validation fixed, more regression models

38 files changed, 3353 insertions, 5160 deletions

diff --git a/paper/Makefile b/paper/Makefile
index 7380267..2e6b333 100644
--- a/paper/Makefile
+++ b/paper/Makefile
@@ -1,8 +1,9 @@
 # Paper
+
 loael.pdf: loael.md references.bibtex
 	pandoc -r markdown+simple_tables+table_captions+yaml_metadata_block -s -S --bibliography=references.bibtex --latex-engine=pdflatex --filter pandoc-crossref --filter pandoc-citeproc -o loael.pdf loael.md
 
-loael.md: loael.Rmd # TODO: add further dependencies
+loael.md: loael.Rmd figures # TODO: add further dependencies
 	Rscript --vanilla -e "library(knitr); knit('loael.Rmd');"
 
 loael.docx: loael.md 
@@ -17,42 +18,28 @@ figure/functional-groups.pdf: data/functional-groups-reduced4R.csv functional-gr
 figure/dataset-variability.pdf: data/mazzatorta.csv data/swiss.csv dataset-variability.R
 	Rscript dataset-variability.R
 
-figure/crossvalidation.pdf: data/mazzatorta-cv.csv data/swiss-cv.csv data/combined-cv.csv 
+figure/crossvalidation.pdf: data/combined-cv.csv 
 	Rscript crossvalidation-plots.R
 
-figure/test-prediction.pdf: data/mazzatorta-test-predictions.csv data/swiss-test-predictions.csv data/combined-test-predictions.csv data/median-correlation.csv  test-prediction-plot.R
+figure/test-prediction.pdf: data/combined-test-predictions.csv data/median-correlation.csv  test-prediction-plot.R
 	Rscript test-prediction-plot.R
 
-figure/test-correlation.pdf: data/mazzatorta-test-predictions.csv data/swiss-test-predictions.csv data/combined-test-predictions.csv data/median-correlation.csv  test-correlation-plot.R
+figure/test-correlation.pdf: data/combined-test-predictions.csv data/median-correlation.csv  test-correlation-plot.R
 	Rscript test-correlation-plot.R
 
 # Validations
 
-validations: test-predictions crossvalidations
-
-crossvalidations: data/mazzatorta-cv.csv data/swiss-cv.csv data/combined-cv.csv
-
-data/mazzatorta-cv.csv: crossvalidation.rb data/mazzatorta.csv
-	ruby crossvalidation.rb mazzatorta.csv
-
-data/swiss-cv.csv: crossvalidation.rb data/swiss.csv
-	ruby crossvalidation.rb swiss.csv
+validations: data/combined-cv.csv data/combined-test-predictions.csv
 
 data/combined-cv.csv: crossvalidation.rb data/combined.csv
 	ruby crossvalidation.rb combined.csv
 
-test-predictions: data/mazzatorta-test-predictions.csv data/swiss-test-predictions.csv data/combined-test-predictions.csv 
-
-data/mazzatorta-test-predictions.csv: test-validation.rb data/test.csv data/mazzatorta.csv 
-	ruby test-validation.rb mazzatorta.csv
-data/swiss-test-predictions.csv: test-validation.rb data/test.csv data/swiss.csv
-	ruby test-validation.rb swiss.csv
 data/combined-test-predictions.csv: test-validation.rb data/test.csv data/combined.csv
 	ruby test-validation.rb combined.csv
 
 # Datasets
 
-datasets: data/median-correlation.csv data/test.csv data/combined.csv data/mazzatorta.csv data/swiss.csv
+datasets: data/median-correlation.csv data/test.csv data/combined.csv data/mazzatorta.csv data/swiss.csv data/test.json data/combined.json data/mazzatorta.json data/swiss.json
 
 # Medians for dataset correlation
 data/median-correlation.csv: create-median-correlation.rb data/mazzatorta.csv data/swiss.csv
@@ -62,13 +49,28 @@ data/median-correlation.csv: create-median-correlation.rb data/mazzatorta.csv da
 data/test.csv: create-test.rb data/mazzatorta.csv data/swiss.csv
 	ruby create-test.rb
 
+data/test.json: data/mazzatorta.json 
+	cp data/mazzatorta.json data/test.json
+
 # Combined training set
 data/combined.csv: create-combined.rb data/mazzatorta.csv data/swiss.csv
 	ruby create-combined.rb
 
+data/combined.json: data/mazzatorta.json 
+	cp data/mazzatorta.json data/combined.json
+
 # Datasets with unique smiles
 data/mazzatorta.csv: unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv 
 	ruby unique-smiles.rb data/LOAEL_mg_corrected_smiles_mmol.csv "mazzatorta"
 
+data/mazzatorta.json: data/LOAEL_mg_corrected_smiles_mmol.json 
+	cp data/LOAEL_mg_corrected_smiles_mmol.json data/mazzatorta.json
+
 data/swiss.csv: unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv
 	ruby unique-smiles.rb data/swissRat_chron_LOAEL_mmol.csv "swiss"
+
+data/swiss.json: data/swissRat_chron_LOAEL_mmol.json
+	cp data/swissRat_chron_LOAEL_mmol.json data/swiss.json
+
+clean:
+	cd data && rm `ls -I "*LOAEL*" -I "*functional*" -I "*SMARTS*"`
diff --git a/paper/crossvalidation-plots.R b/paper/crossvalidation-plots.R
index 6665fdb..7b04984 100644
--- a/paper/crossvalidation-plots.R
+++ b/paper/crossvalidation-plots.R
@@ -1,20 +1,7 @@
 library(ggplot2)
-library(grid)
-library(gridExtra)
 
