpenBabel08191913533D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2[N@@]3C[C@H](CC2)C)C)C1)C
+ OpenBabel08191913533D
+
+ 72 77 0 0 1 0 0 0 0 0999 V2000
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+ 29 72 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
+ OpenBabel08191913533D
+
+ 69 72 0 0 1 0 0 0 0 0999 V2000
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+ 29 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C
+ OpenBabel08191913533D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 15 39 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]([C@H]1OC(=O)C(=C1O)O)O
+ OpenBabel08191913533D
+
+ 20 20 0 0 1 0 0 0 0 0999 V2000
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+ 0.3706 -0.2625 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5428 -1.0796 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0243 0.5899 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9424 -2.0406 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 10 18 1 0 0 0 0
+ 11 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1n[nH]c(=O)[nH]c1=O
+ OpenBabel08191913533D
+
+ 14 14 0 0 0 0 0 0 0 0999 V2000
+ 0.9474 0.0345 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4407 0.9820 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1529 0.5498 -2.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4219 1.4013 -3.1437 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1406 2.6892 -3.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4205 3.4742 -3.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8565 1.0557 -3.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6686 4.1854 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O
+ OpenBabel08191913533D
+
+ 28 29 0 0 1 0 0 0 0 0999 V2000
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+ 0.5653 1.0852 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.1628 1.5611 3.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1791 0.6217 4.0714 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.8627 -0.4692 3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0895 -1.2222 1.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5243 0.0675 3.8612 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0571 -0.6895 2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4394 -0.9311 2.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1817 -0.7105 3.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4339 -0.9203 3.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6024 -0.2418 4.9561 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2885 0.2860 4.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8446 0.9571 5.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5047 1.0852 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1871 1.0943 5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5355 -1.4013 4.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7756 -0.7809 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4106 -1.0712 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8821 -1.2968 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1241 -0.2805 5.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N
+ OpenBabel08191913533D
+
+ 31 33 0 0 1 0 0 0 0 0999 V2000
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+ 0.4432 0.6126 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3952 2.2792 -2.5602 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3115 3.8260 -4.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2561 4.5805 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0978 3.4313 -3.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7010 5.0680 -8.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H](O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N
+ OpenBabel08191913533D
+
+ 46 47 0 0 1 0 0 0 0 0999 V2000
+ -2.7944 0.1050 2.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6522 0.0970 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8958 1.1168 1.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1456 -1.0872 0.5833 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.6522 -0.9804 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 25 46 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2.OC(=O)/C=C\C(=O)O
+ OpenBabel08191913533D
+
+ 48 49 0 0 1 0 0 0 0 0999 V2000
+ 1.0722 0.0352 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5822 0.8765 1.0418 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4146 2.1609 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4918 3.6174 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5414 2.7187 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8464 3.2416 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0027 5.3384 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7284 4.8959 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.8923 -0.0209 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1323 -1.2946 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3696 1.6846 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6385 2.6730 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0204 4.8775 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1314 6.3379 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0179 -0.0709 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7471 2.0155 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9623 -0.0209 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 26 48 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CCC(=O)O.CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C
+ OpenBabel08191913533D
+
+ 56 56 0 0 1 0 0 0 0 0999 V2000
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+ -1.1769 0.4924 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 28 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.Nc1ccc(c(c1)C)N
+ OpenBabel08191913533D
+
+ 26 25 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[n+]1cccc(c1)OC(=O)N(C)C.Br
+ OpenBabel08191913533D
+
+ 28 27 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[n+]1c2ccccc2nc2c1cccc2.CCOS(=O)(=O)O
+ OpenBabel08191913533D
+
+ 42 43 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 3 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC[C@@H](NCCN[C@@H](CO)CC)CO.Cl.Cl
+ OpenBabel08191913533D
+
+ 42 39 0 0 1 0 0 0 0 0999 V2000
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+ 16 42 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1C2=C(C)C3([C@@](C(=O)C2=CC1(C)C)(C)O)CC3
+ OpenBabel08191913533D
+
+ 38 40 0 0 1 0 0 0 0 0999 V2000
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+ -1.6745 -1.9756 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7652 -4.2834 -4.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@]1(C)C=C2C(=C(C)C3([C@@](C2=O)(C)O)CC3)[C@H]1O
+ OpenBabel08191913533D
+
+ 39 41 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ccc2c(c1N)cccc2.Cl
+ OpenBabel08191913533D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ -0.7039 -0.8144 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2.Cl
+ OpenBabel08191913533D
+
+ 43 45 0 0 1 0 0 0 0 0999 V2000
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+ 22 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C
+ OpenBabel08191913533D
+
+ 68 71 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1=NS(=O)(=O)c2c1cccc2.[Na+]
+ OpenBabel08191913533D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
+ 1.0168 0.0651 0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3068 -1.0704 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5425 -2.4145 -0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4983 -3.2093 -0.7959 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1232 -4.1978 -1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2947 -4.0148 0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3955 -2.2442 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8958 -0.9551 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5574 0.1435 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6895 -0.0892 -2.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1193 -1.3866 -2.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4746 -2.4108 -2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0546 -0.0067 -0.0835 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0168 0.0651 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2035 1.1388 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2229 0.7295 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9904 -1.5654 -3.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8369 -3.4020 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 18 1 0 0 0 0
+M CHG 1 13 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)N(C(=N)NN=O)CCC
+ OpenBabel08191913533D
+
+ 21 20 0 0 0 0 0 0 0 0999 V2000
+ 0.9074 -0.0081 -0.0369 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2774 -0.0081 -0.0369 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.8905 -0.9530 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9874 1.0863 -0.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2524 2.2192 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9102 3.2331 -1.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7824 2.2192 -1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0724 1.1248 -0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6855 0.1799 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4574 1.0863 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9641 1.0148 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4574 -0.2605 1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9302 3.2331 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2724 3.0053 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 0.2389 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 1.9840 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0341 1.0148 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6074 1.8622 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 -1.1079 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8141 -0.3109 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3874 -0.2605 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN(CC[C@H](c1ccccn1)c1ccccc1)C.OC(=O)/C=C\C(=O)O
+ OpenBabel08191913533D
+
+ 50 50 0 0 1 0 0 0 0 0999 V2000
+ -3.9818 0.2379 2.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6925 0.8307 2.3618 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7085 0.5957 3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5361 -0.8999 3.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0294 -1.5366 2.3542 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.5360 -0.7431 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8995 -0.6215 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3843 0.1129 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4539 0.7081 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1130 0.5565 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6431 -0.1626 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5361 -2.9668 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8992 -3.1970 2.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2399 -4.5561 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4284 -5.5725 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1022 -5.2717 2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6772 -3.9669 2.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2205 0.2122 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0013 0.0991 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2913 0.8137 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9268 1.4533 -1.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2287 0.8137 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9089 0.1291 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1489 -0.6358 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7843 -1.2754 1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2711 -0.6358 1.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3253 0.6881 3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8604 -0.8149 2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6980 0.4089 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7700 1.0272 3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0520 1.0459 4.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8198 -1.0709 4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4745 -1.3314 3.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0406 -1.5366 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5789 -1.0859 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4350 0.2134 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7756 1.2769 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4090 1.0400 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6286 -2.4178 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2234 -4.7756 2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7892 -6.5774 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3852 -6.0637 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3553 -3.7549 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0991 -0.8406 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9367 0.3832 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2820 0.6437 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0013 0.0991 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7637 1.3522 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9789 0.1291 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7711 -1.1391 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
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+ 23 49 1 0 0 0 0
+ 24 25 2 0 0 0 0
+ 24 26 1 0 0 0 0
+ 26 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
+ OpenBabel08191913533D
+
+ 29 28 0 0 0 0 0 0 0 0999 V2000
+ 3.3440 -0.6260 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0580 -0.1710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0420 -1.0910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3120 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4190 -1.4990 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7000 -1.0220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9520 0.3530 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9140 1.2310 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5700 0.7740 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5180 1.6660 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7950 1.2130 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1683 2.3906 0.0872 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1166 3.2968 -1.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0547 3.2435 1.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6502 1.5376 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6561 0.9627 -0.0333 S 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9032 1.8355 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8832 1.7919 -1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7360 -0.3631 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0586 -0.0651 0.0483 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.9202 -0.0166 0.0579 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.1043 0.0234 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2552 -2.1394 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2513 -2.5556 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5198 -1.7092 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1131 2.2823 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3340 2.7200 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4089 2.1882 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6775 -0.0262 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 1 0 0 0 0
