table with PA predictions

author: Christoph Helma <helma@in-silico.ch> 2020-10-16 14:00:59 +0200
committer: Christoph Helma <helma@in-silico.ch> 2020-10-16 14:00:59 +0200
commit: dd2dd2d88a5496bebd1906893e4594c9d3d3e9c7 (patch)
tree: f87b3f22ba418c9edff082e4d8c604a9563bbb9e
parent: 0e8d8f001b9b9f4d120c8cea4f8715ab571527cf (diff)
9 files changed, 3181 insertions, 2 deletions
diff --git a/Makefile b/Makefile
index b2a4708..89153e1 100644
--- a/Makefile
+++ b/Makefile
@@ -12,6 +12,7 @@ TEMPLATE_FILE_LATEX   = pandoc-scholar.latex
 
 # Experiments
 
+# crossvalidations
 LAZAR_CONFUSION_MATRIX_DIR = 10-fold-crossvalidations/lazar/crossvalidation/confusion_matrices
 LAZAR_PADEL_CONFUSION_MATRIX_DIR = 10-fold-crossvalidations/lazar-padel/crossvalidation/confusion_matrices
 R_CV_DIR = 10-fold-crossvalidations/R
@@ -21,10 +22,16 @@ CONFUSION_MATRICES_DIR = 10-fold-crossvalidations/confusion-matrices
 CONFUSION_MATRICES = $(CONFUSION_MATRICES_DIR)/R-SVM.csv $(CONFUSION_MATRICES_DIR)/R-RF.csv $(CONFUSION_MATRICES_DIR)/R-DL.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  $(CONFUSION_MATRICES_DIR)/tensorflow-lr.v3.csv $(CONFUSION_MATRICES_DIR)/tensorflow-lr2.v3.csv $(CONFUSION_MATRICES_DIR)/tensorflow-nn.v3.csv $(CONFUSION_MATRICES_DIR)/tensorflow-rf.v3.csv 
 
 CV_SUMMARY = 10-fold-crossvalidations/summary.yaml
-TABLES = tables/lazar-summary.csv tables/r-summary.csv tables/tensorflow-summary.csv
-FIGURES = figures/roc.png figures/tsne-mp2d.png figures/tsne-padel.png #figures/pa-predictions.png
+
+# PA predictions
+PA_DIR = pyrrolizidine-alkaloids
+PA_LAZAR_DIR = $(PA_DIR)/lazar
+#PA_LAZAR_MP2D_DIR = $(PA_LAZAR_DIR)/mp2d
+#PA_LAZAR_PADEL_DIR = $(PA_LAZAR_DIR)/padel
 
 # manuscript
+TABLES = tables/lazar-summary.csv tables/r-summary.csv tables/tensorflow-summary.csv tables/pa-tab.tex
+FIGURES = figures/roc.png figures/tsne-mp2d.png figures/tsne-padel.png #figures/pa-predictions.png
 
 all: $(TABLES) $(FIGURES) mutagenicity.pdf 
 include $(PANDOC_SCHOLAR_PATH)/Makefile
@@ -53,6 +60,8 @@ figures/roc.csv: $(CV_SUMMARY)
 	scripts/results2csv.rb $< > $@
 
 # tables
+tables/pa-tab.tex: scripts/pa-table.rb
+	scripts/pa-table.rb > $@
 
 tables/lazar-summary.csv: $(CV_SUMMARY)
 	scripts/summaries2table.rb lazar > $@
@@ -68,6 +77,17 @@ tables/tensorflow-summary.csv: $(CV_SUMMARY)
 $(CV_SUMMARY): $(CONFUSION_MATRICES)
 	scripts/confusion-matrix-summary.rb $^ > $@
 
+# PA predictions
+
+$(PA_LAZAR_DIR)/pa-padel-predictions.csv: 10-fold-crossvalidations/lazar-pa-padel/pa_independent_variables
+	../lazar/bin/batch_padel_classification.rb 10-fold-crossvalidations/lazar-pa-padel $< > $@
+
+$(PA_LAZAR_DIR)/pa-mp2d-predictions.csv: $(PA_LAZAR_DIR)/pa-smiles.csv
+	../lazar/bin/batch_fingerprint_classification.rb ../lazar/models/mutagenicity $< > $@
+
+$(PA_LAZAR_DIR)/pa-smiles.csv: pyrrolizidine-alkaloids/180920_PA_complete_SMILES.csv
+	cut -f1,4 -d ';' $< | sed 's/;/,/' > $@
+
 # confusion matrices
 
 ## lazar
diff --git a/mutagenicity.md b/mutagenicity.md
index 5dbe124..b15ea54 100644
--- a/mutagenicity.md
+++ b/mutagenicity.md
@@ -410,6 +410,10 @@ validation data. This step was repeated 10 times.
 
 ![Flowchart of the generation and validation of the models generated in R-project](figures/image1.png){#fig:valid}
 
+<!--
+TODO: **Verena** Ich hab die *Applicability domain* section weggelassen, da sie ansc
+-->
+
 #### Applicability domain
 
 TODO: **Verena**: Mit welchen Deskriptoren hast Du den Jaccard index berechnet?  Fuer den Jaccard index braucht man binaere Deskriptoren (zB MP2D), mit PaDEL Deskriptoren koennte man zB eine euklidische oder cosinus Distanz berechnen.
@@ -621,6 +625,8 @@ Pyrrolizidine alkaloid mutagenicity predictions are summarized in Table @tab:pa.
 
 ![t-sne visualisation of mutagenicty training data and pyrrolizidine alkaloids (PA)](figures/tsne-padel.png){#fig:tsne-padel}
 