-mazzatorta = read.csv("data/mazzatorta-cv.csv",header=T)
-swiss = read.csv("data/swiss-cv.csv",header=T)
 combined = read.csv("data/combined-cv.csv",header=T)
 
-#experimental <- read.csv("data/median-correlation.csv",header=T)
-#p1 = qplot(-log10(mazzatorta),-log10(swiss),data=experimental,xlab="-log10(LOAEL Mazzatorta median)",ylab="-log10(LOAEL Swiss Federal Office median)",main="Experimental data") + geom_point() + geom_abline(intercept=0.0) + xlim(-2,4.5) + ylim(-2,4.5)
+p = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=combined,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Combined") + geom_point() + geom_abline(intercept=0.0)  + xlim(-2,4.5) + ylim(-2,4.5)
 
-p2 = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=mazzatorta,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Mazzatorta") + geom_point() + geom_abline(intercept=0.0)  + xlim(-2,4.5) + ylim(-2,4.5)
-
-p3 = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=swiss,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Swiss Federal Office") + geom_point() + geom_abline(intercept=0.0)  + xlim(-2,4.5) + ylim(-2,4.5)
-
-p4 = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=combined,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Combined") + geom_point() + geom_abline(intercept=0.0)  + xlim(-2,4.5) + ylim(-2,4.5)
-
-pdf('figure/crossvalidation.pdf')
-grid.arrange(p2,p3,p4,ncol=2)
-dev.off()
+ggsave(file='figure/crossvalidation.pdf', plot=p)
diff --git a/paper/crossvalidation.rb b/paper/crossvalidation.rb
index 1f4c023..1371eb9 100644
--- a/paper/crossvalidation.rb
+++ b/paper/crossvalidation.rb
@@ -5,7 +5,9 @@ file = File.join DATA,ARGV[0]
 csv_file = File.join(DATA,ARGV[0].sub(/.csv/,'-cv.csv'))
 id_file = File.join(DATA,ARGV[0].sub(/.csv/,'-cv.id'))
 dataset = Dataset.from_csv_file file
-model = Model::LazarRegression.create dataset
+model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression")
+#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression")
+#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average")
 cv = RegressionCrossValidation.create model
 File.open(id_file,"w+"){|f| f.puts cv.id}
 