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+ 3 4 2 0 0 0 0
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+ 19 29 1 0 0 0 0
+M CHG 2 20 1 21 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C
+ OpenBabel08191913533D
+
+ 32 34 0 0 1 0 0 0 0 0999 V2000
+ -4.0110 0.9440 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9870 0.2950 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8760 -1.1360 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6810 -1.7440 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4670 -0.9940 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5780 0.4010 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 1.0130 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5260 1.2380 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7670 0.6300 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9160 -0.7570 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8180 -1.5720 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3900 -1.0560 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0260 0.3390 0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 2.9320 1.3140 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7146 0.4774 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7488 -0.4900 1.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3095 1.8706 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7012 0.2580 2.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7658 -1.7303 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6368 -2.8131 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4233 2.3010 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9332 -2.6358 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6836 -1.7451 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6875 -1.5098 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7653 0.4988 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3575 -1.4066 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5302 2.5995 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7942 1.9680 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0228 2.0250 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9219 0.9869 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2825 -0.7227 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1860 0.3554 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 16 26 1 0 0 0 0
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+ 17 28 1 0 0 0 0
+ 17 29 1 0 0 0 0
+ 18 30 1 0 0 0 0
+ 18 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+]
+ OpenBabel08191913533D
+
+ 38 35 0 0 0 0 0 0 0 0999 V2000
+ 1.0137 0.0373 -0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3037 -1.0763 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9392 -2.0729 0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2163 -1.0763 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7063 0.0605 1.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1763 0.0605 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6829 -1.2371 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4136 -1.2090 2.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3399 -2.4808 1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2163 -0.0576 2.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7229 -1.3552 3.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2329 -2.4921 2.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7229 -3.7470 3.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2429 -3.7470 3.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8784 -4.6498 2.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9529 -2.7383 3.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7229 -2.3739 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2429 -2.3739 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8784 -1.3773 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9529 -3.4875 1.5601 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0774 -0.0330 0.0541 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0505 0.0663 -0.0553 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0137 0.0373 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5729 -0.9903 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5729 -1.9898 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5330 0.8880 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5329 0.1465 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6732 -3.3345 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1463 -0.0576 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5729 0.7699 3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3663 -1.4412 4.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7929 -1.3552 3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3663 -4.5745 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3663 -3.8330 4.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9529 -2.7383 3.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3663 -1.4605 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3663 -3.2014 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9529 -3.4875 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 18 20 1 0 0 0 0
+ 20 38 1 0 0 0 0
+M CHG 2 21 1 22 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N.OCCS(=O)(=O)O.OCCS(=O)(=O)O
+ OpenBabel08191913533D
+
+ 75 74 0 0 0 0 0 0 0 0999 V2000
+ 0.9310 -0.0723 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1960 -0.6291 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1197 -0.6291 -1.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccccc1.Cl
+ OpenBabel08191913533D
+
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC[C@@H](C(=O)O)N.[Na+]
+ OpenBabel08191913533D
+
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+M CHG 1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.COc1cc2N(C)[C@H]3[C@@]4(c2cc1[C@]1(C[C@H]2C[N@@](CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CC[N@@]1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
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+ 64124 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)O.[Na+]
+ OpenBabel08191913533D
+
+ 7 5 0 0 0 0 0 0 0 0999 V2000
+ 1.0274 -0.0656 -0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3174 0.6131 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 5 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N/N=c/1\sc2c(n1C)cccc2.Cl
+ OpenBabel08191913533D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
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+ 13 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1c2N(C)[C@@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O
+ OpenBabel08191913533D
+
+ 50 54 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H](C(=O)NNCc1ccc(c(c1O)O)O)N.Cl
+ OpenBabel08191913533D
+
+ 35 34 0 0 1 0 0 0 0 0999 V2000
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+ -3.4281 1.5547 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19 35 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCCCCCCCCOS(=O)(=O)O.[Na+]
+ OpenBabel08191913533D
+
+ 44 42 0 0 0 0 0 0 0 0999 V2000
+ 1.0823 -0.0513 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5477 6.5122 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3277 8.5620 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9010 7.9278 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1210 9.4389 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1210 7.8081 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5110 5.9185 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 18 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
+ OpenBabel08191913533D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+ -1.1373 1.1494 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6863 1.8746 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7348 0.6967 -3.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3287 -0.3770 -2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7455 -0.2040 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2293 -1.3698 -0.7486 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3382 -2.7132 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0616 -3.7228 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1605 -3.4349 0.6481 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8477 -5.0037 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3232 -5.2205 -2.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6807 -4.1637 -3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7344 -2.9091 -2.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0123 -1.5341 -3.3503 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0511 -0.0670 -0.0538 Na 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.4940 0.3302 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7192 3.1307 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2213 2.6833 -3.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0736 0.5883 -4.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4672 -1.3663 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7955 -1.2466 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1306 -5.8560 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3971 -6.1719 -2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1281 -4.3159 -3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 20 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N1[C@H]([C@H]1c1ccccc1)c1ccccc1
+ OpenBabel08191913533D
+
+ 28 30 0 0 1 0 0 0 0 0999 V2000
+ -0.0290 0.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7510 -0.4660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.7790 -0.4170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -1.4965 -0.9290 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8145 -1.0965 -2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6568 -1.1940 -3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9476 -1.4688 -3.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5495 -1.3506 -2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8075 -1.1254 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0480 1.4716 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4932 -0.9269 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3237 -0.7085 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6234 -2.6076 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.0074 -0.4659 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1705 0.5957 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2526 -1.1475 -2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2174 -1.0341 -4.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4932 -1.7678 -4.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6136 -1.4348 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2904 -1.1083 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O.[Na+].[Na+]
+ OpenBabel08191913533D
+
+ 39 40 0 0 0 0 0 0 0 0999 V2000
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+ 0.3832 -1.1852 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1368 -1.1852 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8162 -2.1663 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1953 -2.2411 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8823 -1.2844 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1529 -0.3073 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7881 -0.2447 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7488 -1.2371 -2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3369 -2.2697 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7061 -2.4648 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -5.4308 -1.7251 -2.4636 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8379 -0.5405 -3.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5071 0.2643 -3.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4828 -0.3596 -2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6255 1.2079 -3.7712 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6947 -1.3002 -2.6627 Br 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3413 -2.8093 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7178 -3.1349 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.6520 0.4191 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4828 2.7873 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1480 -3.3990 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 39 1 0 0 0 0
+M CHG 2 30 1 31 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)nc2N.O
+ OpenBabel08191913533D
+
+ 36 37 0 0 1 0 0 0 0 0999 V2000
+ 0.9931 0.0918 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5197 0.3372 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0264 1.6886 -1.8321 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.0458 3.8321 -2.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -0.5564 3.4654 -4.3994 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7406 2.8691 -4.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4492 3.1800 -5.4258 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7141 3.9970 -6.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4750 4.1764 -5.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9186 4.6452 -7.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1838 4.4877 -8.1541 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1038 3.7124 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0736 2.2266 -3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.9254 3.9020 -7.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3200 4.9641 -9.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7321 -0.4828 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 21 35 1 0 0 0 0
+ 21 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC.Cl
+ OpenBabel08191913533D
+
+ 50 51 0 0 1 0 0 0 0 0999 V2000