+\input{pa-tab.tex}
+
 Discussion
 ==========
 
diff --git a/pyrrolizidine-alkaloids/180920_PA_complete_SMILES.csv b/pyrrolizidine-alkaloids/180920_PA_complete_SMILES.csv
new file mode 100644
index 0000000..faa0f3f
--- /dev/null
+++ b/pyrrolizidine-alkaloids/180920_PA_complete_SMILES.csv
@@ -0,0 +1,603 @@
+ID;CID;Name;SMILES
+1;9415;1: Monocrotaline;C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+2;5281743;1: Retrosine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+3;73614;1: Indicine;C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O
+4;119040;1: Trichodesmine;CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+5;280564;1: Indicine N-oxide;C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+6;5280906;1: Senecionine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+7;5281733;1: Integerrimine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+8;5281734;1: Isatidine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C
+9;5281744;1: Riddeliine;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O
+10;5281756;1: Usaramine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+11;5380876;1: Senecionine N-oxide;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+12;21606566;1: Clivorine;C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C
+13;613201;1: Lasiocarpine;CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
+14;5281750;1: Seneciphylline;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
+15;5355258;1: Heliotrine N-oxide;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC
+16;9341;1: Heliotrine;CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
+17;10198;1: Retronecine;C1CN2CC=C([C@@H]2[C@@H]1O)CO
+18;577603;1: Jacobine;CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O
+19;99322;1: Axillarine;C[C@H]([C@]1([C@@H]([C@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O)O
+20;185716;1: Isoline;CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C)O
+21;442726;1: Fulvine;C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C
+22;5281753;1: Symlandine;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+23;5281754;1: Symphytine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+24;6269253;1: Latifoline ;C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+25;6440301;1: Riddelline N-oxide;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O
+26;6440889;1: Gynuramine;C/C=C/1\CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO
+27;6441178;1: 12,21-Dihydroxy-4-methyl-4,8-secosenecinonan-8,11,16-trione;C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C
+28;12308873;1: Erucifoline (Z );C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
+29;15120074;1: Seneciphyllinine;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C
+30;15736564;1: Adonifoline;CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O
+31;76957522;(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C
+32;98222;1: Europine;CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC
+33;197173;1: Monocrotaline N-oxide;CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]
+34;259727;1: Spectabiline;C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)O
+35;268949;1: Monocrotaline diacetate;C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)OC(=O)C
+36;279070;1: Swazine;CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O
+37;323256;1: Europine N-oxide;CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC
+38;333106;1: (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-phenylbutanoate;CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+39;333468;1: [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-phenylacetate;C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CC3=CC=CC=C3
+40;333469;1: [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-methylbutanoate;CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+41;340066;1: Intermedine N-oxide;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+42;341142;1: 4,6,8,9,9a,9b-hexahydro[1,3]dioxepino[4,5,6-gh]pyrrolizine;C1CN2CC=C3C2C1OCOC3
+43;357033;1: [(7R)-7-(ethylcarbamoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate;CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NCC)[O-])O
+44;357034;1: [(7R)-4-oxido-7-(phenylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-(4-chlorophenyl)-2-hydroxybutanoate;CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NC4=CC=CC=C4)[O-])O
+45;5281729;1: Echimidine;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O
+46;5458800;1: Lasiocarpine N-oxide;C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O)[O-]
+47;6438237;1: Spartioidine;C/C=C/1\CC(=C)[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
+48;6440654;1: Scorpioidine;C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+49;6604611;1: (1R,4E,6S,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C/1\C[C@@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
+50;10569934;1: (13R)-13-hydroxyretroisosenine;C[C@@H]1[C@H]([C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)C)O
+51;21771304;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-phenylbutanoate;CC[C@](C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)O
+52;44284782;[(1S,7aR)-1-[(2-hydroxy-2-phenylbutanoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 2-hydroxy-2-phenylbutanoate;CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@H](CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)O
+53;44284870;1-hydroxy-7-{[(2-hydroxy-2-phenylpropanoyl)oxy]methyl}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O
+54;44374459;(1R)-7-[(benzoyloxy)methyl]-1-hydroxy-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)C3=CC=CC=C3)[O-]
+55;44374601;(1R,7aR)-7-{[(2,3-dihydroxy-2-methylbutanoyl)oxy]methyl}-1-hydroxy-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O
+56;44559289;1: 7-Acetylscorpioidine;C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O
+57;71449185;1: (1S,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2S)-2-hydroxy-2-phenylbutanoate;CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)CO)O
+58;71449186;1: (1S,7aR)-1-{[(2S)-2-hydroxy-2-phenylbutanoyl]oxy}-7-(hydroxymethyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)CO)[O-])O
+59;71458133;1: (1S,7aR)-7-{[(2-hydroxy-2-phenylbutanoyl)oxy]methyl}-1-{[(2S)-2-hydroxy-2-phenylbutanoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)C(CC)(C4=CC=CC=C4)O)[O-])O
+60;76313095;1: (1S,7aR)-7-({[(2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)C)O)[O-]
+61;76315880;1: (1R,5R,6R,17R)-5,6,7,7-tetramethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C[C@@H]1[C@H](C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)C)C
+62;76330453;1: Acetylusaramine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(COC(=O)C)O)C
+63;76334042;1: Echimidine N-oxide;C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]
+64;59827875;1: (1R,4Z,17R)-4-ethylidene-7,7-dimethyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C
+65;91554673;1: (1R,17R)-4-ethylidene-7,7-dimethyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;CC=C1CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C
+66;31745;1: 12,18-dihydroxy-13,19-didehydrosenecionan-11,16-dione;CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+67;33555;1: Acetylheliotrine;CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O
+68;43040;1: 7,9-Di-n-valerylheliotridine;CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC
+69;72614;1: Jaconine;C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(C(C)Cl)O
+70;107939;1: (1R,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-14-olate;CC=C1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+71;119052;1: Jacozine;C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O
+72;119390;1: [7-(2-methylbut-2-enoyloxy)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate;CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
+73;148316;1: Retronecine-7:9-(p-chlorobenzoate);C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl
+74;148317;1: [(7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate;COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+75;148318;1: Retronecine-7,9-piperonylate;C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6
+76;148326;1: Retronecine 7,9-phenylacetate diester;C1CN2CC=C([C@@H]2[C@@H]1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4
+77;153499;1: Senecivernine;CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
+78;156006;1: Acetyllycopsamine;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O
+79;156038;4,9-dihydroxy-8-methyl-4,9-bis(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.0¹?,¹?]nonadec-13-ene-3,6,10-trione;CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O
+80;156169;1: Crotananine;CC1C(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1C)O)C
+81;156170;Cronaburmine;CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C
+82;156778;1: Uplandicine;C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O
+83;157017;1: 7H-(1,5,10)Trioxacyclotetradecino(7,8,9-gh)pyrrolizine-2,5,9(8H)-trione,3,4,11,13,15,16,16a,16b-octahydro-3,4,8-trihydroxy-3-(1-hydroxy-1-methylpropyl)-7-methyl-8-(1-methylethyl)-, (16aR,16bR)-;CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O)O
+84;158192;1: Senecicannabine;C[C@H]1C2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O
+85;162662;1: Retronecine 7,9-bis(p-nitrobenzoate);C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+86;165417;1: Sceleratin;C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C
+87;165551;1: Retusamine;CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C
+88;167211;1: Retronecine 7,9-isovalerate diester;CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C
+89;169196;1: Crosemperine;C[C@H]1[C@H](C(=O)O[C@@H]2CC[N@+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C)C(C)C
+90;169779;1: Emiline;CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)O)C)(C)O
+91;179107;1: Latifoline-N-oxide;CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-]
+92;180203;1: Aucherine;CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O
+93;180509;1: Uluganine;CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O
+94;181267;1: 8,12-dihydroxy-4-methyl-11,16-dioxo-15,20-dihydro-15,20-epoxysenecionan-4-ium;CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C
+95;181871;1: Yamataimine;CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+96;181990;1: Bisline;CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C)O
+97;182761;1: (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate;CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C
+98;186182;1: Retronecine N-ethylcarbamate diester;CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC
+99;186973;1: (1r,7ar)-7-(methoxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl ethylcarbamate;CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC
+100;186974;1: Retronecine 9-(N-ethylcarbamate);CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+101;186977;1: 7-{[(2,3-dihydroxy-2-methylbutanoyl)oxy]methyl}-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl 2,3-dihydroxy-2-methylbutanoate;CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O
+102;186980;1: O-Acetylcallimorphine;CCC(C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)OC(=O)C
+103;187805;Triacetylindicine;CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C
+104;188435;1: Retroisosenine;C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@]1(O2)C)C
+105;189677;1: Othonnine;CCC1([C@@H](C(C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O
+106;190233;1: 4-hydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dione 11-oxide;CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-]
+107;213104;1: Diacetylmonocrotaline;CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C
+108;427386;1: 7-(hydroxymethyl)-4-propyl-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol;CCC[N+]12CCC(C1C(=CC2)CO)O
+109;427628;1: 5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+110;427631;1: 5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-13-(prop-2-en-1-yl)-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C
+111;427636;1: 4-ethyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol;CC[N+]12CCC(C1C(=CC2)CO)O
+112;428743;1: (7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate;CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O
+113;442740;1: Isolycopsamine;C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O
+114;442742;1: [(7S,8R)-7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;CC=C(C)C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
+115;494923;1: [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate;CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O
+116;522876;1: [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate;CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
+117;610955;1: Indicine pertrimethylsilyl ether;CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C
+118;636922;1: Retrohoustine;CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+119;638871;1: [(7R,8S)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate;C[C@@H]1C(=O)O[C@H]([C@]1(C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC(=O)C)O)C
+120;638872;1: (1R,7aR)-7-[[(Z)-2-Methyl-2-butenoyl]oxymethyl]-2,3,5,7a-tetrahydro-1H-pyrrolizine-1-ol;C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+121;3033169;1: 7,9-Dipivalylheliotridine;CC(C)(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C
+122;3038510;1: (1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol;C1C[N@+]2(CC=C([C@@H]2[C@@H]1O)CO)[O-]
+123;3080172;1: 9-O-(R(-)-2-(4'-Chlorophenyl)-2-hydroxybutyryl)retronecine N-oxide;CC[C@@](C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)O)[O-])O