diff --git a/paper/data/LOAEL_mg_corrected_smiles_mmol.json b/paper/data/LOAEL_mg_corrected_smiles_mmol.json
index 8faca8b..10b52ac 100644
--- a/paper/data/LOAEL_mg_corrected_smiles_mmol.json
+++ b/paper/data/LOAEL_mg_corrected_smiles_mmol.json
@@ -1,6 +1,5 @@
 {
-  "species": "Rodents",
+  "species": "Rat",
   "endpoint": "Lowest observed adverse effect level (LOAEL)",
-  "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html",
   "unit": "mmol/kg_bw/day"
 }
diff --git a/paper/data/combined-cv.csv b/paper/data/combined-cv.csv
index 4de9b72..2580c65 100644
--- a/paper/data/combined-cv.csv
+++ b/paper/data/combined-cv.csv
@@ -1,923 +1,611 @@
 SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence
-ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,0.0014218133641616987,0.625
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,0.0012794179116857743,1
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,0.0006312904946719587,1
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,0.034974567888840846,1
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,0.02698619904377642,1
-CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,0.0029396972764529202,1
-CCOP(=S)(SCSC(C)(C)C)OCC,0.00019068711849574906,0.0034018170593390737,1
-Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020190555530632425,0.03094282625719898,1
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0002625296750418184,0.0014370243329576793,1
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,0.01497899097540358,1
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,0.018693951262222713,1
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000328162093802273,0.0009393540815108845,1
-CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,0.0034018170593390737,1
-CCSCCSP(=S)(OCC)OCC,0.00036442614798427517,0.0032087834044491653,1
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00039379451256272755,0.0009393540815108845,1
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0005137200498000217,0.0006312904946719587,1
-CNC(=O)ON=CC(SC)(C)C,0.0005255875464343458,0.03526134931259953,1
-COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.0005861906011027885,0.03401894999785191,1
-CCSCSP(=S)(OCC)OCC,0.0006144925475253195,0.0015689457511481922,1
-CCSCSP(=S)(OCC)OCC,0.0006144925612602997,0.0015930132454562913,1
-OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.0006203550142861557,1.1513016524808917,1
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000634488903569986,0.0005835576184954016,1
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.0007052459522690667,0.043153175434619336,1
-CCSCCSP(=S)(OCC)OCC,0.0008017375255654054,0.0029396972764529202,1
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477,0.012277367120843022,1
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0008437853335108407,0.0008952202189140214,1
-c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.0008571117562305596,0.3621072701107427,1
-CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,0.011977939066676562,1
-CCS(=O)CCSP(=O)(OC)OC,0.0008932752807580748,0.001392123295168118,1
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,0.01634116998391423,1
-COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.0009498211030948742,0.025384429146594292,1
-OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.0009918273033473258,0.0020195689898693642,1
-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183220720957982,0.09921198034267042,1
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0011109849279118543,0.0018866442387745258,1
-COP(=O)(SCCS(=O)(=O)CC)OC,0.0011437981092748413,0.0012462691090840692,1
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546496256700967,0.0021478186033654857,1
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.0012166633663470796,0.017372736621606367,1
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012201709684038192,0.0005942117597564336,1
-ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831252531881078,6.239999085601705e-05,0.625
-CCOP(=O)(N1CCSC1=O)SC(CC)C,0.001341107599716744,0.01204374051145044,1
-COP(=O)(SC)N,0.0013817128392583306,0.33442367385922134,1
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.001414591694222218,0.01480091228679537,1
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442007505168395,0.020357599749119566,1
-CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476216329334154,0.11305876392072264,1
-CCSCCSP(=O)(OC)OC,0.001519854088965729,0.0009444327450089038,1
-CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015395577035464635,0.008340344661164758,1
-COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015614663384413926,0.02855485815997305,1
-COC(=O)C=C(OP(=O)(OC)OC)C,0.001561466365033004,0.019128379067914394,1
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,0.009022712543242823,1
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,0.012452573244964524,1
-C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.0018110419025972907,0.013846742083373052,1
-ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377077252927285,0.00013082348029644925,1
-CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984,0.002248599256352105,1
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.001988416717024977,0.011949513448740262,1
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0019946243391447357,0.016643996746722955,1
-CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020164586039868883,0.01114229082863414,1
-COP(=O)(SC)N,0.0020548549325897737,0.33442367385922134,1
-CCCSP(=O)(SCCC)OCC,0.002063225311384027,0.004637753717447314,1
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555,0.011073447351926287,1
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,0.01194888189741255,1
-CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.002290749011702154,0.01125080791253125,1
-O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.002381932321850521,0.008233311333722891,1
-S=C1NCCN1,0.0024471862937206963,0.1028640018189016,1
-OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.0024795682583683147,0.0020195689898693642,1
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,0.00964124005965057,1
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868754613179463,0.00964124005965057,1
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.002596303652874617,0.20819551253516297,1
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615073878255148,0.001110815102353126,1
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027774623197796356,0.0016355023479626871,1
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,0.012867798419937399,1
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029165972759564764,0.007851952924790793,1
-C1CCN2C(C1)C1CCCCN1CC2,0.002933359023382885,0.19425171774419603,1
-C1CCN2C(C1)C1CCCCN1CC2,0.002984821462389602,0.1549258324104941,1
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454,0.02511976746876867,1
-Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033027779077186826,0.04258949053140572,1
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,0.01194888189741255,1
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0035601567181414275,0.007466085017812861,1
-CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838244976124515,0.07694918518284904,1
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.003608862040355308,0.2852919932509755,1
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038990829980641837,0.04457170010150825,1
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.003907559846623587,0.09156997000962404,1
-CCCCSP(=O)(SCCCC)SCCCC,0.003974424546249488,0.08968357544503174,1
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0041125115079416845,0.022792432288964708,1
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,0.011073447351926287,1
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,0.020459303699418275,1
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,0.019916396281095625,1
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00416761352299651,0.011073447351926287,1
-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,0.034753601670754815,1
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+CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,0.3201247990475014,1
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+COC(=O)c1ccc(cc1)O,9.8589,2.0769044171049624,1
+COC(=O)c1ccccc1C(=O)OC,10.3,0.8183689751025053,1
+OCC(C1OC(=O)C(=C1O)O)O,13.07315,0.6346857400309215,1
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+CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,0.12706039885122694,1
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+O=C1NS(=O)(=O)c2c1cccc2,19.663,0.5242067921046369,1
+CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,0.13084173711512387,1
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diff --git a/paper/data/combined-cv.id b/paper/data/combined-cv.id
index 0591b35..4544f77 100644
--- a/paper/data/combined-cv.id
+++ b/paper/data/combined-cv.id
@@ -1 +1 @@
-56c42e262b72ed11e7000001
+56d461452b72ed59ca000001
diff --git a/paper/data/combined-test-predictions.csv b/paper/data/combined-test-predictions.csv
index 976ca41..bcaa321 100644
--- a/paper/data/combined-test-predictions.csv
+++ b/paper/data/combined-test-predictions.csv
@@ -1,151 +1,148 @@
 SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001361095787305931,0.026175977495430252,1,combined-prediction
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719490734748,0.015808512748976208,1,combined-prediction