+ 1.6465 1.1852 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9427 1.0613 1.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1070 2.0410 2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8439 2.6741 4.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4468 2.2745 6.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8091 1.4197 6.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.5267 -0.1876 5.3358 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3950 -1.0140 6.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1138 -0.7056 7.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3904 0.7644 7.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6802 1.7285 7.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8075 3.0322 7.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7603 3.4104 8.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0314 4.7809 8.8437 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4716 2.4112 9.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3083 1.1000 8.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3924 2.7333 10.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8921 3.9631 4.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0827 3.3271 2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8494 6.0092 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9152 -0.0001 -0.0529 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2412 1.7160 6.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2567 3.1537 6.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5369 0.3849 6.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7123 0.7989 5.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2003 -2.0488 5.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4197 -0.7977 5.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0891 -0.9219 7.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7458 -1.3071 8.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0813 3.7625 7.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7595 5.0371 9.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9263 0.3426 9.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9164 2.0082 10.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9008 4.7088 5.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2580 2.1456 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5232 2.0637 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4567 3.1836 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7837 5.7021 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0481 5.5230 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7454 7.0696 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2452 -0.0001 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 1 28 1 0 0 0 0
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+ 26 50 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)C1=NN(C(=O)[C@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O.[Na+].[Na+].[Na+]
+ OpenBabel08191913533D
+
+ 46 45 0 0 1 0 0 0 0 0999 V2000
+ 0.9424 0.0562 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2324 0.5156 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2876 0.5156 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0042 0.0943 -2.0709 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3516 0.2805 -1.7608 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5449 0.7786 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.8506 -2.0060 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5212 -2.9354 -6.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 46 1 0 0 0 0
+M CHG 3 32 1 33 1 34 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
+ OpenBabel08191913533D
+
+ 94 97 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cc(ccc1N)c1ccc(c(c1)OC)N.Cl.Cl
+ OpenBabel08191913533D
+
+ 38 37 0 0 0 0 0 0 0 0999 V2000
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+ -1.3827 -1.6754 -8.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9854 1.3600 -4.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5678 1.6390 -8.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.3807 0.3737 -7.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7857 2.0477 -7.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4616 0.2729 -8.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5064 -0.9439 -9.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C.Cl
+ OpenBabel08191913533D
+
+ 59 61 0 0 1 0 0 0 0 0999 V2000
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+ 34 59 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.O=CN1c2cc(OC)c(cc2[C@]23[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3[N@@](CC2)CC=C1)CC)[C@]1(C[C@H]2C[N@@](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC
+ OpenBabel08191913533D
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+ 65123 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C
+ OpenBabel08191913533D
+
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+ 38 67 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNc1nc(NC(C)C)[nH]c(=O)n1
+ OpenBabel08191913533D
+
+ 29 29 0 0 0 0 0 0 0 0999 V2000
+ 0.9668 0.0522 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4602 1.4718 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0051 3.0081 -1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3898 3.8285 -5.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.6590 4.3220 -3.3345 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8797 4.2716 -1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8525 4.8485 -1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9884 3.5823 -1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6098 1.4718 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8168 1.8520 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.1087 4.9966 -5.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2998 6.2968 -7.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1702 6.3779 -6.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4774 2.8853 -6.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6538 4.2471 -7.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1935 3.2883 -7.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3109 4.8269 -3.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 14 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@@H]2C[C@@]34[C@@H]5[C@H]1[C@@]1(C(=C2O)C(=O)c2c(C1=O)c(O)c(cc2O)C)C[C@@H]([C@H]5O)C(=C3C(=O)c1c(C4=O)c(O)c(cc1O)C)O
+ OpenBabel08191913533D
+
+ 70 77 0 0 1 0 0 0 0 0999 V2000
+ 1.0523 0.0752 0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5790 1.0630 0.9437 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -0.4730 -0.4371 2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7002 3.1260 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0168 2.5940 0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3143 -0.6959 4.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7464 1.7961 4.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5961 2.0307 3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4373 3.0795 2.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4873 2.8977 4.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1466 4.1884 4.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5643 2.7475 5.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1370 6.1866 2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2039 7.5224 1.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4661 8.3231 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0523 0.0752 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3999 0.9510 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.6451 4.0450 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1006 1.7020 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.7754 3.1366 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6791 4.9857 4.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7291 1.3440 6.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9634 -1.7026 5.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7233 4.6492 6.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7957 4.4360 4.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1475 3.6492 6.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.0871 6.0858 3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 44 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ON1CN(Cl)CN(C1)Cl.[K+]
+ OpenBabel08191913533D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
+ 1.0777 0.0234 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6210 -1.0448 -0.7847 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5590 -1.9271 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5490 -3.5454 -1.7084 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8439 -3.4625 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9174 -2.6423 1.1088 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1138 -1.9154 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1037 -3.6953 2.2143 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0657 0.0751 0.0063 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.0777 0.0234 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9845 -2.6498 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1058 -1.3183 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5919 -3.9400 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2730 -4.2053 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7361 -1.3006 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7227 -2.6325 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 10 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(ccc1N)/N=N/c1ccccc1C.Cl
+ OpenBabel08191913533D
+
+ 34 34 0 0 0 0 0 0 0 0999 V2000
+ 1.8640 1.4950 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5630 0.7440 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6790 1.3670 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8830 0.6740 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8440 -0.6900 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6440 -1.3590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5560 -0.6570 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7720 -1.3500 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1652 1.3920 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1825 2.6627 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4040 3.3461 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4222 4.7364 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6145 5.4189 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.8029 4.7480 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7750 3.3589 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6002 2.6169 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5714 1.1153 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9525 0.0562 -0.0677 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3910 1.2283 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4583 1.2442 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6687 2.5470 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7102 2.4353 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7584 -1.2450 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6328 -2.4289 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7771 -2.3687 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6528 -0.8362 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5001 5.2792 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6112 6.4886 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7322 5.2777 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7062 2.8338 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0668 0.8066 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0537 0.7311 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5731 0.7394 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2825 0.0562 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 17 33 1 0 0 0 0
+ 18 34 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+C[N+]1(C)CCOCC1.Cl
+ OpenBabel08191913533D
+
+ 24 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0522 0.0427 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5622 0.5042 -1.3807 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.4854 -0.1206 -2.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1621 0.0432 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6087 0.7384 -3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5635 2.2525 -2.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1216 2.7482 -2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5216 2.3198 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0285 0.0786 -0.0549 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6955 -0.9491 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.1222 0.0427 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4834 0.2100 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4358 -1.1848 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.7893 0.3451 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2340 -1.0177 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6104 0.4415 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9545 0.4580 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4305 2.3261 -3.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1101 3.8158 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0536 2.6980 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9 24 1 0 0 0 0
+M CHG 1 2 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C(O)[C@H]4[C@H]([C@@H]3[C@H]3[C@@H]([C@@H]1C(=C1[C@@]43C(=O)c3c(C1=O)c(O)cc(c3)C)O)O)O)C2=O
+ OpenBabel08191913533D
+
+ 62 69 0 0 1 0 0 0 0 0999 V2000
+ 0.9628 -0.0692 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4561 0.9508 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1646 0.5977 -2.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4260 1.5677 -3.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0550 1.2089 -4.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0813 2.8953 -2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9191 4.6708 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3637 5.3181 -3.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2848 9.3854 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1926 9.2617 -2.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9116 11.5814 -3.9195 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -1.2476 1.9090 -4.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0943 9.6911 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.2501 11.8689 -4.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8275 10.3421 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3373 7.3700 -2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 39 40 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C.Cl
+ OpenBabel08191913533D
+
+ 69 72 0 0 1 0 0 0 0 0999 V2000