+124;3085052;1: Croburhine;CCC1(C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O)C
+125;3086069;1: Spiraline;C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@]([C@H](C(=O)O1)O)(C(C)C)O)(C(C)C)O
+126;3360000;1: O7-Methylretronecine;COCC1=CCN2C1C(CC2)O
+127;5036864;1: 4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-5,11-diene-3,8-dione;CC=C1C=C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)C
+128;5134178;1: (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-(1-methoxyethyl)-3-methylbutanoate;CC(C)C(C(C)OC)C(=O)OCC1=CCN2C1C(CC2)O
+129;5255771;1: 5,6-dihydroxy-6-(hydroxymethyl)-5-methyl-4-(propan-2-yl)-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O
+130;5281721;1: Rivularine;C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO
+131;5318830;1: [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate;C/C=C(\C)/C(=O)OCC1=CCN2C1[C@@H](CC2)O
+132;5319875;1: (4R,5R,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C[C@H]1C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]1(C)O)(C)O
+133;5319976;1: [(7R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+134;5320165;1: (1R,4E)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C/1\CC(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)O)C
+135;5321160;1: (1R,5R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C[C@@H]1C(C(C(=O)OCC2=CCN3C2[C@@H](CC3)OC(=O)C1(C)O)(CO)O)C
+136;5368830;1: Doriasenine;C/C=C(/CO)\C(=O)OCC1=CCN2C1C(CC2)OC(=O)/C=C(\C)/CO
+137;5379437;1: (4E)-5,7-bis(acetyloxy)-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium;C/C=C/1\C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+138;5566367;1: (1R,4Z,7S,17S)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/CC(=C)[C@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O
+139;5969895;1: (4E)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C/1\CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O
+140;6104648;1: (4E)-4-ethylidene-7-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-14-olate;C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(C)O)C
+141;6254547;1: 4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0<14,17>]he ptadeca-5,11-diene-3,8-dione;C/C=C/1\C=C(/C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)\C
+142;6351912;1: (1R,7aR)-7-({[(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O
+143;6429351;1: 5,6-Dihydro-7,9-dimethoxy-7H-pyrrolizine;COCC1=CCN2C1[C@@H](CC2)OC
+144;6429352;1: 7-acetyl-9-(2,3-dihydroxybutyryl) retronecine;CC(C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)O
+145;6429354;1: 7-acetyl-9-(2-hydroxy-3-methylbutyryl) retronecine;CC(C)C(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O
+146;6429355;1: 7-acetyl-9-(2-methylbutyryl) retronecine;CCC(C)C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C
+147;6429356;1: 7-Acetylretronecine;CC(=O)O[C@@H]1CCN2C1C(=CC2)CO
+148;6431047;1: 3'-Acetylheliosupine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O
+149;6431048;1: 7-(2-Methylbutyryl)-9-(2,3-dihydroxybutyryl) retronecine;CCC(C)C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
+150;6433648;1: Istidine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)[O-])(CO)O)C
+151;6433995;1: Hydroxysenkirkine;C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C
+152;6437833;1: (4Z)-7-(acetyloxy)-4-ethenyl-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-4,11-dien-14-ium;CC1/C=C(/C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)O)C)\C=C
+153;6437851;1: (1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizinium, 3-ethylidene-2,3,4,5,6,7,9,11,13,14,14a,14b-dodecahydro-6,14b-dihydroxy-5,6,12-trimethyl-2,7-dioxo-, (3Z,5R,6R,14aR,14bS)-(partial)-;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@]2([C@@H](CC3)OC1=O)O)C)(C)O)C
+154;6440495;1: Symphytine oxide;C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O)[O-]
+155;6440559;1: 2H-(1,6)Dioxacyclotridecino(2,3,4-gh)pyrrolizine-2,8(5H)-dione,6,7,10,12,14,15,15a,15b-octahydro-7-hydroxy-4,6,7-trimethyl-, (3Z,6R,7R,15aR,15bR)-;C[C@@H]1C/C(=C/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C
+156;6440796;1: Triangularine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO
+157;6440923;1: Epoxyseneciphylline;C/C=C\1/CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+158;6441608;1: [(7R,8R)-7-[(E)-3-phenylprop-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-3-phenylprop-2-enoate;C1CN2CC=C([C@@H]2[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)COC(=O)/C=C/C4=CC=CC=C4
+159;6442429;1: Cynoglossamine;CC(C)[C@](C(C)OC(=O)/C=C/C1=CC=C(C=C1)O)(C(=O)OCC2=CCN3[C@H]2[C@H](CC3)O)O
+160;6442556;1: 9-Angeloylretronecine N-oxide;C/C=C(/C)\C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-]
+161;6442559;1: (4Z)-5,7-BIS(ACETYLOXY)-4-ETHYLIDENE-17-HYDROXY-6,7,14-TRIMETHYL-3,8-DIOXO-2,9-DIOXA-14-AZATRICYCLO[9.5.1.0(1)?,(1)?]HEPTADEC-11-EN-14-IUM;C/C=C\1/C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
+162;6442619;1: Seneciphylline N-oxide;C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
+163;6443105;1: [(7R,8R)-7-(ethylcarbamoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate;CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C
+164;6556553;1: (1S,4S,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-(propan-2-yl)-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;CC(C)[C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
+165;6708770;1: (1R,6R,7R)-4-ethylidene-7-hydroxy-7-(2-hydroxyethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H](CC3)OC1=O)(CCO)O)C
+166;7082455;1: (1R,7R,17S)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;CC=C1CC(=C)[C@@](C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC1=O)(C)O
+167;7224673;1: (1R,4E,5Z,7S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-5,11-diene-3,8-dione;C/C=C/1\C=C(/[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)\C
+168;7457361;1: (1R,8R)-4-benzyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol;C1C[N+]2(CC=C([C@@H]2[C@@H]1O)CO)CC3=CC=CC=C3
+169;9548770;1: Senecionan;C/C=C\1/C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C
+170;9975102;1: (1R,8S)-8-hydroxy-8-(hydroxymethyl)-4,6-dimethylidene-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-12-ene-3,9-dione;C=C1CC(=C)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@](C1)(CO)O
+171;10023607;1: (1S,7aR)-7-({[2-hydroxy-3-methoxy-2-(propan-2-yl)butanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate;C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)C)(C(C)OC)O
+172;10095536;1: [(1R,7aR)-1-[(3-hydroxy-3-methylbutanoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-[(1S)-1-(acetyloxy)ethyl]-2-hydroxy-3,3-dimethylbutanoate;C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)OC(=O)C
+173;10251171;1: [(1R,7aR)-1-[(3-hydroxy-3-methylbutanoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3,3-dimethylbutanoate;C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)C)O)O
+174;10253491;1: (1S,7aR)-7-({[3-(acetyloxy)-2-hydroxy-2-(2-hydroxypropan-2-yl)butanoyl]oxy}methyl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O)[O-]
+175;10412383;1: (1S,7aR)-7-({[3-(acetyloxy)-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoyl]oxy}methyl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)OC(=O)C)O)[O-]
+176;10548599;1: (1R,5S,6R,7R,8S,18R)-5,7,8-trimethyl-3,9-dioxo-2,10,19-trioxa-15-azatetracyclo[10.5.1.1?,?.0¹?,¹?]nonadec-12-en-6-yl acetate;C[C@@H]1[C@H]([C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)C)OC(=O)C
+177;10569935;1: (1R,5R,7S,8S,18R)-7-hydroxy-5,7,8-trimethyl-2,10,19-trioxa-15-azatetracyclo[10.5.1.1?,?.0¹?,¹?]nonadec-12-ene-3,9-dione;C[C@@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@](O1)([C@@](C2)(C)O)C
+178;10572157;1: (1R,5S,6R,16S)-6-(benzyloxy)-5,6-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C[C@H]1CC(=O)O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4
+179;10577975;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethyl-5-oxo-5-[(3-sulfanylpropyl)sulfanyl]pentanoate;C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=C(C=C3)OC
+180;10597940;1: (1R,5R,6S,16R)-6-[(4-methoxyphenyl)methoxy]-5,6-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C[C@@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]1(C)OCC4=CC=C(C=C4)OC
+181;10639512;1: 7-Angeloyl-9-(2-methylbutyryl)retronecine;CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C
+182;10696910;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2-[(4-methoxyphenyl)methoxy]-2,3-dimethylbutanoate;C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=C(C=C4)OC
+183;10710914;1: 7-Tigloyl-9-(2-methylbutyryl)retronecine;CCC(C)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C
+184;10719345;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-2-(benzyloxy)-4-(1,3-dithian-2-ylidene)-2,3-dimethylbutanoate;C[C@H](C=C1SCCCS1)[C@@](C)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)OCC4=CC=CC=C4
+185;10759513;1: 7-Angeloyl-9-(2,3-dihydroxybutyryl)retronecine;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O
+186;10838897;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-2-(benzyloxy)-2,3-dimethyl-5-oxo-5-[(3-sulfanylpropyl)sulfanyl]pentanoate;C[C@H](CC(=O)SCCCS)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCC3=CC=CC=C3
+187;10938567;1: (2Z,4R,5R)-6-{[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methoxy}-2-ethylidene-4,5-dimethyl-5-[(methylsulfanyl)methoxy]-6-oxohexanoic acid;C/C=C(/C[C@@H](C)[C@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)OCSC)\C(=O)O
+188;10939203;1: 1-(benzyloxy)-7-[(benzyloxy)methyl]-4-methyl-7a-(sulfonatooxy)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)[O-])OCC4=CC=CC=C4
+189;10991752;1: (1R,7aR)-7-{[(tert-butyldimethylsilyl)oxy]methyl}-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C
+190;10992912;1: Acetyldulciformine N-oxide;CC[C@H]1C[C@@H]([C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C)C
+191;10996028;1: (1R,7aR)-7-{[(tert-butyldimethylsilyl)oxy]methyl}-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 1-[2-(trimethylsilyl)ethyl] (2R,3R,4R)-2-[(tert-butyldimethylsilyl)oxy]-2,3,4-trimethyl-5-methylidenehexanedioate;C[C@H]([C@@H](C)[C@](C)(C(=O)OCC[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C
+192;11008580;1: methyl (1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carboxylate;COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O
+193;11011039;1: (1R,7aR)-7-{[(tert-butyldimethylsilyl)oxy]methyl}-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol;CC(C)(C)[Si](C)(C)OCC1=CCN2[C@H]1[C@@H](CC2)O
+194;11014516;"1: (1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol; dibutylstannane";CCCC[Sn]CCCC.C1CN2CC=C([C@@H]2[C@@H]1O)CO
+195;11058357;1: (1R,4E,6R,7R,17R)-4-ethylidene-6,7-dimethyl-7-[(methylsulfanyl)methoxy]-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C
+196;11068907;1: (1R,4S,6S,7S,17R)-4-ethyl-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-7-yl acetate;CC[C@H]1C[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
+197;11241297;1: [(1S,7aR)-1-(tert-butoxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methanol;CC(C)(C)O[C@H]1CCN2[C@@H]1C(=CC2)CO
+198;11436705;1: ethyl (1S,7aR)-1-(tert-butoxy)-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carboxylate;CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C
+199;11522514;1: (S)-2-Hydroxy-2-[(S)-1-hydroxyethyl]-4-methylvaleric acid [(7S,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizine-1-yl]methyl ester;C[C@@H]([C@@](CC(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O
+200;11594349;1: (1R,3R,4R,14R)-4-hydroxy-3-methyl-4-(propan-2-yl)-2,6-dioxa-11-azatricyclo[6.5.1.0¹¹,¹?]tetradec-8-en-5-one;C[C@@H]1[C@@](C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)(C(C)C)O
+201;11618501;1: methyl (1R,7aR)-1-[(1S)-1-[2,4,6-tris(propan-2-yl)phenyl]ethoxy]-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carboxylate;C[C@@H](C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)O[C@@H]2CCN3[C@@H]2C(=CC3)C(=O)OC
+202;11811349;1: (1R,4Z,6R,7R,17R)-4-ethylidene-6,7-dimethyl-7-[(methylsulfanyl)methoxy]-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OCSC)C
+203;11827237;1: 1-(benzyloxy)-7-[(benzyloxy)methyl]-7a-({[(Z)-[methoxy(oxido)methylidene]amino]sulfonyl}oxy)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)/N=C(/[O-])\OC)OCC4=CC=CC=C4
+204;11827238;1: 1-(benzyloxy)-7-[(benzyloxy)methyl]-7a-{[(methoxycarbonyl)sulfamoyl]oxy}-4-methyl-2,3,5,7a-tetrahydro-1h-pyrrolizinium;C[N+]12CCC(C1(C(=CC2)COCC3=CC=CC=C3)OS(=O)(=O)NC(=O)OC)OCC4=CC=CC=C4
+205;12085704;1: Leptanthine N-oxide;C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])(C(C)(C)O)O)O
+206;12085705;1: Leptanthine;C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)(C(C)(C)O)O)O
+207;12085706;1: 3'-O-Acetylechihumiline N-oxide;C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])(C(C)(C)O)O)OC(=O)C
+208;12299896;1: (1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+209;12308839;1: Hydroxymyoscorpine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)(C)O)O
+210;13195112;1: 7-Tigloylretronecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO
+211;13258912;1: (1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-14-olate;C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
+212;14313395;1: [(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]3([C@H](C(=O)O[C@H]3C)C)O
+213;14313398;1: 9-Tigloylretronecine;C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+214;14589301;1: (1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl benzoate;C1CN2CC=C(C2C1O)COC(=O)C3=CC=CC=C3
+215;14680172;1: Parsonsianine;CC[C@@]1([C@H](OC(=O)[C@H]([C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)(C(C)C)O)O)C)O