-CCOP(=S)(SCSC(C)(C)C)OCC,0.000277363084031507,0.0034018170593390737,1,combined-prediction
-CCSCSP(=S)(OCC)OCC,0.0006144925543928096,0.0016526156453431208,1,combined-prediction
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0008728063120409454,0.014239911275829733,1,combined-prediction
-CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,0.011977939066676562,1,combined-prediction
-COP(=O)(SC)N,0.0020548549621536454,0.33442367385922134,1,combined-prediction
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,0.00964124005965057,1,combined-prediction
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,0.01194888189741255,1,combined-prediction
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211972577347,0.021095802363679302,1,combined-prediction
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004713372383210075,0.011073447351926287,1,combined-prediction
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049417895576815835,0.0019642241382633796,1,combined-prediction
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005274306112287868,0.008370828170108851,1,combined-prediction
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648043851348,0.14135429894506182,1,combined-prediction
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.006200913183680908,0.025119767468768657,1,combined-prediction
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,0.049903283432057355,1,combined-prediction
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319665576013,0.05467617173701966,1,combined-prediction
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,0.0502876438433783,1,combined-prediction
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105098020530036,0.023715894144774607,1,combined-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.007818698763639501,0.027207411211583155,1,combined-prediction
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,0.02036765211069526,1,combined-prediction
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.008855868434313272,0.012661569287564251,1,combined-prediction
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.009706945232441807,0.00036386924695734017,1,combined-prediction
-CCCSP(=O)(SCCC)OCC,0.010068539755671456,0.007302272401231296,1,combined-prediction
-COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,0.024813902049782052,1,combined-prediction
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.012455788330375379,0.12913282716460453,1,combined-prediction
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0139433514779606,0.05274344365338547,1,combined-prediction
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.07089396189028405,1,combined-prediction
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,0.026214170808255468,1,combined-prediction
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,0.01357913208550989,1,combined-prediction
-N#Cc1c(Cl)cccc1Cl,0.016568667498017633,0.0921129946367937,1,combined-prediction
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,0.013006855002501155,1,combined-prediction
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416989653705,0.042806163072444434,1,combined-prediction
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.018038670157326797,0.042584273505466334,1,combined-prediction
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,0.05900731758603697,1,combined-prediction
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.020087610909726116,0.04976438552720587,1,combined-prediction
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02048398681663214,0.055364745981801966,1,combined-prediction
-CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,0.027234228930536335,1,combined-prediction
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,0.14228039453342656,1,combined-prediction
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.04491567539992076,1,combined-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025427825579407606,0.14262489512256243,1,combined-prediction
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,0.10144600229996162,1,combined-prediction
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.025750915471868897,0.01709608560436501,1,combined-prediction
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.026997497601947272,0.167935147286533,1,combined-prediction
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,0.10756688196876785,1,combined-prediction
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207113064839383,0.016181663783863653,1,combined-prediction
-CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,0.14416196256229533,1,combined-prediction
-CON(C(=O)Nc1ccc(cc1)Br)C,0.03130067550140176,0.04331377020795739,1,combined-prediction
-CN1CN(C)CSC1=S,0.03266034652463028,0.05143501540726455,1,combined-prediction
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.03316084217977319,0.09413505727494445,1,combined-prediction
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.0341788251725187,0.08067037428729226,1,combined-prediction
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288315455876,0.007284468451831286,1,combined-prediction
-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03508230910777224,0.047490155350518225,1,combined-prediction
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03798219426521996,0.04563102499286343,1,combined-prediction
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.026593616679335016,1,combined-prediction
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.03101114141686048,1,combined-prediction
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.042491175292669145,0.012534951842686624,1,combined-prediction
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045140176541360745,0.11918717728199056,1,combined-prediction
-CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,0.052029910797683425,1,combined-prediction
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,0.03602454025477674,1,combined-prediction
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,0.01934170105611924,1,combined-prediction
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05375006811431045,0.30333289283418186,1,combined-prediction
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,0.20999292062465813,1,combined-prediction
-O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,0.028785189377791072,1,combined-prediction
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,0.08591820939424627,1,combined-prediction
-OC(=O)COc1ccc(cc1C)Cl,0.057322598023636456,0.06409863417711698,1,combined-prediction
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.057576722828150476,0.1896606844312623,1,combined-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.016001687478085606,1,combined-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,0.027078346141040016,1,combined-prediction
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06061453423316249,0.09289647796203974,1,combined-prediction
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.06267621846158328,0.07907394396694326,1,combined-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06288907725176857,0.24059334196784166,1,combined-prediction
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,0.029336721918170473,1,combined-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06690994773808298,0.05286631638058653,1,combined-prediction
-CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,0.013701160159437665,0.11538461538461539,combined-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758613754894155,0.06936283864904705,1,combined-prediction
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06839527058523667,0.12843709655351573,1,combined-prediction
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,0.07255184301853296,1,combined-prediction
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0721330354641874,0.04327585927626025,1,combined-prediction
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,0.057843156201256546,1,combined-prediction
-OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,0.1554702671615349,1,combined-prediction
-CCNc1nc(NC(C)C)nc(n1)Cl,0.07789199862212233,0.04120360138919732,1,combined-prediction
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.08117223892684251,0.21865371953286192,1,combined-prediction
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827758354922366,0.02137860199550009,1,combined-prediction
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,0.07311717098654681,1,combined-prediction
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.061223837435072606,1,combined-prediction
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783443947180365,0.07084460220094288,1,combined-prediction
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,0.13348596957039296,1,combined-prediction
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,0.049528243300647194,1,combined-prediction
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.09583741068272783,0.05112367301257726,1,combined-prediction
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967821447110451,0.01969166251145765,1,combined-prediction
-COP(=O)(NC(=O)C)SC,0.10236623790044716,0.01603420284847195,1,combined-prediction
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.11086164698737522,0.08912049056135805,1,combined-prediction
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045292283465,0.03652048573032131,1,combined-prediction
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.11516531274058425,0.05167638607399666,1,combined-prediction