+ -6.7282 2.6823 2.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5533 1.5686 2.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3091 0.3122 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0639 0.3110 4.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9797 -0.8784 4.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.1394 -2.0934 4.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3861 -2.1064 2.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.4723 -0.8897 2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.7338 -0.8934 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8143 0.2044 0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.9010 -2.1722 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8151 -3.3892 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.5565 -3.3857 2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.9758 -4.5906 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.8904 -5.8213 0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2210 -4.5940 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3028 -3.4091 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1460 -2.1930 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -8.5560 -3.3479 -3.5843 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -7.3261 -3.0956 -4.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6590 -4.1728 -3.6065 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -7.3654 -5.4902 -3.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5936 -6.6485 -3.3034 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -5.1462 -6.6223 -3.8000 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.5573 -5.3597 -3.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -5.2091 -4.2429 -4.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6899 -5.1792 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.1248 -6.8147 -5.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1239 -4.6722 -4.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.2172 -5.8057 -3.5947 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -6.8631 -5.5049 -3.8988 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -9.2297 -8.0316 -3.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0782 -7.3394 -5.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -7.0597 3.5359 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -6.7905 -0.8664 5.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0738 -3.0131 4.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.0050 -6.6858 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.1260 -0.1004 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.2554 -2.5646 -3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6754 -4.0178 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3661 -5.4703 -3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3935 -5.6209 -5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0494 -7.5770 -3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1012 -7.2816 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.1831 -5.6255 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5916 -7.4043 -3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5383 -5.3728 -3.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1959 -5.9854 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2416 -4.2516 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7257 -5.1737 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3229 -7.2851 -5.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.1637 -4.6722 -5.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -10.1145 -4.8094 -3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -9.3762 -6.2977 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6579 -6.6128 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6669 -5.9135 -4.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.5137 -6.6171 -6.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.0131 -7.2378 -5.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -8.3467 -8.3237 -6.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4049 0.0656 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 38 68 1 0 0 0 0
+ 39 69 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N
+ OpenBabel08191913533D
+
+ 28 28 0 0 1 0 0 0 0 0999 V2000
+ -2.8923 0.3363 2.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6658 0.2205 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8455 1.1911 1.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1591 -1.0208 0.6703 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 0.9642 -2.1378 -0.6198 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3609 -3.8136 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8664 -3.9866 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0961 -5.3052 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4241 -6.3672 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7465 -6.1287 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1032 -4.8538 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3175 -4.6394 -1.4585 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.6789 -3.3708 -1.8286 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -0.9086 -7.7324 0.6245 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -1.9633 -7.9083 1.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1816 -8.8081 0.1872 O 0 5 0 0 0 0 0 0 0 0 0 0
+ -1.6491 -1.0211 -0.7157 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1106 1.1816 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5158 -1.8943 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7175 -1.3511 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5764 -3.1951 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8680 -5.4520 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3941 -6.9467 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6691 -1.0211 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3091 -0.1884 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 19 28 1 0 0 0 0
+M CHG 4 13 1 15 -1 16 1 18 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O
+ OpenBabel08191913533D
+
+ 44 45 0 0 1 0 0 0 0 0999 V2000
+ -2.0820 0.0010 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3450 -0.0070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3290 -1.2190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7230 -1.1990 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4070 0.0060 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7120 1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3210 1.2070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9265 0.0115 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3736 -0.6543 1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.7344 1.7307 2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9101 3.8317 2.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 25 -1 26 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C
+ OpenBabel08191913533D
+
+ 38 38 0 0 0 0 0 0 0 0999 V2000
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+ -5.7933 1.6610 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8614 1.6608 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8142 0.1477 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC.Cl
+ OpenBabel08191913533D
+
+ 70 73 0 0 1 0 0 0 0 0999 V2000
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+ 40 70 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+On1nnc2c1cccc2.O
+ OpenBabel08191913533D
+
+ 18 18 0 0 0 0 0 0 0 0999 V2000
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+ -0.2419 0.8191 3.1108 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0980 -0.1584 2.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7183 -0.5845 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4546 -1.6170 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4952 -2.1734 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8562 -1.7576 2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0485 -2.9602 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4852 -0.4744 4.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 18 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(P1(=O)OCC(=O)CO1)CCCl
+ OpenBabel08191913533D
+
+ 27 27 0 0 0 0 0 0 0 0999 V2000
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+ -0.2075 1.5179 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 14 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O
+ OpenBabel08191913533D
+
+ 55 57 0 0 0 0 0 0 0 0999 V2000
+ 2.4380 -0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0180 -0.0020 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1080 1.2200 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8140 -0.0100 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1.Cl
+ OpenBabel08191913533D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
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+ 20 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C
+ OpenBabel08191913533D
+
+ 64 67 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[n+]1c2ccccc2nc2c1cccc2.COS(=O)(=O)O
+ OpenBabel08191913533D
+
+ 36 37 0 0 0 0 0 0 0 0999 V2000
+ 0.9422 -0.0717 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NC(=N)C(/N=N/C(C(=N)N)(C)C)(C)C.Cl.Cl
+ OpenBabel08191913533D
+
+ 36 33 0 0 0 0 0 0 0 0999 V2000
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+ -0.5820 1.7026 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5820 3.0179 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 36 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCC[N+](CCCl)(C)[O-].Cl
+ OpenBabel08191913533D
+
+ 22 20 0 0 0 0 0 0 0 0999 V2000
+ 1.0655 -0.0358 0.0665 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8455 -0.0358 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3522 -0.0963 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8622 -1.3247 2.1400 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.3522 -2.4946 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8722 -2.4946 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4655 -2.5654 3.0738 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3522 -1.3831 3.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4922 -1.3247 2.1400 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.9841 -0.0560 0.0813 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2022 -0.8874 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2022 0.8583 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4222 -0.0963 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9955 0.7553 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9955 -3.3888 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9955 -2.4521 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2289 -3.3462 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2289 -1.6005 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9955 -0.5315 4.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9955 -2.2773 3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4222 -1.3831 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3141 -0.0560 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 11 1 0 0 0 0
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+ 10 22 1 0 0 0 0
+M CHG 2 4 1 9 -1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N/N=C/1\N=NC=C2[C@@H]1C=CC=C2.Cl
+ OpenBabel08191913533D
+
+ 22 22 0 0 1 0 0 0 0 0999 V2000
+ 0.9383 0.0614 -0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2283 -0.9306 -0.7762 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0652 -0.7366 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5609 -0.9884 -1.8448 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2881 -0.0808 -2.4819 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5390 1.1654 -1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0238 1.4086 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2875 0.4427 -0.0246 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.9762 6.0009 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2401 5.0415 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0000 3.7047 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2639 2.7454 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9668 0.0531 -0.0779 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4283 0.7739 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9583 0.0614 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1276 1.9069 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6986 -0.0885 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5108 6.8794 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8302 5.2280 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4100 3.5183 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8540 2.9318 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2968 0.0531 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 21 1 0 0 0 0
+ 13 22 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCNC(=O)CC[C@@H](C(=O)O)N
+ OpenBabel08191913533D
+
+ 26 25 0 0 1 0 0 0 0 0999 V2000
+ 0.9078 -0.0261 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4011 -0.1695 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8911 0.9554 2.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0642 1.8622 2.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3595 2.8348 3.6167 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5586 1.6368 2.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9258 1.7149 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1658 0.6465 0.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.5330 -0.7254 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0625 -1.5902 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2844 -1.0408 2.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5209 0.7220 -0.9119 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5511 0.8937 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5511 -0.8448 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9778 -0.0261 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6689 -0.1695 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7578 -1.0892 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8939 1.1067 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8171 0.6711 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0936 2.3889 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9778 1.5562 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6673 2.6806 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1138 0.8052 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5259 -1.9434 2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0109 0.0050 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5237 0.5707 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 12 25 1 0 0 0 0
+ 12 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC[C@H]1C[N@]2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC.Cl.Cl
+ OpenBabel08191913533D
+
+ 79 81 0 0 1 0 0 0 0 0999 V2000
+ 1.0091 -0.0464 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2411 1.1167 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 37 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+[O-][N+](=O)c1ccc(s1)NC(=O)NCCCl
+ OpenBabel08191913533D
+
+ 23 23 0 0 0 0 0 0 0 0999 V2000
+ 1.0244 -0.0966 0.0084 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3944 -0.0966 0.0084 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.0265 -2.6355 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.0411 -0.4868 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9604 -0.1064 2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2255 -1.5812 3.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 1 -1 2 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC.Cl
+ OpenBabel08191913533D
+
+ 56 57 0 0 0 0 0 0 0 0999 V2000
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+ 25 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O.[Na+].[Na+]
+ OpenBabel08191913533D
+
+ 36 35 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 22 1 23 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCCc1c[nH]c2c1cccc2.Cl
+ OpenBabel08191913533D
+
+ 26 26 0 0 0 0 0 0 0 0999 V2000
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+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O.Cl
+ OpenBabel08191913533D
+
+ 54 53 0 0 1 0 0 0 0 0999 V2000