+216;14825842;1: Eruciflorine;C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O
+217;14845641;1: Parsonsianidine;CCC(C)[C@]1([C@H](C(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CC)O)C)O)O
+218;14845643;1: 17-Methylparsonsianidine;CCC(C)[C@]1([C@H](C(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O
+219;15060933;1: Parsonsine;C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O
+220;15060936;1: 14-Deoxyparsonsianidine;CCC(C)[C@]1(CC(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CC)O)C)O
+221;15240755;1: 3'-Acetylindicine;C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C
+222;15286355;1: Echihumiline;C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O
+223;15286357;1: 7-Senecioylretronecine;CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)C
+224;15286358;1: Echiupinine;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)O)O
+225;15558714;1: Dicrotaline;CC1(CC(=O)OCC2=CCN3C2C(CC3)OC(=O)C1)O
+226;15559784;1: 2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizine-7-methanol 4-oxide;C1C[N+]2(CC=C(C2C1O)CO)[O-]
+227;15765644;1: 3'-Acetylechimidine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)(C)O)O
+228;15765645;1: 9-Senecioylretronecine;CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)C
+229;15967910;1: (1R,4Z,6R,7R)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-17-olate;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(C)O)C
+230;16687858;1: (7R,12R)-9,9-dibutyl-8,10-dioxa-4-aza-9-stannatricyclo[5.4.1.0?,¹²]dodec-1-ene;CCCC[Sn]1(OCC2=CCN3[C@H]2[C@H](O1)CC3)CCCC
+231;20056157;1: (4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;C[C@H]1C(=O)OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)[O-]
+232;20056173;1: (1R,5R,7R,8S,15S,18R)-15-(chloromethyl)-5,7,8-trimethyl-3,9-dioxo-2,10,19-trioxa-15-azatetracyclo[10.5.1.1?,?.0¹?,¹?]nonadec-12-en-15-ium;C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)CCl)C
+233;20106090;1: (1S,7aR)-1-hydroxy-7-[({2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl}oxy)methyl]-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[C@H](C(C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)C)O)OC
+234;20839516;1: (1R,4Z,6S,7S,17R)-4-ethylidene-7-hydroxy-6-(hydroxymethyl)-7-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C/C=C\1/C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)CO
+235;21124823;1: (1R)-4-ethyl-6,16-dihydroxy-4,6,13-trimethyl-5-methylidene-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;CCC1(CO[C@@H]2CC[N+]3(C2(C(=CC3)COCC(C1=C)(C)O)O)C)C
+236;21586628;1: (1R,7aR)-1-hydroxy-7-(hydroxymethyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[N+]12CC[C@H]([C@H]1C(=CC2)CO)O
+237;21586631;1: (1R,4Z,7R,8R,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadeca-4,12-diene-3,9-dione;C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C
+238;21606568;1: (1R,4Z,5S,6S,7S)-5,7-bis(acetyloxy)-4-ethylidene-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium-17-olate;C/C=C\1/[C@H]([C@@H]([C@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(C)OC(=O)C)C)OC(=O)C
+239;21671366;1: (1R,7aR)-7-[(benzyloxy)methyl]-1-[(2-methoxyethoxy)methoxy]-2,3,5,7a-tetrahydro-1H-pyrrolizine;COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCC3=CC=CC=C3
+240;21671448;1: (1S,7aS)-1-(benzyloxy)-7-[(benzyloxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizine;C1CN2CC=C([C@H]2[C@H]1OCC3=CC=CC=C3)COCC4=CC=CC=C4
+241;21762186;1: tert-butyl (1R,16R)-3,7-dioxo-2,8-dioxa-5,13-diazatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-5-carboxylate;CC(C)(C)OC(=O)N1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1
+242;21762187;1: (1R,16R)-2,8-dioxa-5,13-diazatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C1CN2CC=C3[C@@H]2[C@@H]1OC(=O)CNCC(=O)OC3
+243;21762188;1: (1R,16R)-5-(3-carboxypropanoyl)-3,7-dioxo-2,8-dioxa-5,13-diazatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;C1C[NH+]2CC=C3[C@@H]2[C@@H]1OC(=O)CN(CC(=O)OC3)C(=O)CCC(=O)O
+244;21762361;1: (1R,16R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;CC1(SCCCS1)CC2CC(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC(=O)C2
+245;21762363;1: 2-{[(Z)-{1-[(1R,16R)-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-5-yl]propan-2-ylidene}amino]oxy}acetic acid;C/C(=N/OCC(=O)O)/CC1CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1
+246;23305243;1: (4'E)-4'-ethylidene-7'-hydroxy-7'-methyl-2',9'-dioxa-14'-azaspiro[oxirane-2,6'-tricyclo[9.5.1.0¹?,¹?]heptadecan]-11'-ene-3',8'-dione;C/C=C/1\CC2(CO2)C(C(=O)OCC3=CCN4C3C(CC4)OC1=O)(C)O
+247;23305253;1: (1R,4Z,6R,7R,17S)-7,17-dihydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-en-14-ium;C[C@@H]1C/C(=C/CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C
+248;23350898;1: (1R,4E,6R,7S,17R)-4-ethylidene-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene;C/C=C/1\C[C@H]([C@@H](COCC2=CCN3[C@H]2[C@@H](CC3)OC1)C)C
+249;23968120;1: Rinderine;CC(C)C(C(C)C)(C(=O)OCC1=CCN2C1C(CC2)O)O
+250;26879145;1: (1R,7aR)-1-hydroxy-7-({[(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)C)O)O
+251;38364109;1: (1R,4S,5S,6S,16R)-4,5-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;C[C@@H]1C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+252;44374956;1: (1R)-1-hydroxy-7-{[(2-phenylacetyl)oxy]methyl}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)CC3=CC=CC=C3)[O-]
+253;53462637;1: (16aR,16bR)-3,4,8-trihydroxy-3-(2-hydroxybutan-2-yl)-7-methyl-8-(propan-2-yl)-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione;CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C(C)C)O)C)O)O)O
+254;56776345;1: 4,5-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;CC1C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(C1(C)O)(C)O
+255;71358863;1: 1H-Pyrrolizine-7-carboxylicacid, 2,3,5,7a-tetrahydro-1-hydroxy-, (1S,7aR)-;C1CN2CC=C([C@@H]2[C@H]1O)C(=O)O
+256;71440312;1: Callimorphine;CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C
+257;72701752;1: (1S,7aR)-1-hydroxy-7-{[(2,3,4-trihydroxy-2,3-dimethylpentanoyl)oxy]methyl}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)O)O
+258;72702799;1: Acetylrinderine N-oxide;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C)[O-])O)O
+259;72702800;1: (1S,7aR)-1-{[2,3-dihydroxy-2-(propan-2-yl)butanoyl]oxy}-7-({[2,3-dihydroxy-2-(propan-2-yl)butanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+260;73759932;1: Retronecine, bis(2-methylcrotonate);C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C
+261;73893110;1: (1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl acetate;CC(=O)OCC1=CCN2C1C(CC2)O
+262;73893120;1: [1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl acetate;CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C
+263;73893122;1: [1-(heptanoyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl heptanoate;CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC
+264;73893125;1: (1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-(2-hydroxy-3,4-dimethyl-5-oxooxolan-2-yl)acetate;CC1C(C(OC1=O)(CC(=O)OCC2=CCN3C2C(CC3)O)O)C
+265;78358487;1: Jacoline;C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O
+266;91735634;1: 7-(Acetoxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl tiglate;C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C
+267;91746708;1: (1'R,2S,3S,6'S,7'R,17'R)-7'-hydroxy-3,7'-dimethyldispiro[oxirane-2,4'-[2,9]dioxa-[14]azatricyclo[9.5.1.0¹?,¹?]heptadecane-6',2''-oxiran]-11'-ene-3',8'-dione;C[C@H]1[C@@]2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O
+268;91746994;1: Acetylerucifoline;C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@H](CC4)OC1=O)C)COC(=O)C
+269;91746995;1: Acetylgynuramine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)COC(=O)C
+270;91746999;1: Erucifoline (E );C/C=C/1\CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@@H](CC4)OC1=O)C)CO
+271;91747008;1: Creatonotine;CC[C@H](C)[C@@H](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+272;91747009;1: Dehydrojaconine;CC([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl
+273;91747010;1: Desoxyaxillarine;C[C@H]([C@]1(C[C@@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O
+274;91747011;1: Isocreatonotine;CC(C)[C@H](C(=O)O[C@@H]1CCN2C1C(=CC2)CO)O
+275;91747348;1: 7-acetyl-9-curassavoylheliotridine;CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O
+276;91747349;1: 7-acetyl-9-sarracinoylretronecine;CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)C
+277;91747351;1: 7-Diacetylintermedine;C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C
+278;91747352;1: 7-Diacetyllycopsamine;C[C@@H](C(C(C)C)(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)OC(=O)C
+279;91747355;1: 9-Curassavoylheliotridine;CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O
+280;91747358;1: Dihydroxytriangularicine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(CO)(C(C)O)O
+281;91747359;1: Dihydroxytriangularine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O
+282;91747605;1: beta.-isovaleryl echinatine;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(C)C
+283;91747606;1: beta.-tiglyl echinatine;C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C
+284;91747608;1: 7-Acetylechinatine;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O[Si](C)(C)C)O[Si](C)(C)C
+285;91747609;1: 7-Angelylechinatine;C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+286;91747611;1: 7-Tiglylechinatine;C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+287;91748008;1: 7-Senecioyllycopsamine;C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C=C(C)C
+288;91748009;1: Pycnanthine;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C(\C)/CO)O)O
+289;91748011;1: 7-Angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine;C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O
+290;91748012;1: 7-Angeloyl-9-(2-methylbutyryl)heliotridine;CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C
+291;91749686;1: 7-Tigloyl-9-dihydroxysenecioylretronecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O
+292;91749687;1: 9-Angeloylanacrotine;C/C=C\1/C[C@@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC1=O)(C)OC(=O)/C(=C\C)/C)C
+293;91749688;1: 9-Hydroxyheptanoylretronecine;CCCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O
+294;91749690;1: 9-Isosenecioylretronecine;CC(=C)CC(=O)OCC1=CCN2C1[C@@H](CC2)O
+295;91749691;1: Acetylsenecivernine;C[C@H]1[C@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C1=C)(C)OC(=O)C)C
+296;91749692;1: Methylmonocrotaline;C[C@]1(C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C([C@]1(C)O)(C)C)O
+297;91751310;1: 3'-Acetylechiupinine;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)O)OC(=O)C
+298;91751311;1: 3'-Acetylmyoscorpine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)C)O
+299;91751312;1: 3'-Benzoylindicine;C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C3=CC=CC=C3
+300;91751313;1: 3'-cis-Cinnamoylindicine;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@H](CC2)O)O)OC(=O)/C=C\C3=CC=CC=C3
+301;91751314;1: 3'-Dihydrocinnamoylindicine;C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)CCC3=CC=CC=C3
+302;91751316;1: 7-Propionylintermedine;CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
+303;91751437;1: [(1S,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 3-methylbut-2-enoate;CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)C
+304;91752775;1: (5R,9Z,12R,18R)-9-ethylidene-5,7-dimethyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.0?,?.0¹?,¹?]octadec-1(17)-ene-4,10-dione;C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)C
+305;91752874;1: 7-(1H-Pyrrol-2-yloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol;C1CN2CC=C(C2C1O)COC3=CC=CN3
+306;91752876;1: [7-(Hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 1H-pyrrole-3-carboxylate;COCC1=CCN2C1C(CC2)OC(=O)C3=CNC=C3
+307;91752877;1: [(7R)-7-Hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl hexanoate;CCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O
+308;91753270;1: Grahamine;CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C
+309;91753274;1: Pumiline A;CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@@]14CO4)(C)O
+310;91753673;1: 8-Epineosarracine;C/C=C(/C)\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C
+311;92167309;1: (1R,7aS)-1-hydroxy-7-(hydroxymethyl)-4-(prop-2-en-1-yl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C=CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O
+312;92170778;1: (1R,7aS)-1-hydroxy-7-({[(2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)OC
+313;92240481;1: [(1R,7aS)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@@H]1[C@@H](CC2)O)O)O
+314;92245581;1: (1R,7aS)-1-hydroxy-7-({[(2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O
+315;92245583;1: (1R,7aS)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)O)[O-])O)O
+316;92245889;1: (1R,4S,5S,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+317;92245890;1: (1R,4R,5S,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+318;92245891;1: (1S,4S,5S,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+319;92245892;1: (1S,4R,5S,6S,16R)-5,6-dihydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium-13-olate;C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]
+320;92254804;1: (1R,7aR)-7-({[(2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O)[O-]
+321;92258314;1: (1R,4S,5S,6S,16R)-5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+322;92258315;1: (1R,4R,5S,6S,16R)-5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+323;92258316;1: (1S,4S,5S,6S,16R)-5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+324;92258317;1: (1S,4R,5S,6S,16R)-5,6-dihydroxy-4,5,6,13-tetramethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-en-13-ium;C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C