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412602138191925,0.23311870284543604,1,combined-prediction
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12855945536132327,0.0532083628742947,1,combined-prediction
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+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.04955955025778615,1,combined-prediction
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.12747596756363747,1,combined-prediction
+c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.35381771338628926,1,combined-prediction
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.3542152679528958,1,combined-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.03886510099504741,1,combined-prediction
+Cc1cccc2c1n1cnnc1s2,0.150605,0.41714139302422815,1,combined-prediction
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.29041935325898594,1,combined-prediction
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.06802802158630863,1,combined-prediction
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.2101114667930478,1,combined-prediction
+c1ccc(cc1)Nc1ccccc1,0.16546,0.41307977158298376,1,combined-prediction
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.025329725117915806,1,combined-prediction
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.04579151138298477,1,combined-prediction
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.13713301043866166,1,combined-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.2867640468736943,1,combined-prediction
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.10932313569367094,1,combined-prediction
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.18648537351162567,1,combined-prediction
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.01653873457883349,1,combined-prediction
+CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.20888356971598313,1,combined-prediction
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.09371820072610379,1,combined-prediction
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.12331774515964003,1,combined-prediction
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07466919952397302,1,combined-prediction
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.03972237368888107,1,combined-prediction
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.1467738706866531,1,combined-prediction
+OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.09635861747387599,1,combined-prediction
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.004526143966371758,1,combined-prediction
+CNC(=O)Oc1cccc2c1cccc2,0.29818,0.19339016137831955,1,combined-prediction
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.06048853790778799,1,combined-prediction
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.31726216078366093,1,combined-prediction
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2948401415996648,0.25,combined-prediction
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.14257378251230177,1,combined-prediction
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.08343135544634725,1,combined-prediction
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.09694437737358237,1,combined-prediction
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.12064410035168348,1,combined-prediction
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.07884919893678415,1,combined-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.2799528445986078,1,combined-prediction
+Nc1nc(NC2CC2)nc(n1)N,0.514491,0.05608059754600411,1,combined-prediction
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.2592218632933141,1,combined-prediction
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.13140280289407213,1,combined-prediction
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.1983616156820635,1,combined-prediction
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.6444380783198541,1,combined-prediction
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3915874058471919,1,combined-prediction
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.6607447731263508,1,combined-prediction
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.12844087969884085,1,combined-prediction
+COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.14784204757583647,1,combined-prediction
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.10858575592662774,1,combined-prediction
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.09941079821123901,1,combined-prediction
+ClCCP(=O)(O)O,0.9723550000000001,2.433436432155647,1,combined-prediction
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.1402859993986547,1,combined-prediction
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.4517086261839305,1,combined-prediction
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.375096566193633,1,combined-prediction
+CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.0850988265466987,1,combined-prediction
+Oc1ccccc1c1ccccc1,3.1197,0.3177483474668348,1,combined-prediction
diff --git a/paper/data/combined-test-predictions.id b/paper/data/combined-test-predictions.id
index 27835d9..53a9c30 100644
--- a/paper/data/combined-test-predictions.id
+++ b/paper/data/combined-test-predictions.id
@@ -1 +1 @@
-56c42aa82b72ed1054000004
+56d468182b72ed5b57000004
diff --git a/paper/data/combined.csv b/paper/data/combined.csv
index 25c00e3..b788ab5 100644
--- a/paper/data/combined.csv
+++ b/paper/data/combined.csv
@@ -1,1015 +1,999 @@
 SMILES,LOAEL,Dataset
-ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,mazzatorta
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0001312648375209092,mazzatorta
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta
-CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta
-Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020190555530632425,swiss
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0002625296750418184,mazzatorta
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,mazzatorta
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,swiss
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000328162093802273,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,swiss
-CCSCCSP(=S)(OCC)OCC,0.00036442614798427517,mazzatorta
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0005137200498000217,mazzatorta
-CNC(=O)ON=CC(SC)(C)C,0.0005255875464343458,mazzatorta
-COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.0005861906011027885,swiss
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006100854842019096,mazzatorta
-CCSCSP(=S)(OCC)OCC,0.0006144925475253195,swiss
-CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
-OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.0006203550142861557,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000656324187604546,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006588923229380624,mazzatorta
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0006696708996117783,mazzatorta
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.0007052459522690667,mazzatorta
-COP(=O)(SC)N,0.000708570686799144,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0007185764991867223,swiss
-CCSCCSP(=S)(OCC)OCC,0.0008017375255654054,mazzatorta
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477,swiss
-c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.0008571117562305596,mazzatorta
-CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,swiss
-CCS(=O)CCSP(=O)(OC)OC,0.0008932752807580748,swiss
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,mazzatorta
-COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.0009498211030948742,mazzatorta
-OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.0009918273033473258,swiss
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.001017899767409903,mazzatorta
-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183220720957982,mazzatorta
-CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,mazzatorta
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0011109849279118543,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924,mazzatorta
-COP(=O)(SCCS(=O)(=O)CC)OC,0.0011437981092748413,swiss
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546496256700967,swiss
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.0012166633663470796,swiss
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012201709684038192,mazzatorta
-ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831252531881078,mazzatorta
-CCOP(=O)(N1CCSC1=O)SC(CC)C,0.001341107599716744,swiss
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.001414591694222218,swiss
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442007505168395,mazzatorta
-CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476216329334154,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411,swiss
-CCSCCSP(=O)(OC)OC,0.001519854088965729,swiss
-CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015395577035464635,mazzatorta
-COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015614663384413926,swiss
-COC(=O)C=C(OP(=O)(OC)OC)C,0.001561466365033004,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,mazzatorta
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta
-C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.0018110419025972907,swiss
-ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377077252927285,mazzatorta
-CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984,mazzatorta
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0018996422061897484,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.001988416717024977,swiss
-CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020164586039868883,mazzatorta