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+ 25 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)CCCl
+ OpenBabel08191913533D
+
+103107 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C.CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C
+ OpenBabel08191913533D
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+M CHG 2 41 1 70 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC
+ OpenBabel08191913533D
+
+ 56 59 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNNCc1ccc(cc1)C(=O)NC(C)C.Cl
+ OpenBabel08191913533D
+
+ 37 36 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCOC(=O)NNc1nncc2c1cccc2.Cl
+ OpenBabel08191913533D
+
+ 31 31 0 0 0 0 0 0 0 0999 V2000
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+ 18 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]([C@@H](C(=O)O)O)C(=O)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O.O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O
+ OpenBabel08191913533D
+
+172185 0 0 1 0 0 0 0 0999 V2000
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+> <Mutagenicity>
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+ 30 68 1 6 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC.Cl.Cl
+ OpenBabel08191913533D
+
+ 55 55 0 0 0 0 0 0 0 0999 V2000
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+ -4.8408 3.4156 3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7531 4.7426 3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0240 4.2237 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0972 3.4437 5.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 55 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC.Cl.Cl
+ OpenBabel08191913533D
+
+ 57 58 0 0 0 0 0 0 0 0999 V2000
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+ 30 57 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-]
+ OpenBabel08191913533D
+
+ 47 50 0 0 1 0 0 0 0 0999 V2000
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+M CHG 2 27 1 29 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C.O
+ OpenBabel08191913533D
+
+ 31 30 0 0 1 0 0 0 0 0999 V2000
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+ 15 28 1 0 0 0 0
+ 15 29 1 0 0 0 0
+ 16 30 1 0 0 0 0
+ 16 31 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H]1O[C@H](C[C@H]1O)n1cc(C=O)c(=O)[nH]c1=O
+ OpenBabel08191913533D
+
+ 30 31 0 0 1 0 0 0 0 0999 V2000
+ 1.0569 -0.0121 -0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5835 0.6632 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2294 4.0486 1.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4456 2.8127 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5360 2.6857 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9726 1.3094 3.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9593 1.1943 3.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1723 3.7453 2.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.8810 5.1332 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7111 6.2538 0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.2164 1.9877 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4493 0.4376 2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1030 5.8510 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 30 1 0 0 0 0
+ 17 18 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O.[Na+].[Na+]
+ OpenBabel08191913533D
+
+ 38 38 0 0 1 0 0 0 0 0999 V2000
+ -1.8650 0.8010 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5630 0.6190 -0.5010 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.1250 -0.8510 -0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.7430 -1.5100 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3905 -1.3875 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5151 -1.0331 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7624 -1.5688 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0708 -1.2362 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4289 -2.8713 -3.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 24 1 25 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N@@]3[C@H]2[C@@H](OC1=O)CC3
+ OpenBabel08191913533D
+
+ 47 49 0 0 1 0 0 0 0 0999 V2000
+ 0.9245 -0.0392 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.8938 -0.1064 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7272 -1.2097 3.7606 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ -4.4085 -5.0880 3.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.2589 -4.8587 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8064 -4.7218 4.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5263 -5.8312 4.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5434 -5.1443 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5821 -5.8797 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0814 -7.4399 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1573 -6.1723 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0219 -8.2064 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 24 46 1 0 0 0 0
+ 24 47 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+NCC(=O)Nc1ccccc1.Cl
+ OpenBabel08191913533D
+
+ 23 22 0 0 0 0 0 0 0 0999 V2000
+ 0.9475 0.0811 0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4575 -0.4466 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3646 -1.0258 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.6075 -0.5059 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.6125 -0.4466 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8141 0.1693 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7494 -3.0864 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5390 -1.5364 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4211 -0.1223 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9370 1.7461 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9748 1.5185 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2578 -0.1269 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12 23 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O=c1[nH]cnc2c1cccc2
+ OpenBabel08191913533D
+
+ 17 18 0 0 0 0 0 0 0 0999 V2000
+ 1.7810 -1.9240 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3590 -0.8100 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1920 0.3020 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7070 1.5760 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4570 1.9200 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4610 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0590 -0.4390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0280 -1.4580 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3960 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7550 0.1880 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8290 1.2030 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2017 0.1602 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7146 -2.4795 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1351 -1.9326 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7943 0.4418 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1413 2.2264 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 16 1 0 0 0 0
+ 11 17 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCC1=C(C[C@H]2NCCc3c2cc(OC)c(c3)OC)C[C@@H]2[N@@](C1)CCc1c2cc(c(c1)OC)OC
+ OpenBabel08191913533D
+
+ 73 77 0 0 1 0 0 0 0 0999 V2000
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+ 35 73 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OP(=O)(O)O.OP(=O)(O)O.CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC
+ OpenBabel08191913533D
+
+ 64 63 0 0 1 0 0 0 0 0999 V2000
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+ 32 64 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C
+ OpenBabel08191913533D
+
+ 52 54 0 0 1 0 0 0 0 0999 V2000
+ 0.9311 0.0650 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8322 -2.4069 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4522 0.9886 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4522 0.1999 -2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4522 -0.7560 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 52 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.[Na+].[Na+]
+ OpenBabel08191913533D
+
+ 39 41 0 0 0 0 0 0 0 0999 V2000
+ 4.8130 -2.5390 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6340 -1.8690 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1240 -1.8440 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2230 -0.4800 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0220 0.3880 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0510 0.9900 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1400 2.3640 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1970 3.0390 2.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1260 2.7620 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0180 1.6080 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1250 4.0980 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1850 4.0240 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5130 0.0570 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6390 -0.7540 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5010 -2.1250 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2420 -2.6770 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6360 -2.8570 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9618 0.0457 0.0803 Na 0 3 0 0 0 0 0 0 0 0 0 0
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+ -0.2752 4.9054 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6358 1.1068 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6155 -0.3223 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1218 -3.7257 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.5263 -2.4098 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 26 1 27 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.Cl
+ OpenBabel08191913533D
+
+ 35 36 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 9 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913533D
+
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O.[Na+]
+ OpenBabel08191913533D
+
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+M CHG 1 22 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N
+ OpenBabel08191913533D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)c1ccccc1O.[Na+]
+ OpenBabel08191913533D
+
+ 17 16 0 0 0 0 0 0 0 0999 V2000
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+M CHG 1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C.Cl
+ OpenBabel08191913533D
+
+ 58 59 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.CNc1ccc(cc1)O.CNc1ccc(cc1)O
+ OpenBabel08191913533D
+
+ 43 42 0 0 0 0 0 0 0 0999 V2000
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+ 23 43 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)(O)O.[Na+].[Na+]
+ OpenBabel08191913533D
+
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+ 0.4638 -5.4023 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 27 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 21 24 1 0 0 0 0
+ 23 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+M CHG 2 25 1 26 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
+ OpenBabel08191913533D
+
+ 38 41 0 0 1 0 0 0 0 0999 V2000
+ 0.9718 -0.0592 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4651 -0.3332 1.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.0997 -2.2872 5.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1282 -1.6771 4.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1161 -0.9431 5.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.4731 -2.7295 4.1976 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.5410 -2.0393 3.2835 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.3519 -1.0616 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2205 -3.0373 2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4981 -2.9648 1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9551 -4.0142 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1857 -5.1016 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8910 -5.2028 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4615 -4.1591 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9121 -4.4617 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5787 -3.4756 3.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2238 -5.6119 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1641 -6.0780 1.1915 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6151 0.8948 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6151 -0.8203 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0418 -0.0592 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1180 0.3033 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7104 -2.7489 6.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7072 -2.6576 6.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5722 -0.1693 6.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3896 -1.6265 6.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5875 -0.5105 5.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0578 -3.4493 4.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3555 -1.5571 3.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4097 -1.1864 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7937 -0.1516 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1289 -2.1288 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9461 -3.9576 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5755 -5.8727 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5795 -3.8145 3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0306 -2.5090 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1624 -6.1133 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1666 -6.9506 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 19 1 0 0 0 0
+ 1 20 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
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+ 6 28 1 6 0 0 0
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+ 17 18 1 0 0 0 0
+ 17 37 1 0 0 0 0
+ 18 38 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C
+ OpenBabel08191913533D
+
+ 41 43 0 0 1 0 0 0 0 0999 V2000