+325;92258329;1: (1R,7aS)-4-ethyl-1-hydroxy-7-(hydroxymethyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;CC[N+]12CC[C@H]([C@@H]1C(=CC2)CO)O
+326;94908779;1: (1'R,2S,5'R,7'S,17'R)-7'-hydroxy-5',7'-dimethyl-4'-methylidene-2',9'-dioxa-14'-azaspiro[oxirane-2,6'-tricyclo[9.5.1.0¹?,¹?]heptadecan]-11'-ene-3',8'-dione;C[C@@H]1C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]14CO4)(C)O
+327;100854393;1: (1R,4S,5S,6S,16R)-4,5-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-10-ene-3,7-dione;C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@]1(C)O)(C)O
+328;100925967;1: Acetylduciformine;CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
+329;100979629;1: 12-(tert-Butyldimethylsiloxy)-14-methyl-21-norsenecionan-11,16-dione;C[C@@H]1C(C(=C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O[Si](C)(C)C(C)(C)C)C
+330;100979630;1: 9,12-Bis(tert-butyldimethylsiloxy)-10-[1-(trimethylsilyl)ethyl]-14-methyl-21-nor-9,10-secosenecionan-11,16-dione;C[C@H](C(C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C)(C)C(C)(C)C)[C@](C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
+331;100979631;1: 9-Hydroxy-12-(tert-butyldimethylsiloxy)-10-[1-(trimethylsilyl)ethyl]-14-methyl-21-nor-9,10-secosenecionan-11,16-dione;C[C@H](C(C)C(=C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)[C@](C)(C(=O)OC(C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
+332;101134822;1: Junceine;CC(C)C1C[C@]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)(C)O
+333;101244775;1: (2S,3S)-2,3-Dihydroxy-2-ethylbutanoic acid [(7R)-7beta-hydroxy-5,6,7,7aalpha-tetrahydro-3H-pyrrolizine-1-yl]methyl ester;CC[C@]([C@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
+334;101244776;1: 2,3-Dihydroxy-2-ethylbutanoic acid (1R)-7-(hydroxymethyl)-2,3,5,7abeta-tetrahydro-1H-pyrrolizine-1alpha-yl ester;CCC(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O
+335;101286187;1: (1R,4R,7aS)-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;C[N@+]12CC[C@H]([C@]1(C(=CC2)CO)O)O
+336;101288094;1: Pentanedioic acid 1-[(1R)-2,3,5,7abeta-tetrahydro-1alpha-hydroxy-1H-pyrrolizin-7-yl]methyl 5-(2,2,2-trichloroethyl) ester;C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CCCC(=O)OCC(Cl)(Cl)Cl
+337;101289784;1: Crotastriatine;C/C=C/1\C[C@H]([C@H](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)C
+338;101339003;1: Aspermine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O
+339;101339004;1: 7-Acetyllycopsamine N-oxide;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C)[O-])O)O
+340;101339005;1: Uplandicine N-oxide;CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O
+341;101339006;1: Echiumine N-oxide;C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]
+342;101360987;1: (2S,3S)-2,3-Dihydroxy-2-isopropylbutanoic acid [(1R)-2,3,5,7abeta-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizine 4-oxide]-1alpha-yl ester;C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O)O
+343;101526911;1: Acetylsenecionin;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C
+344;101602684;1: Heliospathine;CCC(C)C(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O
+345;101605596;1: 12-Seco-14-deoxyparsonsianine-13-methyl ester;CC[C@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@](CC(=O)OC)(C(C)C)O)O
+346;101609673;1: Myoscorpine N-oxide;C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]
+347;101609674;1: Echiupinine-N-oxide;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)O
+348;101613210;1: Ideamine A N-oxide;CC[C@]([C@H](C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O
+349;101613211;1: Parsonsine 4-oxide;C[C@@H]1[C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)[O-])(C(C)C)O
+350;101616166;1: Ideamine B N-oxide;CC[C@@]1([C@@H](OC(=O)C[C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC1=O)[O-])(C(C)C)O)C)O
+351;101635998;1: 13-O-Acetyldicrotaline;CC(=O)O[C@]1(CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1)C
+352;101648301;1: (2R,3S)-2-Isopropyl-2,3-bis[(trimethylsilyl)oxy]butanoic acid [[(1R)-2,3,5,7abeta-tetrahydro-1alpha-[(trimethylsilyl)oxy]-1H-pyrrolizin]-7-yl]methyl ester;C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
+353;101664189;1: 16-Deoxyparsonsianidine N-oxide;CCC(C)[C@]1(CC(=O)O[C@@H]([C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CC)O)C)O
+354;101674026;1: Lithosenine;C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)O
+355;101674027;1: Acetyllithosenine;C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)OC(=O)C
+356;101696510;1: (1R,7aR)-7-({[(2R)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy}methyl)-1-{[(2E)-4-hydroxy-3-methylbut-2-enoyl]oxy}-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C=C(\C)/CO)[O-])(C(C)(C)O)O)O
+357;101705400;1: [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate;C/C=C(/CO)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O
+358;101705715;1: Neotriangularicine;C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO
+359;101779180;1: Crotalanan;C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C
+360;101915797;1: 5'-Acetyllasiocarpine;C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)OC(=O)C)O
+361;101915798;1: 7-Acetyleuropine;C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)(C)O)O)OC
+362;101915799;1: 5'-Acetyllasiocarpine N-oxide;C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)OC(=O)C)O)[O-]
+363;101949642;1: Merenskine;C[C@@H]1[C@H]([C@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(CCl)O)C
+364;102004942;1: Ligularine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)[O-])C)(CO)O)C
+365;102064908;3'-Acetylindicine N-oxide;C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)OC(=O)C
+366;102090418;1: Crobarbatine;C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O
+367;102092537;1: (12S)-12-Hydroxyretroisosenine;C[C@]12CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@](O1)([C@@](C2)(C)O)C
+368;102115589;1: (1S)-1-hydroxy-4-{[(1S)-1-hydroxy-2,3-dihydro-1H-pyrrolizin-7-yl]methyl}-7-({[2-hydroxy-3-methoxy-2-(propan-2-yl)butanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium;CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1[C@H](CC2)O)CC3=C4[C@H](CCN4C=C3)O)O
+369;102115628;1: Anadoline;C/C=C(\C)/C(=O)OCC(C)[C@@H]([C@@H](C)C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O
+370;102122201;1: 2'-Acetylheliotrine;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)OC(=O)C)OC
+371;102144111;1: Seneciphyllinine N-oxide;C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)OC(=O)C
+372;102207572;1: 5'-O-Acetylechimidine;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)OC(=O)C)O
+373;102228697;1: 2,3-Dihydroxy-2-(1-methylethyl)butanoic acid [[1-(2-isopropyl-2,3-dihydroxybutanoyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizine 4-oxide]-7-yl]methyl ester;CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O
+374;102228698;1: (2S,3R)-2,3-Dihydroxy-2-(1-methylethyl)butanoic acid [[(1R,7aS)-1alpha-acetoxy-2,3,5,7a-tetrahydro-1H-pyrrolizine 4-oxide]-7-yl]methyl ester;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@@H]1[C@@H](CC2)OC(=O)C)[O-])O)O
+375;102228699;1: 2,3,4-Trihydroxy-2,3-dimethylvaleric acid [[1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizine 4-oxide]-7-yl]methyl ester;CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O)O)O
+376;102445396;1: (1R,4R,6R,7S,17R)-4-[(1R)-1-chloroethyl]-4,7-dihydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadec-11-ene-3,8-dione;C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(CO)O)([C@@H](C)Cl)O
+377;102478913;1: (7R,8R)-Petranine;C/C=C(/C)\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3
+378;102588230;1: 2'',3''-Epoxyechiumine;CC1C(O1)(C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O
+379;118701696;1: (4S,8R,9S)-4,9-dihydroxy-8-methyl-4,9-bis(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.0¹?,¹?]nonadec-13-ene-3,6,10-trione;C[C@@H]1[C@](C(=O)OCC2=CCN3C2C(CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O
+380;5380224;1: Heleurine;C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC
+381;442706;1: Cynaustine;C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
+382;32319;1: Supinine N-oxide;C[C@@H](C(C(C)C)(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])O)O
+383;158633;1: Curassavinine;CCC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
+384;190040;1: Heleurine N-oxide;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)OC(=O)C)OC(=O)C
+385;5352405;1: (2-{[(2E)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl (2E)-2-methylbut-2-enoate;C/C=C(\C)/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C
+386;11723103;1: (7aS)-7-({[2-hydroxy-3-methoxy-2-(propan-2-yl)butanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium-4-olate;CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O
+387;91747534;1: (7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2E)-but-2-enoate;C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2
+388;91747615;1: (7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S)-3-methyl-2-[(trimethylsilyl)oxy]-2-[(1R)-1-[(trimethylsilyl)oxy]ethyl]butanoate;C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)O[Si](C)(C)C
+389;101044824;1: Ilamine;C[C@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)(C)O)O)OC
+390;101044825;1: Ilamine N-oxide;C[C@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)(C)O)O)OC
+391;5281720;1: Anacrotine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C
+392;5459074;1: Madurensine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3C2[C@@H]([C@@H](C3)OC1=O)O)(C)O)C
+393;5281752;1: Senkirkine;C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C
+394;5284440;1: Fukinotoxin;C[C@@H]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C
+395;5281740;1: Otonecine;CN1CC[C@H](C(=O)/C(=C\C1)/CO)O
+396;6441254;1: Acetylanonamine;C[C@@H]1C/C(=C\COC(=O)C)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C
+397;22310115;1: (4S,6R,7S,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate;C[C@@H]1C[C@@](C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)(C(C)O)O
+398;12041879;1: (1R,4Z,6R,7S,11Z)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione;C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(CO)O)C
+399;44559774;1: (1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione;C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C
+400;59827871;1: (1R,3'R,4R,6S,11Z)-3',6,7,7,14-pentamethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione;C[C@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(C)C)C
+401;119243;1: (1R,3'S,4S,6R,7R)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione;C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(CC=C(C3=O)COC(=O)[C@]1(C)O)C
+402;526538;1: 4,8-Secosenecionan-8,11,16-trione, 12-(acetyloxy)-4-methyl-;CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
+403;3713463;1: 4,7-dihydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione;";CC1CC(C(=O)OC2CCN(CC=C(C2=O)COC(=O)C1(C)O)C)(C(C)O)O"
+404;4095226;1: (4-ethenyl-6,6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl) acetate;CC(=O)OC1(C(=O)OCC2=CCN(CCC(C2=O)OC(=O)C(=CC1(C)C)C=C)C)C
+405;5281726;1: Doronine;C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)([C@@H](C)Cl)O
+406;5284370;1: Clivoline;C[C@@H]1/C=C(\C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C
+407;6324941;1: [(4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate;C[C@@H]1/C=C(\C(=O)OC2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C
+408;6428023;1: Acetylsenkirkine;C/C=C\1/C[C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+409;6440206;1: Neopetasitenine;C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)OC(=O)C)C
+410;6440207;1: Ligularidine;C/C=C/1\C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+411;6440919;1: Dihydroclivorine;CC/C/1=C/[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+412;6440920;1: Neoligularidine;C/C=C\1/C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+413;6440921;1: Ligularizine;C[C@@H]1CC2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@@]1(C)OC(=O)C)C
+414;6441405;1: Floradanin;C[C@@H]1CC(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O
+415;6442432;1: Desacetyldoronine;C[C@@H]1C[C@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C)(C(C)Cl)O
+416;10880125;1: [(6R)-6-(acetyloxy)-1-methyl-5-oxo-1,2,5,6,7,8-hexahydroazocin-4-yl]methyl acetate;CC(=O)OC/C/1=C/CN(CC[C@H](C1=O)OC(=O)C)C
+417;11111309;1: 4-(benzyloxy)-6-[(benzyloxy)methyl]-1-methyl-1,2,3,4,5,8-hexahydroazocin-5-one;CN1CCC(C(=O)/C(=C\C1)/COCC2=CC=CC=C2)OCC3=CC=CC=C3
+418;12304138;1: Crosemperine;CC1C(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)C1(C)O)C)C(C)C
+419;14313730;1: Senkirkine N-Oxide;C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C/C[N+](CC[C@H](C2=O)OC1=O)(C)[O-])(C)O)C
+420;21606532;1: (1R,4Z,5S,6S,7S,11Z)-7-(acetyloxy)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl acetate;C/C=C\1/[C@H]([C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+421;21627985;1: (1R,4S,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate;C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O
+422;89233061;1: [(6R)-6-methoxy-1-methyl-5-oxo-1,2,5,6,7,8-hexahydroazocin-4-yl]methyl (3S)-4-[(2S)-2-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2,3-trimethylbutanoate;CC1[C@](O1)(C[C@H](C)C(C)(C)C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC)C)CO
+423;91746989;1: Florosenine;C[C@@H]1C[C@@]2([C@@H](O2)C)C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@@]1(C)OC(=O)C)C
+424;91747000;1: Floricaline ;C[C@H]1C[C@](C(=O)O[C@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)(C(C)OC(=O)C)O
+425;91747001;1: Floridanine;C[C@H]1C[C@](C(=O)O[C@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)([C@H](C)O)O