+ 1.0771 0.0553 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2580 1.2983 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6817 2.3891 -2.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1673 0.9279 -4.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9705 0.9286 -5.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0316 0.0418 -5.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2602 -0.8781 -4.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4609 -0.8581 -3.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3285 -1.7101 -5.1175 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.7113 -2.5493 -4.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9031 -2.9145 -4.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.9020 -3.1452 -6.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6688 -1.9638 -7.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0725 -0.9136 -6.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -4.0149 -0.1246 -6.7632 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9888 0.3804 -8.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9293 -1.4986 -7.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.7204 -0.0423 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8335 2.2053 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3493 1.6138 -4.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7729 1.6150 -6.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6516 -1.5416 -2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.4586 -2.7832 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3216 -3.4555 -4.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9192 -2.0001 -3.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4127 -2.9542 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.1490 -3.6726 -5.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9098 -3.1873 -5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.7174 -4.0801 -6.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.8528 -0.2746 -5.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9207 1.4482 -8.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1414 -0.0252 -8.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8851 0.0859 -8.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.6402 -1.3034 -6.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.7514 -0.6012 -8.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.3138 -2.2526 -8.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 21 1 0 0 0 0
+ 1 22 1 0 0 0 0
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+ 2 3 1 0 0 0 0
+ 2 24 1 0 0 0 0
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+ 3 5 1 0 0 0 0
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+ 20 40 1 0 0 0 0
+ 20 41 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCC[C@H]([C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CCCC2)C)C
+ OpenBabel08191913533D
+
+ 73 76 0 0 1 0 0 0 0 0999 V2000
+ -2.1943 -4.2797 -7.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8922 -3.2354 -6.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1909 -3.8209 -5.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8902 -4.2365 -4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9888 -3.0222 -4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4955 -1.9139 -3.2914 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.9888 -2.1465 -1.8773 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -1.2630 -4.1801 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2302 -4.2047 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9808 -3.6252 -1.4363 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.5150 -2.1885 -1.6606 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 4.1135 -2.4831 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.0155 -1.9139 -3.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9909 -2.0211 -6.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2787 -4.5722 -6.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.9840 -3.8675 -8.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8288 -5.1344 -7.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8078 -2.9428 -6.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6822 -3.0858 -4.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8254 -4.6757 -5.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1005 -4.6487 -3.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3989 -4.9716 -4.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0732 -3.3147 -3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7786 -2.6100 -5.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1388 -0.9699 -3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4309 -1.4666 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7914 -4.5881 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5785 -3.1708 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5457 -5.2140 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4374 -3.6207 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7817 -4.2011 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5230 -0.3488 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3384 -1.7654 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8995 -1.3746 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0216 -2.2197 -3.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0791 -2.5177 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.2393 -3.6756 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3722 -1.1337 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -3.3722 -2.8578 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7806 -1.6089 -7.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4822 -1.2860 -5.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0753 -2.3136 -5.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
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+ 17 55 1 0 0 0 0
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+ 20 21 1 6 0 0 0
+ 20 22 1 0 0 0 0
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+ 21 58 1 0 0 0 0
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+ 27 71 1 0 0 0 0
+ 27 72 1 0 0 0 0
+ 27 73 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@@H]3CC[C@@H]1O)C
+ OpenBabel08191913533D
+
+ 54 57 0 0 1 0 0 0 0 0999 V2000
+ 0.9598 -0.0551 -0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2307 -0.0551 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1421 1.2345 -4.7322 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 2.6991 2.9489 -2.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9907 -0.9877 0.8559 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.8645 -0.1689 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7834 1.6102 -2.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8183 1.8590 -7.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3114 0.4304 -7.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 3.4795 -0.5423 -6.4605 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.0175 -0.4322 -6.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8690 -0.7756 -8.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1658 0.0844 -8.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 5.7733 0.3240 -6.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OCc1c(CO)cnc(c1O)C.Cl
+ OpenBabel08191913533D
+
+ 25 24 0 0 0 0 0 0 0 0999 V2000
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+ 13 25 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.Cl
+ OpenBabel08191913533D
+
+ 28 29 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c(cc2c1cccc2)C(=O)O.[Na+].[Na+]
+ OpenBabel08191913533D
+
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+M CHG 2 28 1 29 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NNc1ccccc1.Cl
+ OpenBabel08191913533D
+
+ 18 17 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN.Cl
+ OpenBabel08191913533D
+
+ 9 7 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H](COc1cccc(c1C)C)CNC(C)(C)C.Cl
+ OpenBabel08191913533D
+
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+ 18 42 1 0 0 0 0
+ 18 43 1 0 0 0 0
+ 18 44 1 0 0 0 0
+ 19 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1
+ OpenBabel08191913533D
+
+ 56 56 0 0 1 0 0 0 0 0999 V2000
+ 4.8944 -5.8750 -0.8047 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7204 -8.8163 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.3883 -7.3558 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0536 -8.0839 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7549 -10.2644 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4092 -8.7107 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7931 -10.3926 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1253 -9.8858 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4227 -8.8039 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1413 -9.7577 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7574 -8.0758 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3716 -6.7264 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4034 -7.6863 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1481 -6.2069 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9808 -7.7993 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2586 -9.4223 -3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2715 -10.2849 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2746 -9.0306 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 28 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Oc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl
+ OpenBabel08191913533D
+
+ 29 30 0 0 0 0 0 0 0 0999 V2000
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+ -0.8108 -1.5819 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.8070 -1.0753 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.6901 -4.0600 4.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8760 -4.5980 5.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0018 -4.3556 6.3319 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9192 -3.5724 6.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0324 -3.3195 7.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0523 -0.0772 0.0361 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0605 -0.0244 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1543 -1.4718 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4190 -2.8511 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7046 -0.5785 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1006 -1.8192 4.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5208 -3.3942 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6248 -4.8744 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7400 -5.6437 5.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8342 -4.2619 5.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.3151 -3.8405 8.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C
+ OpenBabel08191913533D
+
+ 79 82 0 0 1 0 0 0 0 0999 V2000
+ -5.1274 -2.0874 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6074 -2.0874 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1008 -1.2848 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6074 -1.9117 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7926 -7.1785 3.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.2739 -5.1957 3.0302 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.4344 -5.2093 4.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -4.5583 -6.9161 2.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -3.2407 -7.5127 2.9310 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -3.4574 -3.9582 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 79 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CNC[C@@H](c1cccc(c1)O)O.Cl
+ OpenBabel08191913533D
+
+ 27 26 0 0 1 0 0 0 0 0999 V2000
+ 0.9750 -0.0817 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9850 0.1630 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.3417 0.3412 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.9323 -3.7857 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1673 -6.6041 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2450 -1.0186 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 27 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+N=c1nc[nH][nH]1
+ OpenBabel08191913533D
+
+ 10 10 0 0 0 0 0 0 0 0999 V2000
+ 0.9568 -0.0874 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2990 -0.4332 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0022 -0.4636 -1.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3062 -0.9423 -2.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1200 -1.1756 -3.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8233 -0.8524 -2.2050 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9768 -0.0874 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2833 -1.1032 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0113 -1.5371 -3.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8241 -0.9217 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 5 9 1 0 0 0 0
+ 6 10 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CCn1c2ccc(cc2c2c1cccc2)N.Cl
+ OpenBabel08191913533D
+
+ 32 33 0 0 0 0 0 0 0 0999 V2000
+ 1.0850 -0.0068 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5783 -0.8249 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.5519 -0.9187 3.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4855 2.1727 2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.4917 -0.8249 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.5721 -3.7692 5.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4480 0.1365 6.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1545 2.0570 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1233 4.2165 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8401 4.5813 4.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6443 2.7680 5.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2564 -1.7332 7.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3089 -3.3621 7.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2896 -0.0059 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(I)c(=N)[nH]c1=O
+ OpenBabel08191913533D
+
+ 29 30 0 0 1 0 0 0 0 0999 V2000
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+ 0.4777 0.4294 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.2462 -0.7724 4.3904 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.7775 -1.7550 3.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4512 -1.4718 5.4791 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0727 -0.7937 6.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8600 -1.5215 7.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1614 -0.4877 8.8355 I 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.3902 -2.8043 5.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1586 -3.4426 4.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.5923 0.4294 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0538 -0.2240 4.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6967 -1.4432 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9893 -2.7075 3.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.9415 0.2610 6.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 2 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Ca+2]
+ OpenBabel08191913533D
+
+ 39 35 0 0 0 0 0 0 0 0999 V2000
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+ 0.3758 1.0292 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1442 1.0292 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6342 0.9970 -0.8083 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1042 0.9970 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6109 2.2544 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3415 3.0764 -0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2678 2.5107 1.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1442 2.1808 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6509 3.4382 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1609 3.4704 0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6509 4.6865 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1709 4.6865 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8063 4.7121 2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8809 4.6579 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.6509 2.2866 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1709 2.2866 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8063 1.3209 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8809 3.3656 1.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0171 -0.0867 0.0468 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.0732 -0.0565 0.0381 Na 0 3 0 0 0 0 0 0 0 0 0 0