+426;91753267;1: Croaegyptine;CC1C(C(C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C
+427;91753269;1: Desethylretusamine;CC1C2C(=O)O[C@H]3CCN(C/C=C(\C3=O)/COC(=O)C1(OC2=O)C)C
+428;91753273;1: O-Crotaverrine;C/C=C/1\C[C@@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)O)C
+429;91753275;1: (1S,11Z,18R)-4-ethyl-7,14,18-trimethyl-2,6,9-trioxa-14-azatricyclo[9.5.1.1?,?]octadec-11-ene-3,5,8,17-tetrone;CCC12[C@H](C(C(=O)OC/C/3=C/CN(CC[C@@H](C3=O)OC1=O)C)(OC2=O)C)C
+430;100925969;1: Hodgsonine;C[C@H]1/C=C(/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)\C(C)O
+431;101057317;1: (1S,4E,5S,6S,7S,11Z)-7-(acetyloxy)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl acetate;C/C=C/1\[C@H]([C@@H]([C@](C(=O)OC/C/2=C\CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C)OC(=O)C
+432;101096098;1: 4-Ethenyl-6,7,14-trimethyl-7-acetoxy-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-diene-3,8,17-trione;CC1/C=C(\C(=O)OC2CCN(C/C=C(/C2=O)\COC(=O)C1(C)OC(=O)C)C)/C=C
+433;101297578;1: Crotafoline;C/C=C/1\CC(C(C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)O)C
+434;101360988;1: 12-Acetoxysenkirkine;C/C=C\1/C[C@H]([C@@](C(=O)OC/C/2=C\CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C
+435;101543954;1: (1R,4R,5S,6R)-4-Isopropyl-5,5-(epoxymethano)-6-hydroxy-6,13-dimethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadeca-10-ene-3,7,16-trione;CC(C)[C@H]1C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]([C@@]13CO3)(C)O)C
+436;102059844;1: Onetine;C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(/C2=O)\COC(=O)[C@]1(C)O)C)([C@@H](C)O)O
+437;102496937;1: Crotavitelin;C[C@@H]1CC(=O)[C@@]2([C@]1(C(=O)OC/C/3=C/CN(CCC(C3=O)OC2=O)C)C)C
+438;102502161;1: (2R,3R)-2-[(2R,3R)-4-[[(6R)-5-Oxo-6-hydroxy-1-methyl-1-azacyclooctane-3-ene-4-yl]methoxy]-2,3-dimethyl-3-hydroxy-4-oxobutyl]-3-methyloxirane-2-carboxylic acid methyl ester;C[C@@H]1[C@](O1)(C[C@@H](C)[C@](C)(C(=O)OC/C/2=C/CN(CC[C@H](C2=O)O)C)O)C(=O)OC
+439;104764;1: Dehydromonocrotaline;C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3
+440;5281742;1: Platyphylline;C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+441;5281746;1: Sarracine;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO
+442;5281748;1: Senaetnine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+443;6440870;1: Dehydroretrorsine;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O)C
+444;6441180;1: Dehydroanacrotine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H]([C@@H](CN3C=C2)O)OC1=O)(C)O)C
+445;168571;1: Monocrotaline, alpha-epoxide;CC1C(=O)OC2CCN3C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4
+446;355833;1: 7-(-)-Trachelanthylplatynecine;C[C@@H]([C@](C(C)C)(C(=O)OC1CCN2C1C(CC2)CO)O)O
+447;5799962;1: Sarracine N-oxide;C/C=C(\C)/C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)/C(=C/C)/CO)[O-]
+448;38350;1: Platynecine-7,9-senecioate;CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C
+449;148320;1: [(1R,7S,8S)-7-(1,3-benzodioxole-5-carbonyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate;C1CN2CC[C@@H]([C@@H]2[C@@H]1COC(=O)C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC6=C(C=C5)OCO6
+450;148321;1: [(1S,7R,8R)-7-(3,4,5-trimethoxybenzoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,4,5-trimethoxybenzoate;COC1=CC(=CC(=C1OC)OC)C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC
+451;148322;1: Platynecine 7,9-isovalerate diester;CC(C)CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C
+452;151347;1: Platynecine 7,9-phenylacetate diester;C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)CC3=CC=CC=C3)OC(=O)CC4=CC=CC=C4
+453;151555;1: Platynecine 7,9-acetate diester;CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C
+454;156034;1: 2H-(1,6)Dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione,decahydro-4-hydroxy-3,4,5-trimethyl-, (8aR,13aR,13bR)-;CC1C(=O)OCC2CCN3C2C(CC3)OC(=O)C(C1(C)O)C
+455;162396;1: Platynecine-7:9-(p-nitrobenzoate);C1CN2CCC(C2C1COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
+456;178760;1: Thymidine, 2-O-(2,3-dihydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl)-, (R)-;CC1=CN(C(=NC1=O)OC2CCN3C2=C(C=C3)CO)[C@H]4C[C@@H]([C@H](O4)CO)O
+457;188434;1: Bulgarsenine;C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)C
+458;194088;1: Disenecioyldehydroretronecine;CC(=CC(=O)OCC1=C2[C@@H](CCN2C=C1)OC(=O)C=C(C)C)C
+459;232738;1: {7-[(2-methylbut-2-enoyl)oxy]-4-oxidohexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate;CC=C(C)C(=O)OC1CC[N+]2(C1C(CC2)COC(=O)C(=CC)CO)[O-]
+460;382065;1: [(1S,7R)-7-(2-methylbut-2-enoyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-(hydroxymethyl)but-2-enoate;CC=C(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO
+461;419279;1: 5,6-dihydroxy-5,6,7-trimethyl-4,8-dioxo-13-(trifluoroacetyl)-3,9,16-trioxa-13-azatetracyclo[8.6.1.0¹,¹?.0¹³,¹?]heptadecan-13-ium;CC1C(=O)OC2CC[N+]3(C2C4(COC(=O)C(C1(C)O)(C)O)C(C3)O4)C(=O)C(F)(F)F
+462;442746;1: Nemorensine;CC1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3[C@H](CC4)COC(=O)[C@@]1(O2)C)C
+463;442749;1: Parsonsine;C[C@@H]1[C@H](CC(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)C(C)C
+464;496831;1: Methyl 7-benzoyloxy-2-hydroxy-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate;COC(=O)C1C2C(CCN2C(=O)C1O)OC(=O)C3=CC=CC=C3
+465;526539;1: 8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-ene-3,9-dione;CC1CC(=CC(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)C
+466;4484072;1: 4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-11(17),12-dien-7-yl acetate;CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+467;4484073;1: [5-acetyloxy-7-(2-methylbut-2-enoyloxy)-6,7-dihydro-5H-pyrrolizin-1-yl]methyl 2-(3-methylbut-2-enoyloxymethyl)but-2-enoate;CC=C(C)C(=O)OC1CC(N2C1=C(C=C2)COC(=O)C(=CC)COC(=O)C=C(C)C)OC(=O)C
+468;5232043;1: 7-hydroxy-4-methoxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecane-3,8-dione;CC1CC(C(=O)OC2CCN3C2C(CC3)COC(=O)C1(C)O)OC
+469;5281722;1: Angularine;C/C=C\1/CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O
+470;5281745;1: Rosmarinine;C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)C
+471;5281749;1: Senampeline A;C/C=C(\C)/C(=O)O[C@@H]1C[C@@H](N2C1=C(C=C2)COC(=O)/C(=C/C)/COC(=O)C=C(C)C)OC(=O)C
+472;5320938;1: (1R,4R,5S,6R,10S,16R)-6-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadecane-3,7-dione;C[C@@H]1[C@@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+473;5321137;1: [7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate;C/C=C(\C)/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO
+474;5352420;1: Neosarracine;C/C=C(/C)\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO
+475;5916866;1: 2,12-dihydroxy-1,2-dihydrosenecionan-11,16-dione;C/C=C/1\CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
+476;6124067;1: (4Z)-4-ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadeca-11(17),12-dien-7-yl acetate;C/C=C\1/CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
+477;6428018;1: 7,9-Ditigloylplatynecine;C/C=C(\C)/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C
+478;6428020;1: 7-Tigloylplatynecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+479;6428026;1: 7-Angeloylplatynecine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+480;6428030;1: Sarranicine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO
+481;6429060;1: 7-angeloyl-9-(2,3-dihydroxy propanoyl) retronecine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O
+482;6429061;1: 7-Angeloyl-9-(hydroxypropenoyl) retronecine;C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O
+483;6429062;1: 7-Tigloyl-9-(2,3-dihydroxy propanoyl) retronecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O
+484;6429063;1: 7-Tigoyl-9-(hydroxypropenoyl) retronecine;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O
+485;6440039;1: Platynecine 7,9-cinnamate diester;C1CN2CC[C@H]([C@H]2[C@H]1COC(=O)/C=C/C3=CC=CC=C3)OC(=O)/C=C/C4=CC=CC=C4
+486;6441496;1: Dehydrosenecionine;C/C=C/1\C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O)C
+487;6442293;1: 12-O-Acetylrosmarinine;C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)(C)O)C
+488;6442685;1: Senampelin D;C/C=C(\C)/C(=O)OC/C(=C/C)/C(=O)OCC1=C2[C@@H](C[C@@H](N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C
+489;6442687;1: [(5S,7R)-5-acetyloxy-7-[(E)-2-methylbut-2-enoyl]oxy-6,7-dihydro-5H-pyrrolizin-1-yl]methyl (E)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate;C/C=C(\C)/C(=O)OC/C(=C\C)/C(=O)OCC1=C2[C@@H](C[C@@H](N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C
+490;6445133;1: Dehydrolasiocarpine;C/C=C(\C)/C(=O)O[C@H]1CCN2C1=C(C=C2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
+491;6912281;1: Neoplatyphylline;C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
+492;10086314;1: Methyl (1S,7R,7aS)-7-(benzoyloxy)-3-oxo-hexahydro-1H-pyrrolizine-1-carboxylate;COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)C3=CC=CC=C3
+493;10344513;1: Methyl (1S,2R,7S,7aR)-7-(benzoyloxy)-2-{[(2S)-2-methoxy-2-phenylacetyl]oxy}-3-oxo-hexahydro-1H-pyrrolizine-1-carboxylate;CO[C@@H](C1=CC=CC=C1)C(=O)O[C@@H]2[C@H]([C@@H]3[C@H](CCN3C2=O)OC(=O)C4=CC=CC=C4)C(=O)OC
+494;10433214;1:  [(1S,7R,7aR)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-{[(3-hydroxy-3-methylbutanoyl)oxy]methyl}but-2-enoate;C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/COC(=O)CC(C)(C)O
+495;10497165;1: (1R,4Z,7S,8S,12S,18R)-8-hydroxy-5,7,8-trimethyl-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-ene-3,9-dione;C[C@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C
+496;10502318;1: (1R,5R,7R,8S,12S,15R,18R)-15-(chloromethyl)-5,7,8-trimethyl-3,9-dioxo-2,10,19-trioxa-15-azatetracyclo[10.5.1.1?,?.0¹?,¹?]nonadecan-15-ium;C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3[C@H](CC4)COC(=O)[C@]1(O2)C)CCl)C
+497;10572291;1: (1R,5S,6R,16R)-6-(benzyloxy)-5,6-dimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadecane-3,7-dione;C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4
+498;10717096;1: (1R,4Z,7R,8R,12S,18R)-15-(chloromethyl)-8-hydroxy-5,7,8-trimethyl-3,9-dioxo-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-en-15-ium;C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)CCl)/C
+499;10738499;1: (1R,4Z,7R,8R,12S,18R)-5,7,8-trimethyl-3,9-dioxo-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-en-8-yl acetate;C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)/C
+500;10739462;1: (1R,4Z,7R,8R,12S,18R)-8-(acetyloxy)-5,7,8-trimethyl-3,9-dioxo-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-en-15-ium-15-olate;C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)[O-])/C
+501;10787656;1: Callosine;C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](C[C@@H]3CC(=O)OC)COC(=O)[C@]1(C)O)/C
+502;11233017;1: (1R,7S,7aR)-1-(benzyloxy)-7-[(benzyloxy)methyl]-hexahydro-1H-pyrrolizine;C1CN2CC[C@H]([C@H]2[C@H]1COCC3=CC=CC=C3)OCC4=CC=CC=C4
+503;11303112;1: (1R,2R,7S,7aR)-2-hydroxy-7-(oxan-2-yloxy)-hexahydro-1H-pyrrolizine-1-carboxylic acid;C1CCOC(C1)O[C@H]2CCN3[C@@H]2[C@H]([C@H](C3)O)C(=O)O
+504;11369281;1: (1R)-2beta-Hydroxy-7alpha-tert-butoxy-2,3,5,6,7,7aalpha-hexahydro-1H-pyrrolizine-1beta-carboxylic acid ethyl ester;CCOC(=O)[C@H]1[C@H](CN2[C@H]1[C@H](CC2)OC(C)(C)C)O
+505;14287858;1: Dehydroriddelliine;C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O
+506;14589311;1: (3R,4S,5R,6R)-1-Aza-3-phenyl-4-[[(tert-butyldimethylsilyl)oxy]methyl]-6-hydroxybicyclo[3.3.0]octane-4-carboxylic acid gamma-lactone;CC(C)(C)[Si](C)(C)OC[C@]12[C@H](CN3[C@H]1[C@@H](CC3)OC2=O)C4=CC=CC=C4
+507;14589313;1: (3R,4S,5R,6R)-1-Aza-3-phenyl-4-(benzoyloxymethyl)-6-hydroxybicyclo[3.3.0]octane-4-carboxylic acid gamma-lactone;C1CN2C[C@@H]([C@]3([C@@H]2[C@@H]1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5
+508;14659818;1: (1S,7aalpha)-1beta-[[(E)-2-(Hydroxymethyl)-2-butenoyl]oxymethyl]-7beta-[[(Z)-2-methyl-2-butenoyl]oxy]hexahydro-1H-pyrrolizine 4-oxide;C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](CC2)COC(=O)/C(=C/C)/CO)[O-]
+509;16082455;1: (1S,7abeta)-Hexahydro-6alpha,7beta-di(methoxymethoxy)-1H-pyrrolizine-1beta,2alpha,3beta-tricarboxylic acid 3-ethyl 1,2-dimethyl ester;CCOC(=O)[C@@H]1[C@H]([C@@H]([C@@H]2N1C[C@@H]([C@H]2OCOC)OCOC)C(=O)OC)C(=O)OC
+510;21144858;1: [2-({[7-(methoxycarbonyl)-7-(phenylselanyl)-hexahydro-1H-pyrrolizin-1-yl]oxy}methyl)phenyl]azinic acid;COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4
+511;21581303;1: (1R,4Z,7S,8S,12S,18R)-8-hydroxy-5,7,8-trimethyl-3,9-dioxo-2,10-dioxa-15-azatricyclo[10.5.1.0¹?,¹?]octadec-4-en-15-ium;C[C@H]1C/C(=C\C(=O)O[C@@H]2CC[NH+]3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C
+512;21626760;1: (1S,7S,7aS)-1-{[2-(trimethylsilyl)ethoxy]methoxy}-7-({[2-(trimethylsilyl)ethoxy]methoxy}methyl)-hexahydro-1H-pyrrolizine;C[Si](C)(C)CCOCOC[C@H]1CCN2[C@@H]1[C@H](CC2)OCOCC[Si](C)(C)C
+513;21670206;1: (1S,2R,6R,7R,7aR)-6,7-Di-tert-butoxy-2-hydroxy-3-oxohexahydro-1H-pyrrolizine-1-carboxylic acid methyl ester;CC(C)(C)O[C@@H]1CN2[C@@H]([C@H]1OC(C)(C)C)[C@@H]([C@H](C2=O)O)C(=O)OC
+514;22524559;1: Neoangularine;C/C=C/1\CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O
+515;23305279;1: (1R,4E,6R,7R,11S,12S,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecan-12-yl acetate;C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)(C)O)C
+516;44148183;1: Senampeline E;C/C=C(\C)/C(=O)OC/C(=C\C)/C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C
+517;46861355;1: (15Z)-12-hydroxy-8-methyl-1,2-dihydrosenecionan-11,16-dione;C/C=C\1/CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C
+518;51413602;1: (1R,4E,6S,7S,11S,17R)-4-ethylidene-6,7-dimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecan-14-ium;C/C=C/1\C[C@@H]([C@@H](C(=O)OC[C@H]2CC[NH+]3[C@H]2[C@@H](CC3)OC1=O)C)C
+519;52340564;1: (1R,6R,7S,11R,17S)-4-ethylidene-7-hydroxy-6,7,17-trimethyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecan-14-ium;CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CC[NH+]3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C
+520;52340565;1: (1R,6R,7S,11R,17S)-4-ethylidene-7-hydroxy-6,7,17-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecane-3,8-dione;CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CCN3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C
+521;68380175;1: (5Z)-2,8-dioxa-13-azatricyclo[8.5.1.0¹³,¹?]hexadec-5-ene-3,7-dione;C1CN2CCC3C2C1COC(=O)/C=C\CC(=O)O3
+522;74934296;1: 3-{[3-(acetyloxy)-1-[(2-methylbut-2-enoyl)oxy]-2,3-dihydro-1H-pyrrolizin-7-yl]methoxy}-2-ethylidene-3-oxopropyl 2-methylbut-2-enoate;CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C
+523;91746536;1: [(1S,7R)-7-{[(2E)-2-methylbut-2-enoyl]oxy}-hexahydro-1H-pyrrolizin-1-yl]methyl (2E)-4-hydroxy-3-methylbut-2-enoate;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C=C(\C)/CO
+524;91746606;1: (1S,6S,7S,11S,12R,17S)-7-hydroxy-12-methoxy-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecane-3,8-dione;C[C@H]1C(CC(=O)O[C@H]2CCN3[C@H]2[C@@H](COC(=O)[C@@]1(C)O)[C@H](C3)OC)C
+525;91747012;1: (1S,4R,8R,9S,14R)-4-hydroxy-8-methyl-4,9-bis(propan-2-yl)-2,7,12-trioxa-17-azatricyclo[12.5.1.0¹?,²?]icosane-3,6,11-trione;C[C@@H]1[C@@H](CC(=O)OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@@](CC(=O)O1)(C(C)C)O)C(C)C
+526;91747610;1: 7-Angelylechinatine;C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+527;91747612;1: 7-Tiglylechinatine;C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C
+528;91747938;1: 7-Senecioylplatynecine;CC(=CC(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)C
+529;91747943;1: 9-O-Senecioylplatynecine;CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C)C
+530;91749424;1: Ipanguline D6;C1CN2CC[C@@H](C2[C@@H]1CO)OC(=O)CC3=CC=CC=C3
+531;91749426;1: Ipanguline A1;C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)O
+532;91749427;1: Ipanguline A2;C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O)OC(=O)C
+533;91749428;1: Ipanguline A3;C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+534;91749429;1: Ipanguline A4;CCC(C)C(=O)O[C@@H](C)[C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)O
+535;91749431;1: Ipanguline B2;C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)OC(=O)C
+536;91749432;1: Ipanguline B3;C[C@@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)OC(=O)C)OC(=O)C
+537;91749433;1: Ipanguline C1;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)O)O
+538;91749434;1: Ipanguline C2;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)O
+539;91749435;1: Ipanguline C3;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C)OC(=O)C
+540;91749436;1: Ipanguline C4;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@](C)([C@H](C)OC(=O)C(C)CC)O
+541;91749439;1: Ipanguline D12;C[C@@H]([C@@](C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O)O
+542;91749440;1: Ipanguline D13;C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO)O
+543;91749448;1: Isoipanguline A3;C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)CC3=CC=CC=C3)OC(=O)C)OC(=O)C
+544;91749449;1: Isoipanguline B1;C[C@H]([C@@](C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C3=CC=CC=C3O)O)O
+545;91749454;1: 7-(2-Methylbutylryl)platynecine;CCC(C)C(=O)O[C@@H]1CCN2C1[C@H](CC2)CO
+546;91749889;1: Ipanguline C5;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)OC(=O)/C(=C/C)/C)O
+547;91749890;1: Ipanguline C6;C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C)(C(C)O)O
+548;91753677;1: Procerine;CC(C(=O)C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](C(C2)O)CO
+549;91991897;1: {1-[(ethylcarbamoyl)oxy]-2,3-dihydro-1H-pyrrolizin-7-yl}methyl N-ethylcarbamate;CCNC(=O)OCC1=C2C(CCN2C=C1)OC(=O)NCC
+550;92019195;1: ethyl 2,7-bis(acetyloxy)-hexahydro-1H-pyrrolizine-1-carboxylate;CCOC(=O)C1C(CN2C1C(CC2)OC(=O)C)OC(=O)C
+551;92233018;1: (1R,7R,7aR)-1-({[(2Z)-2-(hydroxymethyl)but-2-enoyl]oxy}methyl)-7-{[(2E)-2-methylbut-2-enoyl]oxy}-octahydropyrrolizin-4-ium-4-olate;C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-]
+552;92246526;1: (1R,5S,6S,7S,10R,15R,17S)-5,6-dihydroxy-5,6,7-trimethyl-4,8-dioxo-13-(trifluoroacetyl)-3,9,16-trioxa-13-azatetracyclo[8.6.1.0¹,¹?.0¹³,¹?]heptadecan-13-ium;C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@@]4(COC(=O)[C@@]([C@@]1(C)O)(C)O)[C@@H](C3)O4)C(=O)C(F)(F)F
+553;92263445;1: (1R,7R,7aR)-1-({[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}methyl)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-octahydropyrrolizin-4-ium-4-olate;C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C/C)/CO)[O-]
+554;92263446;1: (1R,4E,6S,7R,11R,12S,17S)-4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹?,¹?]heptadecane-3,8-dione;C/C=C/1\C[C@@H]([C@@](C(=O)OC[C@@H]2[C@@H](CN3[C@@H]2[C@@H](CC3)OC1=O)O)(C)O)C
+555;93504569;1: (1R)-1-ethoxy-7-(ethoxymethyl)-2,3-dihydro-1H-pyrrolizine;CCOCC1=C2[C@@H](CCN2C=C1)OCC
+556;98567771;1: (1R,7R,7aR)-1-({[(2Z)-2-(hydroxymethyl)but-2-enoyl]oxy}methyl)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-octahydropyrrolizin-4-ium-4-olate;C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-]
+557;100916220;1: 11-O-Acetylbulgarsenine;C[C@@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)C
+558;100976533;1: Iodanthine;C[C@H]1CC(=CC(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)C
+559;101297661;1: Croalbidine;CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2[C@H](COC(=O)[C@]([C@]1(C)O)(C)O)[C@H](C3)O
+560;101324857;1: Pterophorine;C[C@H]1[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC(=O)C1=C)(C)OC(=O)C)C
+561;101360989;1: Platyphylline N-oxide;C/C=C\1/C[C@H]([C@@](C(=O)OC[C@@H]2CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
+562;101526912;1: 7-epi-Deacetylsenaetnin;C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CC(=O)N3C=C2)OC1=O)(C)O)C
+563;101689715;1: Dehydroseneciphylline;C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(C)O
+564;101793685;1: Lankongensisine;C[C@H]1CC2([C@@H]([C@]1(C(=O)OCC3CCN4[C@H]3C(CC4)OC2=O)C)C)O
+565;101992452;1: Dehydrotrichodesmine;CC(C)[C@@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@@]1(C)O)(C)O)C=C3
+566;102207684;1: [(1S,7R,7aR)-7-[(2-methylbutanoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3R)-2,3-dihydroxy-2-methylbutanoate;CCC(C)C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@](C)([C@@H](C)O)O
+567;102207687;1: 4-{[(1R,7S,7aR)-7-(hydroxymethyl)-hexahydro-1H-pyrrolizin-1-yl]oxy}-3-hydroxy-3-methyl-4-oxobutan-2-yl (2E)-2-methylbut-2-enoate;C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)CO)O
+568;102372765;1: (1S,7aalpha)-2beta-Hydroxy-3-oxo-7alpha-(tetrahydro-2H-pyran-2-yloxy)hexahydro-1H-pyrrolizine-1alpha-carboxylic acid ethyl ester;CCOC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1O)OC3CCCCO3
+569;102372767;1: (1S,7aalpha)-2beta-Hydroxy-7alpha-(tetrahydro-2H-pyran-2-yloxy)hexahydro-1H-pyrrolizine-1alpha-carboxylic acid ethyl ester;CCOC(=O)[C@@H]1[C@H](CN2[C@H]1[C@H](CC2)OC3CCCCO3)O
+570;102442056;1: Neocroalbidine;CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O)C
+571;102442057;1: Neocroalbidinone;CC[C@]1(C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O)C
+572;102588231;1: Dihydroheliospathuline N-oxide;C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(CC2)CO)[O-])O)O
+573;102596225;1: (1S,7aalpha)-1alpha,2beta,6beta-Triacetoxy-7alpha-(acetoxymethyl)hexahydro-1H-pyrrolizine;CC(=O)OC[C@H]1[C@@H](CN2[C@@H]1[C@@H]([C@H](C2)OC(=O)C)OC(=O)C)OC(=O)C
+574;102596226;1: (1S,7aalpha)-1alpha,2beta-Bis(tert-butyloxy)-6beta-acetoxy-7alpha-(pivaloyloxymethyl)hexahydro-1H-pyrrolizine;CC(=O)O[C@@H]1CN2C[C@@H]([C@H]([C@@H]2[C@H]1COC(=O)C(C)(C)C)OC(C)(C)C)OC(C)(C)C
+575;6440436;1: Petasinine;C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO
+576;656392;1: Cremastrine;CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
+577;10806120;1: 3'-Acetyltrachelanthamine;C[C@H]([C@@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)OC(=O)C
+578;10523;1: Trachelanthamine N-oxide;CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O
+579;26477;1: Trachelanthamine;CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O
+580;155104;1: Curassavine;CCC(C)C(C(C)O)(C(=O)OCC1CCN2C1CCC2)O
+581;155153;1: Heliovicine;C[C@@H]([C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O
+582;169554;1: Strigosine;CCC(C)(C(C(=O)OCC1CCN2C1CCC2)O)O
+583;4483893;1: (2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate;CC=C(C)C(=O)OCC1C2CCCN2CC1O
+584;5315247;;CCC(C(CC(C)C)(C(=O)OCC1CCN2C1CCC2)O)O
+585;10685701;1: Foridinine;C[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)(C)O)O)O
+586;13967757;1: 9-Acetyltrachelanthamidine;CC(=O)OC[C@@H]1CCN2[C@H]1CCC2
+587;46930232;;CCC(C)C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+588;51693704;;CC[C@](C)([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)O
+589;67189194;;CCCC(=O)OCC1CCN2C1CCC2
+590;91747354;1: 9-Angeloyltrachelanthamidine;C/C=C(/C)\C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+591;91747604;1: .beta.-angelyl-trachelanthamine;C/C=C(/C)\C(=O)OC(C)[C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O[Si](C)(C)C
+592;91747607;;C/C=C(\C)/C(=O)OC(C)[C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O[Si](C)(C)C
+593;91749893;1: Minalobine A;CC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+594;91749894;1: Minalobine B;C/C=C(\C)/C(=O)OC[C@@H]1CCN2[C@H]1CCC2
+595;91749895;1: Minalobine C;C[C@@](C=C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+596;91749896;1: Minalobine D;CCC(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+597;91749897;1: Minalobine I;CCC(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+598;91749898;1: Minalobine K;CCC(C)C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+599;91749899;1: Minalobine M;C/C=C(\C)/C(=O)OC(C)C(C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O
+600;101324794;1: Cornucervine;CC(C)C[C@@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(=O)OC)O
+601;101360427;1: (7aalpha)-1beta-(Acetoxymethyl)hexahydro-1H-pyrrolizine-3-one;CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2
+602;118701599;1: [(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate;C/C=C(/C)\C(=O)OC[C@H]1[C@H](CN2C1CCC2)O
diff --git a/pyrrolizidine-alkaloids/PA.DL.outcome.csv b/pyrrolizidine-alkaloids/PA.DL.outcome.csv
new file mode 100644
index 0000000..8708972
--- /dev/null
+++ b/pyrrolizidine-alkaloids/PA.DL.outcome.csv
@@ -0,0 +1,603 @@
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diff --git a/pyrrolizidine-alkaloids/PA.RF.outcome.csv b/pyrrolizidine-alkaloids/PA.RF.outcome.csv
new file mode 100644
index 0000000..5230806
--- /dev/null
+++ b/pyrrolizidine-alkaloids/PA.RF.outcome.csv
@@ -0,0 +1,603 @@
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diff --git a/pyrrolizidine-alkaloids/PA.SVM.outcome.csv b/pyrrolizidine-alkaloids/PA.SVM.outcome.csv
new file mode 100644
index 0000000..bb99927
--- /dev/null
+++ b/pyrrolizidine-alkaloids/PA.SVM.outcome.csv
@@ -0,0 +1,603 @@
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+507;NA;NA;1;NA;NA;1;NA;1;NA
+508;NA;NA;0;0;NA;NA;NA;NA;0
+509;NA;NA;0;NA;NA;0;NA;0;NA
+510;NA;NA;0;NA;NA;0;NA;0;NA
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+512;NA;NA;0;NA;NA;0;NA;NA;NA
+513;NA;NA;0;NA;NA;0;NA;0;NA
+514;NA;NA;0;NA;NA;0;0;NA;NA
+515;NA;NA;0;NA;NA;0;0;NA;NA
+516;NA;NA;NA;NA;0;NA;NA;NA;0
+517;NA;NA;0;NA;NA;0;0;NA;NA
+518;NA;NA;0;NA;NA;0;0;NA;NA
+519;NA;NA;0;NA;NA;0;0;NA;NA
+520;NA;NA;0;NA;NA;0;0;NA;NA
+521;NA;NA;0;NA;NA;0;0;NA;NA
+522;NA;NA;NA;NA;0;NA;NA;NA;0
+523;NA;NA;0;NA;NA;0;NA;NA;0
+524;NA;NA;0;NA;NA;0;0;NA;NA
+525;NA;NA;0;NA;NA;0;0;NA;NA
+526;NA;NA;0;NA;NA;0;NA;NA;0
+527;NA;NA;0;NA;NA;0;NA;NA;0
+528;NA;NA;0;NA;NA;0;NA;0;NA
+529;NA;NA;0;NA;NA;0;NA;NA;0
+530;NA;NA;0;NA;NA;0;NA;0;NA
+531;NA;NA;0;NA;NA;0;NA;NA;0
+532;NA;NA;0;NA;NA;0;NA;NA;0
+533;NA;NA;0;NA;NA;0;NA;NA;0
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+558;NA;NA;0;NA;NA;0;0;NA;NA
+559;NA;NA;0;NA;NA;0;0;NA;NA
+560;NA;NA;NA;NA;0;NA;0;NA;NA
+561;NA;NA;0;0;NA;NA;0;NA;NA
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+563;NA;NA;NA;NA;0;NA;0;NA;NA
+564;NA;NA;0;NA;NA;0;0;NA;NA
+565;NA;NA;NA;NA;0;NA;0;NA;NA
+566;NA;NA;0;NA;NA;0;NA;NA;0
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+568;NA;NA;0;NA;NA;0;NA;0;NA
+569;NA;NA;0;NA;NA;0;NA;0;NA
+570;NA;NA;0;NA;NA;0;0;NA;NA
+571;NA;NA;0;NA;NA;0;0;NA;NA
+572;NA;NA;0;0;NA;NA;NA;0;NA
+573;NA;NA;0;NA;NA;0;NA;NA;0
+574;NA;NA;0;NA;NA;0;NA;0;NA
+575;NA;NA;0;NA;NA;0;NA;NA;NA
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+578;NA;NA;0;0;NA;NA;NA;0;NA
+579;NA;NA;0;NA;NA;0;NA;0;NA
+580;NA;NA;0;NA;NA;0;NA;0;NA
+581;NA;NA;0;NA;NA;0;NA;0;NA
+582;NA;NA;0;NA;NA;0;NA;0;NA
+583;NA;NA;0;NA;NA;0;NA;0;NA
+584;NA;NA;0;NA;NA;0;NA;0;NA
+585;NA;NA;0;NA;NA;0;NA;0;NA
+586;NA;NA;0;NA;NA;0;NA;0;NA
+587;NA;NA;0;NA;NA;0;NA;0;NA
+588;NA;NA;0;0;NA;NA;NA;0;NA
+589;NA;NA;0;NA;NA;0;NA;0;NA
+590;NA;NA;0;NA;NA;0;NA;0;NA
+591;NA;NA;0;NA;NA;0;NA;0;NA
+592;NA;NA;0;NA;NA;0;NA;0;NA
+593;NA;NA;0;NA;NA;0;NA;0;NA
+594;NA;NA;0;NA;NA;0;NA;0;NA
+595;NA;NA;0;NA;NA;0;NA;0;NA
+596;NA;NA;0;NA;NA;0;NA;0;NA
+597;NA;NA;0;NA;NA;0;NA;0;NA
+598;NA;NA;0;NA;NA;0;NA;0;NA
+599;NA;NA;0;NA;NA;0;NA;0;NA
+600;NA;NA;0;NA;NA;0;NA;0;NA
+601;NA;NA;0;NA;NA;0;NA;0;NA
+602;NA;NA;0;NA;NA;0;NA;0;NA
diff --git a/scripts/pa-lazar-padel-model.rb b/scripts/pa-lazar-padel-model.rb
new file mode 100755
index 0000000..ee6e2f8
--- /dev/null
+++ b/scripts/pa-lazar-padel-model.rb
@@ -0,0 +1,25 @@
+#!/usr/bin/env ruby
+
+model_descriptor_names = File.read("10-fold-crossvalidations/lazar-padel/independent_variable_names").chomp.split(",").collect{|d| d.gsub('"','')}