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+ -1.5009 0.1675 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5009 1.9144 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4609 0.9735 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4609 0.1353 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6012 3.3379 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0742 2.1808 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5009 2.1573 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2942 4.2999 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7209 3.4382 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2942 4.7099 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2942 5.5482 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.8809 4.6579 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2942 1.4015 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2942 2.3101 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 3 21 1 22 1 23 2
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(cc1)N.Cl.Cl
+ OpenBabel08191913533D
+
+ 20 18 0 0 0 0 0 0 0 0999 V2000
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+ -0.7934 -3.3648 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4377 -2.6896 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7847 -1.6101 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2999 -4.6678 2.1655 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ -2.4174 -2.9878 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1487 -1.2327 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8313 -5.1599 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1198 -5.0798 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OP(=O)(O)O.OP(=O)(O)O.NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C
+ OpenBabel08191913533D
+
+ 56 55 0 0 1 0 0 0 0 0999 V2000
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+ -2.6934 -2.9050 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0311 -1.2667 2.6466 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ -3.0432 -3.9134 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8693 -2.8841 3.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7425 -3.3685 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3878 -0.8292 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.0901 -3.6350 3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9270 -5.1321 5.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.1811 0.5468 3.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.6078 -0.4592 3.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1811 -0.8967 4.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 29 56 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COc1ccc(cc1)CN(c1ncccn1)CCN(C)C.Cl
+ OpenBabel08191913533D
+
+ 45 45 0 0 0 0 0 0 0 0999 V2000
+ 0.9517 -0.0626 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 22 45 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)OC(=O)C)O)[C@@H](OC(=O)[C@@H]2CC[C@@H]3[C@H](C2)O[C@@]2([C@]43CO4)OC[C@H]([C@H](C2)OC(=O)/C=C/c2ccccc2)C)O[C@H]([C@H]1O)C
+ OpenBabel08191913533D
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)O.CCN(c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccccc1)CC
+ OpenBabel08191913533D
+
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+M CHG 1 20 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl
+ OpenBabel08191913533D
+
+ 58 60 0 0 1 0 0 0 0 0999 V2000
+ 1.0442 -0.0632 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.9158 1.2021 0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 33 58 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@H](CC2)NC(=O)C)OC)c1OC
+ OpenBabel08191913533D
+
+ 54 56 0 0 1 0 0 0 0 0999 V2000
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+ 29 54 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OS(=O)(=O)c1cc2cc(c(c(c2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)O)N)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1N)N)S(=O)(=O)O.[Na+].[Na+]
+ OpenBabel08191913533D
+
+ 87 90 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 57 1 58 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC(=O)C(Cl)(Cl)Cl.[Na+]
+ OpenBabel08191913533D
+
+ 9 7 0 0 0 0 0 0 0 0999 V2000
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+ 0.2299 -1.0239 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 8 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C.Br.O.O.O
+ OpenBabel08191913533D
+
+ 54 53 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C.Cl
+ OpenBabel08191913533D
+
+ 45 44 0 0 0 0 0 0 0 0999 V2000
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+M CHG 2 5 1 7 -1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
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+ OpenBabel08191913533D
+
+ 69 70 0 0 0 0 0 0 0 0999 V2000
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+ 41 69 1 0 0 0 0
+M CHG 2 42 1 43 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O
+ OpenBabel08191913533D
+
+ 77 81 0 0 1 0 0 0 0 0999 V2000
+ 3.7470 0.5361 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4553 3.3204 3.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4798 0.8937 3.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.7637 9.2094 3.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4335 7.9794 4.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 41 42 1 0 0 0 0
+ 42 77 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccc2-c3n(Cc2c1)c(=O)c1c(n3)cccc1
+ OpenBabel08191913533D
+
+ 30 33 0 0 0 0 0 0 0 0999 V2000
+ 0.9167 0.0520 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1817 -1.0136 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1618 -2.5387 2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1688 -3.1773 1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0321 -4.3355 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8994 -4.5993 1.0685 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5983 -3.5858 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4884 -2.7174 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8150 -1.6405 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.7655 -5.5810 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5413 -5.8048 0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8313 -6.3476 2.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9608 -6.0891 3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0811 -5.0864 3.2334 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.0368 -6.8988 4.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9404 -7.9157 4.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7952 -8.1690 3.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7500 -7.4063 2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4067 0.7914 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2772 -0.9740 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0914 -2.8834 3.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.4639 -3.0066 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2818 -4.0794 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0640 -1.2904 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.3875 -6.7161 5.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9949 -8.5300 5.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4970 -8.9742 3.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4119 -7.6126 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 18 29 1 0 0 0 0
+ 19 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+c1ccc2c(c1)c(ccc2)C[C@H]1CO1
+ OpenBabel08191913533D
+
+ 26 28 0 0 1 0 0 0 0 0999 V2000
+ 0.6347 -7.6178 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0599 -8.1911 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3457 -7.8068 -2.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0343 -6.8938 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3236 -6.3020 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0231 -6.6839 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0257 -5.3711 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3291 -5.0763 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.0363 -5.6473 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.3772 -6.5565 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3050 -4.7001 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0488 -3.3754 1.2844 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -3.5060 -2.9592 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.4026 -2.3704 2.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6428 -7.9133 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4181 -8.9226 -3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8452 -8.2047 -3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5748 -6.2353 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8325 -4.3883 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0576 -5.3868 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9108 -7.0149 -2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.8012 -4.9414 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2936 -5.0472 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5235 -3.0500 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2764 -2.5520 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.2061 -3.6557 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 13 14 1 0 0 0 0
+ 13 25 1 0 0 0 0
+ 13 26 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N.Cl
+ OpenBabel08191913533D
+
+ 32 32 0 0 1 0 0 0 0 0999 V2000
+ 1.0027 0.0261 -0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5293 0.6586 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0360 -0.0968 2.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 0.4733 -1.3818 2.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4564 -2.3784 2.7440 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.6979 -1.5948 3.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 2.5617 -0.3389 2.2504 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 3.3777 0.7464 2.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.7574 -3.2952 1.6350 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2840 -2.8156 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0117 -3.7380 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5531 -5.0541 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8367 -5.4586 0.6934 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5468 -4.5888 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0744 -5.0538 2.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8619 -5.9679 -1.4434 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0677 -0.0733 0.0065 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0027 0.0261 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8860 1.6669 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5407 0.6586 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7733 0.5014 3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0945 -2.9745 3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7639 -1.3829 4.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9263 -0.4664 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1656 1.0097 3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9191 -2.5572 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1452 -1.8006 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8675 -3.4426 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4183 -5.6411 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5199 -6.9286 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3977 -0.0733 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 19 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 20 1 0 0 0 0
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+ 3 4 1 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 17 30 1 0 0 0 0
+ 17 31 1 0 0 0 0
+ 18 32 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O)C(=O)c1c(C3=O)c(O)ccc1O
+ OpenBabel08191913533D
+
+112118 0 0 1 0 0 0 0 0999 V2000
+ -1.9180 4.6505 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9872 3.6120 1.5677 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3962 2.4609 2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5954 2.3601 2.7002 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.3883 1.3638 2.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.5619 1.2452 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5804 2.2029 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4912 2.1600 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3805 1.1418 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3616 0.1974 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4552 0.2525 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6120 -0.8093 0.5449 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.7477 -0.3821 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1401 0.0522 2.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.2421 -0.9444 3.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2362 0.2423 3.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.9816 -0.7233 4.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0382 -2.0072 1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4705 -1.8035 2.3573 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.6141 -1.4112 3.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2559 -0.1918 2.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -2.4800 -0.0180 3.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2441 0.9406 2.7702 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9537 0.6075 1.8987 C 0 0 2 0 0 0 0 0 0 0 0 0
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+ 1.9760 1.6496 2.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6653 2.8206 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
+ OpenBabel08191913533D
+
+ 37 36 0 0 1 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Oc1ncnc(n1)O
+ OpenBabel08191913533D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
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+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC1=CC(=O)C1=O.[Na+]
+ OpenBabel08191913533D
+
+ 10 9 0 0 0 0 0 0 0 0999 V2000
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+ -0.9970 -0.3750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 1 8 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+OC(=O)[C@H](O)C.[Na+]
+ OpenBabel08191913533D
+
+ 13 11 0 0 1 0 0 0 0 0999 V2000
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+M CHG 1 7 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N.[Na+].[Na+]
+ OpenBabel08191913533D
+
+ 40 39 0 0 0 0 0 0 0 0999 V2000
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+ 8 10 2 0 0 0 0
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+ 23 38 1 0 0 0 0
+ 24 39 1 0 0 0 0
+ 24 40 1 0 0 0 0
+M CHG 2 25 1 26 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl
+ OpenBabel08191913533D
+
+ 60 63 0 0 0 0 0 0 0 0999 V2000
+ 0.9508 -0.0621 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2158 1.1817 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6468 2.3515 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0233 3.5392 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0733 3.6136 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.5295 2.3974 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.8508 1.1902 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.5641 2.4329 2.1681 N 0 3 0 0 0 0 0 0 0 0 0 0
+ -3.0021 1.1924 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2109 3.5671 2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8052 4.8216 1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7265 4.8247 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5123 6.0058 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.5553 5.9706 2.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.9519 4.7773 3.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.3019 3.5905 3.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.0894 4.7946 4.4884 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9468 0.0680 0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2118 0.6755 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5855 1.9172 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1384 2.5363 2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3074 1.9218 3.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7027 0.6175 2.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9014 0.0285 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7995 0.0111 3.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.5292 0.5931 3.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1366 1.8964 4.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0414 2.5028 4.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.9406 2.4845 5.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0566 1.8543 5.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.4659 0.6189 5.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.7459 -0.0398 4.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.6865 -0.0005 6.0294 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0650 0.0712 0.0265 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4408 -0.9252 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9708 -0.0621 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4857 2.3062 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3625 4.4166 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1628 0.2856 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2856 0.4768 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.2000 0.7974 3.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8395 1.4000 3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4104 5.7268 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.2270 6.9290 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0869 6.8737 3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -4.6223 2.6913 3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.3881 3.9327 4.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.5801 5.6685 4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4368 -0.3534 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9668 0.0680 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4655 2.3943 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1759 3.4844 3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.1680 -0.9215 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.7525 3.4531 4.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6679 3.4348 5.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.6444 2.3266 6.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -5.0701 -0.9894 4.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -6.9958 -0.9064 5.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -7.2242 0.4757 6.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3950 0.0712 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 35 1 0 0 0 0
+ 1 36 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 17 47 1 0 0 0 0
+ 17 48 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 49 1 0 0 0 0
+ 18 50 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 20 21 2 0 0 0 0
+ 20 51 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 21 52 1 0 0 0 0
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+ 22 28 2 0 0 0 0
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+ 23 25 2 0 0 0 0
+ 24 53 1 0 0 0 0
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+ 26 27 1 0 0 0 0
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+ 30 56 1 0 0 0 0
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+ 33 58 1 0 0 0 0
+ 33 59 1 0 0 0 0
+ 34 60 1 0 0 0 0
+M CHG 1 8 1
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+N/N=C/1\N=NC=C2[C@H]1C=CC=C2
+ OpenBabel08191913533D
+
+ 20 21 0 0 1 0 0 0 0 0999 V2000
+ 1.0529 -0.0815 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3429 -0.8151 -1.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0008 -1.4947 -1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3249 -1.5502 -1.7886 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0582 -2.3082 -2.5925 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4282 -3.0643 -3.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0819 -3.0021 -3.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3711 -2.2043 -2.8797 C 0 0 1 0 0 0 0 0 0 0 0 0
+ 1.0906 -6.2137 -7.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3742 -5.4195 -6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0862 -4.6079 -5.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3698 -3.8137 -4.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5429 0.4454 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0729 -0.0815 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0059 -3.6773 -4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1541 -1.4998 -3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1553 -6.2669 -7.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6906 -5.3663 -6.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1510 -4.6611 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6949 -3.7605 -4.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 3 2 0 0 0 0
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+ 3 8 1 0 0 0 0
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+ 10 18 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 19 1 0 0 0 0
+ 12 20 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+O[C@H]([C@H](C(=O)O)O)C(=O)O.[K+]
+ OpenBabel08191913533D
+
+ 17 15 0 0 1 0 0 0 0 0999 V2000
+ 2.9733 -1.3641 3.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5000 -0.4783 2.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.9800 -0.4783 2.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 0.4733 0.4228 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7333 0.6823 1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5334 1.0071 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5067 0.0024 3.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0067 -0.9347 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5055 -0.0973 0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8864 -2.3005 0.6977 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9521 -0.0344 -0.0807 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.8866 -2.3282 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8567 0.5106 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6233 -1.4748 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3306 1.6228 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8400 0.9337 3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1942 -2.6035 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 13 1 1 0 0 0
+ 2 8 1 0 0 0 0
+ 2 1 1 0 0 0 0
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+ 3 14 1 6 0 0 0
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+ 10 17 1 0 0 0 0
+M CHG 1 11 1
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
+O[C@H]([C@H](C(=O)O)O)C(=O)O.CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C
+ OpenBabel08191913533D
+
+ 61 63 0 0 1 0 0 0 0 0999 V2000
+ 1.0614 -1.9154 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5881 -1.3377 -0.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.0947 0.0911 -0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0
+ 1.1885 0.7963 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9097 2.0333 1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1032 1.0553 -1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0948 -2.1480 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.2689 -2.6942 1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4908 -2.2947 1.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0058 -0.0358 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4991 1.2861 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0058 2.4262 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5158 2.2503 -1.5966 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4222 1.0570 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0424 1.2767 -3.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2673 2.6281 -3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0644 3.3008 -2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.0926 4.6867 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5758 5.3042 -3.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.9005 4.6152 -4.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.7543 3.2497 -4.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0172 2.4251 -5.8759 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -1.3723 1.0732 -5.5542 C 0 0 1 0 0 0 0 0 0 0 0 0
+ -0.3284 0.3838 -4.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.1318 5.4119 -8.9214 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.7879 6.2170 -7.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.8242 -2.8278 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6491 -0.1639 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0758 -0.0358 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5709 1.2861 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8558 1.4142 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6491 3.3568 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0758 2.4262 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6824 0.0975 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.7058 6.3662 -3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.4665 0.5180 -6.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -0.1169 3.9071 -8.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ -1.0072 3.7252 -9.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 31 60 1 0 0 0 0
+ 31 61 1 0 0 0 0
+M END
+> <Mutagenicity>
+mutagenic
+
+$$$$
+Nc1ccn(c(=O)n1)[C@@H]1C=C([C@H]([C@H]1O)O)CO
+ OpenBabel08191913533D
+
+ 30 31 0 0 1 0 0 0 0 0999 V2000
+ -4.2730 1.0193 7.4387 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.6692 1.7736 6.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -3.8694 3.1333 6.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8168 3.8357 5.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1028 3.1382 4.5173 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1034 1.8229 4.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.4632 1.1625 3.6876 O 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.8008 1.1432 5.5695 N 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3566 3.8784 3.4896 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -0.3023 4.7710 4.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.6599 6.0251 4.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.0140 6.1784 3.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
+ -2.2539 4.8342 2.6685 C 0 0 1 0 0 0 0 0 0 0 0 0
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+ 13 25 1 1 0 0 0
+ 13 14 1 0 0 0 0
+ 14 26 1 0 0 0 0
+ 15 27 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 28 1 0 0 0 0
+ 16 29 1 0 0 0 0
+ 17 30 1 0 0 0 0
+M END
+> <Mutagenicity>
+non-mutagenic
+
+$$$$
diff --git a/models/carcinogenicity.id b/models/carcinogenicity.id
deleted file mode 100644
index 9c05a46..0000000
--- a/models/carcinogenicity.id
+++ /dev/null
@@ -1 +0,0 @@
-5be0972aca626911b20226fb
diff --git a/models/mutagenicity-merged.id b/models/mutagenicity-merged.id
deleted file mode 100644
index 2c1f4cf..0000000
--- a/models/mutagenicity-merged.id
+++ /dev/null
@@ -1 +0,0 @@
-5be064deca626910a387052c
diff --git a/scripts/drop-database.rb b/scripts/drop-database.rb
deleted file mode 100755
index e263312..0000000
--- a/scripts/drop-database.rb
+++ /dev/null
@@ -1,5 +0,0 @@
-#!/usr/bin/env ruby
-require_relative '../../lazar/lib/lazar'
-$mongo.database.drop
-$gridfs = $mongo.database.fs # recreate GridFS indexes
-
diff --git a/scripts/export-fingerprints.rb b/scripts/export-fingerprints.rb
deleted file mode 100755
index 6b9c3db..0000000
--- a/scripts/export-fingerprints.rb
+++ /dev/null
@@ -1,7 +0,0 @@
-#!/usr/bin/env ruby
-require_relative '../../lazar/lib/lazar'
-include OpenTox
-
-cv = Validation::CrossValidation.find File.read(ARGV[0]).chomp
-dataset = cv.model.training_dataset
-puts dataset.to_fingerprint_csv
diff --git a/scripts/export.rb b/scripts/export.rb
deleted file mode 100755
index 76d201b..0000000
--- a/scripts/export.rb
+++ /dev/null
@@ -1,7 +0,0 @@
-#!/usr/bin/env ruby
-require_relative '../../lazar/lib/lazar'
-include OpenTox
-
-cv = Validation::CrossValidation.find File.read(ARGV[0]).chomp
-dataset = cv.model.training_dataset
-puts dataset.send("to_#{ARGV[1]}")
diff --git a/scripts/lazar-crossvalidation.rb b/scripts/lazar-crossvalidation.rb
deleted file mode 100755
index a6792b7..0000000
--- a/scripts/lazar-crossvalidation.rb
+++ /dev/null
@@ -1,8 +0,0 @@
-#!/usr/bin/env ruby
-require_relative '../../lazar/lib/lazar'
-include OpenTox
-
-training_dataset = Dataset.from_csv_file ARGV[0]
-model = Model::Lazar.create training_dataset: training_dataset
-cv = Validation::CrossValidation.create model
-puts cv.id.to_s
diff --git a/scripts/lazar-model.rb b/scripts/lazar-model.rb
deleted file mode 100755
index 879b539..0000000
--- a/scripts/lazar-model.rb
+++ /dev/null
@@ -1,6 +0,0 @@
-#!/usr/bin/env ruby
-require_relative '../../lazar/lib/lazar'
-include OpenTox
-
-model = Model::Lazar.from_csv_file ARGV[0]
-puts model.id.to_s
diff --git a/scripts/repeated_crossvalidation_summary.rb b/scripts/repeated_crossvalidation_summary.rb
deleted file mode 100755
index 067fea8..0000000
--- a/scripts/repeated_crossvalidation_summary.rb
+++ /dev/null
@@ -1,15 +0,0 @@
-#!/usr/bin/env ruby
-require_relative '../../lazar/lib/lazar'
-include OpenTox
-
-summary = []
-#Validation::RepeatedCrossValidation.find(File.read(ARGV[0]).chomp).crossvalidations.each do |cv|
-# summary << cv.statistics
-#end
-cv = Validation::RepeatedCrossValidation.all.last.crossvalidations.each do |cv|
-#cv = Validation::RepeatedCrossValidation.find("5bbb9151ca626916248b328b").crossvalidations.first
-p cv.id
-p cv.statistics
-end
-
-#puts JSON.pretty_generate(summary)
generated by cgit v1.2.3 (git 2.25.1) at 2024-04-27 01:18:54 +0000