+model_descriptors = File.readlines("10-fold-crossvalidations/lazar-padel/independent_variables").collect{|d| d.chomp.split(",")}
+model_means = File.read("10-fold-crossvalidations/lazar-padel/means").chomp.split(",").collect{|d| d.to_f}
+model_stdev = File.read("10-fold-crossvalidations/lazar-padel/standard_deviations").chomp.split(",").collect{|d| d.to_f}
+
+pa_descriptors = File.readlines("pyrrolizidine-alkaloids/PA-Padel-2D_m2.csv")
+pa_descriptor_names = pa_descriptors.shift.split(";")
+pa_descriptors = pa_descriptors.collect{|d| d.chomp.split(";").collect{|i| i.sub(',','.').to_f}}
+
+common_descriptor_names = model_descriptor_names & pa_descriptor_names
+common_descriptors_model_idx = common_descriptor_names.collect{ |n| model_descriptor_names.index n }
+common_descriptors_pa_idx = common_descriptor_names.collect{ |n| pa_descriptor_names.index n }
+
+new_model_descriptors = model_descriptors.collect { |row| common_descriptors_model_idx.collect{|i| row[i]} }
+new_pa_descriptors = pa_descriptors.collect { |row| common_descriptors_pa_idx.collect{|i| row[i] } }
+new_means = common_descriptors_model_idx.collect{|i| model_means[i]}
+new_stdev = common_descriptors_model_idx.collect{|i| model_stdev[i]}
+
+new_pa_descriptors = new_pa_descriptors.collect{|row| row.collect{|d| i = row.index(d); (d-new_means[i])/new_stdev[i]}}
+
+File.open("10-fold-crossvalidations/lazar-pa-padel/independent_variable_names","w+") {|f| f.puts common_descriptor_names.join(",")}
+File.open("10-fold-crossvalidations/lazar-pa-padel/independent_variables","w+") {|f| f.puts new_model_descriptors.collect{|d| d.join(",")}.join("\n")}
+File.open("10-fold-crossvalidations/lazar-pa-padel/pa_independent_variables","w+") {|f| f.puts new_pa_descriptors.collect{|d| d.join(",")}.join("\n")}
diff --git a/scripts/pa-table.rb b/scripts/pa-table.rb
new file mode 100755
index 0000000..559f99f
--- /dev/null
+++ b/scripts/pa-table.rb
@@ -0,0 +1,92 @@
+#!/usr/bin/env ruby
+
+puts '
+%\documentclass{article}
+%\usepackage{color, colortbl, a4wide}
+%\usepackage{longtable}
+%\begin{document}
+\pagestyle{empty}
+\definecolor{red}{rgb}{1,0,0}
+\definecolor{lightred}{rgb}{0.5,0,0}
+\definecolor{green}{rgb}{0,1,0}
+\definecolor{lightgreen}{rgb}{0,0.5,0}
+\definecolor{grey}{rgb}{0.5,0.5,0.5}
+\tiny
+\begin{longtable}{rcccccc}
+%\begin{tabular}{cccccc}
+ & & \multicolumn{2}{c}{lazar} & \multicolumn{3}{c}{R} \\\\
+'
+#header = ["ID","measured","lazar"]
+header = ["ID","Measured","MP2D","PaDEL"]
+tab = []
+=begin
+File.read("pyrrolizidine-alkaloids/180920_PA_complete_SMILES.csv").each_line do |l|
+  unless l.match("SMILES")
+    #tab << '\verb '+l.chomp.split(";")[2].sub('1: ','')#+'}'
+    tab << l.chomp.split(";")[0]
+  end
+end
+i = 0
+=end
+File.read("pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv").each_line do |l|
+  unless l.match("SMILES")
+    id,smi,exp,mut,p0,p1,max_sim,nn = l.chomp.split(",")
+    row = id
+    if exp == "1"
+      row += ' & \cellcolor{red} '
+    elsif exp == "0"
+      row += ' & \cellcolor{green} '
+    else
+      row += ' & \cellcolor{grey} '
+    end
+    if mut == "1"
+      max_sim.to_f < 0.5 ? row += '& \cellcolor{lightred}  ' : row += '& \cellcolor{red}  '
+    elsif mut == "0"
+      max_sim.to_f < 0.5 ? row += '& \cellcolor{lightgreen}  ' : row += '& \cellcolor{green}  '
+    else #if mut.nil? or mut.empty?
+      row += '& \cellcolor{grey} '
+    end
+    tab << row
+    #i += 1
+  end
+end
+i=0
+File.read("pyrrolizidine-alkaloids/lazar/pa-padel-predictions.csv").each_line do |l|
+  smi,exp,mut,p0,p1,max_sim,nn = l.chomp.split(",")
+  #p mut
+  if mut == "1"
+    max_sim.to_f < 0.5 ? tab[i] += '& \cellcolor{lightred}  ' : tab[i] += '& \cellcolor{red}  '
+  elsif mut == "0"
+    max_sim.to_f < 0.5 ? tab[i] += '& \cellcolor{lightgreen}  ' : tab[i] += '& \cellcolor{green}  '
+  else #if mut.nil? or mut.empty?
+    tab[i] += '& \cellcolor{grey} '
+  end
+  i += 1
+end
+Dir["pyrrolizidine-alkaloids/PA.*.outcome.csv"].each do |r|
+  header << r.sub('pyrrolizidine-alkaloids/PA.','').sub('.outcome.csv','')
+  i = 0
+  File.read(r).each_line do |l|
+    if i > 0
+      items = l.chomp.split(";")
+      items.shift
+      if items.uniq.include? "1"
+        tab[i-1] << ' & \cellcolor{red}'
+      elsif items.uniq.include? "0"
+        tab[i-1] << ' & \cellcolor{green}'
+      end
+    end
+    i += 1
+  end
+end
+#tab.collect!{|t| t + '\cellcolor{grey}  \\\\'}
+puts header.join(" & ")+" \\\\"
+puts '\hline'
+puts '\renewcommand{\arraystretch}{0.075}'
+tab.collect!{|t| t + ''}
+puts tab.join(" \\\\ \n")
+puts '
+%\end{tabular}
+\end{longtable}
+%\end{document}
+'
diff --git a/tables/pa-tab.tex b/tables/pa-tab.tex
new file mode 100644
index 0000000..bcba036
--- /dev/null
+++ b/tables/pa-tab.tex
@@ -0,0 +1,624 @@
+
+%\documentclass{article}
+%\usepackage{color, colortbl, a4wide}
+%\usepackage{longtable}
+%\begin{document}
+\pagestyle{empty}
+\definecolor{red}{rgb}{1,0,0}
+\definecolor{lightred}{rgb}{0.5,0,0}
+\definecolor{green}{rgb}{0,1,0}
+\definecolor{lightgreen}{rgb}{0,0.5,0}
+\definecolor{grey}{rgb}{0.5,0.5,0.5}
+\tiny
+\begin{longtable}{rcccccc}
+%\begin{tabular}{cccccc}
+ & & \multicolumn{2}{c}{lazar} & \multicolumn{3}{c}{R} \\
+ID & Measured & MP2D & PaDEL & RF & DL & SVM \\
+\hline
+\renewcommand{\arraystretch}{0.075}
+1 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{red} & \cellcolor{red} & \cellcolor{green} \\ 
+2 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{grey}  & \cellcolor{red} & \cellcolor{red} & \cellcolor{green} \\ 
+3 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+4 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+5 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+6 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+7 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+8 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+9 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{grey}  & \cellcolor{red} & \cellcolor{red} & \cellcolor{green} \\ 
+10 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{grey}  & \cellcolor{red} & \cellcolor{red} & \cellcolor{green} \\ 
+11 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+12 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+13 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+14 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+15 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+16 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+17 & \cellcolor{green} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{red} \\ 
+18 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+19 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+20 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+21 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+22 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+23 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+24 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+25 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+26 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{grey}  & \cellcolor{red} & \cellcolor{red} & \cellcolor{green} \\ 
+27 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{red}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+28 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+29 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+30 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+31 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+32 & \cellcolor{grey} & \cellcolor{red}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+33 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+34 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+35 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+36 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+37 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
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+525 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+526 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{lightgreen}   & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+527 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{lightgreen}   & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+528 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+529 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+530 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+531 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+532 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+533 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+534 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+535 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+536 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+537 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+538 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+539 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+540 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+541 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{red}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+542 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+543 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+544 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{red}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+545 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+546 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+547 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+548 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+549 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{green}   & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+550 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+551 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+552 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{red}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+553 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+554 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+555 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+556 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+557 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+558 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+559 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{red}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+560 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+561 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+562 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+563 & \cellcolor{grey} & \cellcolor{lightred}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+564 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+565 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+566 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+567 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+568 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+569 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+570 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+571 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+572 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+573 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+574 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{red}   & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+575 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+576 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+577 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+578 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+579 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+580 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+581 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+582 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+583 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+584 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+585 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+586 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+587 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+588 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+589 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+590 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+591 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+592 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+593 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{lightgreen}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+594 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+595 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+596 & \cellcolor{grey} & \cellcolor{grey} & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+597 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{green}   & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+598 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+599 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+600 & \cellcolor{grey} & \cellcolor{green}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green} \\ 
+601 & \cellcolor{grey} & \cellcolor{lightred}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{red} & \cellcolor{green} \\ 
+602 & \cellcolor{grey} & \cellcolor{lightgreen}  & \cellcolor{grey}  & \cellcolor{green} & \cellcolor{green} & \cellcolor{green}
+
+%\end{tabular}
+\end{longtable}
+%\end{document}
author	Christoph Helma <helma@in-silico.ch>	2020-10-16 14:00:59 +0200
committer	Christoph Helma <helma@in-silico.ch>	2020-10-16 14:00:59 +0200
commit	dd2dd2d88a5496bebd1906893e4594c9d3d3e9c7 (patch)
tree	f87b3f22ba418c9edff082e4d8c604a9563bbb9e
parent	0e8d8f001b9b9f4d120c8cea4f8715ab571527cf (diff)