-COP(=O)(SC)N,0.0020548549325897737,swiss
-COP(=O)(SC)N,0.002054854991717517,mazzatorta
-CCCSP(=O)(SCCC)OCC,0.002063225311384027,swiss
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.002089606472099723,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555,swiss
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,mazzatorta
-S=C1NCCN1,0.0022514113902230405,mazzatorta
-CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.002290749011702154,mazzatorta
-O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.002381932321850521,swiss
-S=C1NCCN1,0.0024471862937206963,mazzatorta
-OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.0024795682583683147,swiss
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868754613179463,swiss
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.002596303652874617,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,mazzatorta
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615073878255148,mazzatorta
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027774623197796356,mazzatorta
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,"mazzatorta, swiss"
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029165972759564764,mazzatorta
-C1CCN2C(C1)C1CCCCN1CC2,0.002933359023382885,mazzatorta
-C1CCN2C(C1)C1CCCCN1CC2,0.002984821462389602,mazzatorta
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454,swiss
-Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033027779077186826,swiss
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,swiss
-CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838244976124515,swiss
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.003608862040355308,swiss
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038990829980641837,swiss
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.003907559846623587,swiss
-CCCCSP(=O)(SCCCC)SCCCC,0.003974424546249488,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,mazzatorta
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,swiss
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta
-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,mazzatorta
-CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,swiss
-Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.004173898399328111,mazzatorta
-Clc1cccc(n1)C(Cl)(Cl)Cl,0.00433075312836283,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.004511229623452476,mazzatorta
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-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.004898276703964497,swiss
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,"mazzatorta, swiss"
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971041792562443,mazzatorta
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.005005200069191886,mazzatorta
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.005193343612552968,mazzatorta
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,mazzatorta
-COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.005252325112411575,mazzatorta
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.005288078037050265,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,mazzatorta
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.005398114462735858,swiss
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,mazzatorta
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.005493362006308507,swiss
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,mazzatorta
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352,swiss
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950401492444,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.005672488506643871,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005689123251910172,swiss
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985,swiss
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,swiss
-ClC([N+](=O)[O-])(Cl)Cl,0.006083642787963147,swiss
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
-COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.006342219438128827,mazzatorta
-ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.006347661308292605,mazzatorta
-COP(=O)(SC)N,0.006377136181192296,mazzatorta
-CCP(=S)(Sc1ccccc1)OCC,0.006414179135682054,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,mazzatorta
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,mazzatorta
-CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481385934503825,mazzatorta
-O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.006753217705640206,mazzatorta
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,swiss
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234,swiss
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.006921775895097049,swiss
-CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,mazzatorta
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,mazzatorta
-Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176254993963305,swiss
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,mazzatorta
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564,swiss
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936,swiss
-Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074288460468996,mazzatorta
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0074006409463509264,swiss
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,swiss
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.007657523838454347,mazzatorta
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
-Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943029289634557,mazzatorta
-N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.008056334643428573,swiss
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,mazzatorta
-CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.00817493363915869,swiss
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,mazzatorta
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.00821343424858256,swiss
-Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.008246440044818412,mazzatorta
-Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008385443694386083,swiss
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775,swiss
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.008583378006954733,swiss
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.008805487227420639,mazzatorta
-CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.00904300899921393,mazzatorta
-Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.00913621053742932,swiss
-CCCN(C(=O)SCc1ccccc1)CCC,0.009149216533940492,swiss
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,swiss
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta
-CON(C(=O)Nc1ccc(cc1)Cl)C,0.00931754394759366,swiss
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202,swiss
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.009498211030948741,swiss
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.009625729959721526,swiss
-COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,mazzatorta
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,swiss
-N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.009892243396986886,swiss
-Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.009906758425540224,swiss
-CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.009909494556264633,swiss
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta
-c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta
-OCC(CCl)O,0.009951195933270719,swiss
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,mazzatorta
-CCCSP(=O)(SCCC)OCC,0.010068539755671456,swiss
-FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010111728942243584,mazzatorta
-COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,swiss
-COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,mazzatorta
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017,swiss
-CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010655682947629983,swiss
-CCSC(=O)N1CCCCCC1,0.010677920910561842,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,swiss
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,"mazzatorta, swiss"
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098,swiss
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010985502766340648,mazzatorta
-CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.011264301100355506,swiss
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233,swiss
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012016729209736626,mazzatorta
-S=C1NCCN1,0.012235931468603481,mazzatorta
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,swiss
-Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012287924553322883,mazzatorta
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,swiss
-Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268036889326992,swiss
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,0.012734890360905185,swiss
-CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.01286229964885329,swiss
-COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.01298475189092086,swiss
-CN1CCC(CC1)C1CCN(CC1)C,0.012988179839533329,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.013290157156772887,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta
-COP(=O)(NC(=O)C)SC,0.013648831720059621,"mazzatorta, swiss"
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.013691057325028715,swiss
-O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701160159437661,swiss
-CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712205220154254,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013815728848084595,mazzatorta
-NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.013920121360835688,swiss
-CCN(C(=O)SCC)C1CCCCC1,0.013930451940080113,mazzatorta
-O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409010160197152,swiss
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.014105593115928905,swiss
-CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0.014249578440471417,swiss
-CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,swiss
-CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409,swiss
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397200032537671,mazzatorta
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta
-N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,mazzatorta
-CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014686613132547533,swiss
-CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958135679074535,mazzatorta
-N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.014960133059978587,swiss
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta
-N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081279803436631,mazzatorta
-Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124216704213374,swiss
-Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.015162725459871818,swiss
-N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292167409562457,swiss
-CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015302732709143212,swiss
-O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.015577821917247702,swiss
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.015794866515636753,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,swiss
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,mazzatorta
-CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016105987222784814,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.01616065190994549,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,swiss
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,swiss
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,swiss
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
-CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,swiss
-CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,swiss
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta
-COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129419544573026,swiss
-Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.018195270551846183,swiss
-N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,mazzatorta
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta
-CN1CCC(CC1)C1CCN(CC1)C,0.019100264469901956,mazzatorta
-CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss
-OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta
-CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469491695902355,swiss
-CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.019664101798126703,swiss
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta
-OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020133908207418557,swiss
-CCOc1snc(n1)C(Cl)(Cl)Cl,0.020199571769078495,swiss
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,"mazzatorta, swiss"
-CCP(=S)(Sc1ccccc1)OCC,0.020298035239500172,mazzatorta
-ClC=C,0.020800592400871575,mazzatorta
-c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.021168377697732887,swiss
-Clc1cccc(c1)c1ccccc1,0.021202965065040626,mazzatorta
-CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta
-CN1CN(C)CSC1=S,0.022184384932566064,swiss
-CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,"mazzatorta, swiss"
-OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,"mazzatorta, swiss"
-CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,mazzatorta
-CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.022800155556897562,swiss
-CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,mazzatorta
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,"mazzatorta, swiss"
-CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.02340650588512378,swiss
-OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.023460058312320942,mazzatorta
-O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557308728421166,swiss
-CCNc1nc(NCC)nc(n1)Cl,0.024794616275543167,mazzatorta
-CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.02487724874434851,mazzatorta
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,"mazzatorta, swiss"
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,mazzatorta
-OC(=O)C(Oc1ccc(cc1C)Cl)C,0.02562363979237584,swiss
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625059257949535,swiss
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,mazzatorta
-CCNc1nc(NCC)nc(n1)Cl,0.026282293252075754,mazzatorta
-CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026531991066147967,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026675554368592185,swiss
-CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.02679478797527864,swiss
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta
-O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026942980220700186,swiss
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791,swiss
-CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027053999376946393,mazzatorta
-CSCC(=NOC(=O)NC)C(C)(C)C,0.027483045022449526,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118,mazzatorta
-Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.027599589461626675,swiss
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,mazzatorta
-CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.02764719470135984,mazzatorta
-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758250773633555,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.02778703580061686,mazzatorta
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,swiss
-OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167056356499628,swiss
-CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.02821118623185781,mazzatorta
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.02821118623185781,swiss
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,mazzatorta
-CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.02848365588181601,mazzatorta
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,"mazzatorta, swiss"
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,mazzatorta
-CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.028877084613265123,swiss
-N#Cc1cc(Br)c(c(c1)Br)O,0.028889958940868102,swiss
-CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,"mazzatorta, swiss"
-C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164453292198207,swiss
-Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.02921233570136655,swiss
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,swiss
-CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029465850912223458,swiss
-Nc1ncn[nH]1,0.029733601205328832,mazzatorta
-Nc1n[nH]cn1,0.029733601205328832,swiss
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,"mazzatorta, swiss"
-Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.030226952270055448,swiss
-CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063,swiss
-COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507347552487064,swiss
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,swiss
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614325062739264,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,swiss
-Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.03201059303080734,mazzatorta
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.03210675757919814,swiss
-Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032154821211279785,swiss
-CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.03224060518839999,swiss
-CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.03228091610123117,mazzatorta
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.0326520524201809,swiss
-CN1CN(C)CSC1=S,0.03266034652463028,swiss
-CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.03269690443692089,mazzatorta
-FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,0.03291071649153446,swiss
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,mazzatorta
-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,mazzatorta
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,mazzatorta
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.03385342347822937,swiss
-Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.03385434330908588,swiss
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,mazzatorta
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,mazzatorta
-CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.03408246361134649,mazzatorta
-CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.03408246361134649,swiss
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,swiss
-ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034377949341570596,mazzatorta
-CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764112883573416,mazzatorta
-ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034818667907167616,swiss
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,swiss
-CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.03566479582586673,mazzatorta
-CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.03578732146400678,swiss
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,swiss
-N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.03679735812631385,mazzatorta
-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,swiss
-C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.0369041241749624,swiss
-CC(Cc1ccccc1)N,0.036980547196719206,mazzatorta
-OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.03744148066760202,swiss
-CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.0375078950368263,mazzatorta
-Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546481605565646,mazzatorta
-CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.03773457509937652,mazzatorta
-Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.03787805062535496,swiss
-CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.03816748004747272,swiss
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,mazzatorta
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta
-OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.03914162418169542,mazzatorta
-CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039841737145637234,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03990998658130422,swiss
-O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.039947970982482275,swiss
-CNC(=S)S,0.04011276528748593,swiss
-CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.04042042788372036,swiss
-CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.04049199977868229,swiss
-OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.04095937862019833,swiss
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041042640567373466,mazzatorta
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,swiss
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss
-Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.04200781934177246,swiss
-CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.04250965492362519,swiss
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,swiss
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,swiss
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,swiss
-O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.042917075351131324,swiss
-ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.04297243667696324,mazzatorta
-S=C1NCCCN1,0.04303491887745652,swiss
-OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.043148047046675374,swiss
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.04326105065224025,swiss
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.044210334070631574,swiss
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,swiss
-[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.04460661819584039,swiss
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta
-[O-][As](=O)([O-])[O-],0.044990181342823746,mazzatorta
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,mazzatorta
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,swiss
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.04563372244789605,mazzatorta
-ClCC=CCl,0.045958425107502164,mazzatorta
-CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003238627999404,mazzatorta
-CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss
-Nc1ccc(cc1)Cl,0.047032433723070206,mazzatorta
-CCCN(C(=O)SCC)CCC,0.047538995974292175,mazzatorta
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta
-C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.04762340359884257,swiss
-[O-][Br](=O)=O,0.047692690196102956,mazzatorta
-CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta
-S=C1NCCCN1,0.04819910832192538,swiss
-CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta
-Cc1cccc(c1O)C,0.04911414454620167,mazzatorta
-CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813316199071624,swiss
-O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.04982487508940451,swiss
-CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,"mazzatorta, swiss"
-COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050108966959550236,mazzatorta
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,swiss
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,"mazzatorta, swiss"
-CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.05056765552287047,mazzatorta
-C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.05079984353648191,swiss
-CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC,0.05118073847356783,swiss
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,swiss
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta
-COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296,swiss
-CNC(=O)Oc1cc(C)c(c(c1)C)C,0.05174850433885335,mazzatorta
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,"mazzatorta, swiss"
-CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976062085632144,swiss
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.052499767865960584,swiss
-O=N(=O)c1ccc(c(c1)N)C,0.05257947683683445,mazzatorta
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,swiss
-CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326004956767166,swiss
-O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352320292409515,swiss
-NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436074592710235,mazzatorta
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,swiss
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186,mazzatorta
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,mazzatorta
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,swiss
-CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055204779037407746,swiss
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,"mazzatorta, swiss"
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta
-O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,"mazzatorta, swiss"
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,mazzatorta
-CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.05583516191627437,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,swiss
-COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.05611797964648073,swiss
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.05632150550177753,swiss
-N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056422615793681234,mazzatorta
-CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056495719658295813,mazzatorta
-CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056582904287311254,mazzatorta
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss
-CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.057470413386035736,swiss
-CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058364575374860554,mazzatorta
-CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.05846135558242613,swiss
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.05932124091140686,swiss
-Nc1ncn[nH]1,0.059467202410657664,mazzatorta
-Nc1n[nH]cn1,0.059467202410657664,swiss
-NC#N,0.059467202410657664,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,"mazzatorta, swiss"
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,swiss
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,swiss
-CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,swiss
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta
-C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.06134969850332702,swiss
-CNC(=O)ON=C(SC)C,0.061648442359631114,mazzatorta
-CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.06174515112035177,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss
-COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062140866929396014,swiss
-CCNc1nc(SC)nc(n1)NC(C)(C)C,0.06214876624755196,mazzatorta
-CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,mazzatorta
-[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.06245761469536169,mazzatorta
-Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.06269313377509025,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta
-ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.06336648858092589,swiss
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,swiss
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,"mazzatorta, swiss"
-O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.06396281173215432,swiss
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.06453419527613821,mazzatorta
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,mazzatorta
-O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.06493710428214157,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,swiss
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,mazzatorta
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,"mazzatorta, swiss"
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta
-[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.0664943030028045,mazzatorta
-CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,swiss
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,mazzatorta
-CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.06981686853252955,swiss
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,mazzatorta
-CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,mazzatorta
-CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.07046793589427701,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,mazzatorta
-COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.07172655770478076,swiss
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,swiss
-CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.07234386441112595,mazzatorta
-CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.07272797449373557,swiss
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,mazzatorta
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,swiss
-OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,"mazzatorta, swiss"
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,swiss
-CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.07537743365466734,mazzatorta
-Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.07583481070072216,swiss
-Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.07591497971688389,mazzatorta
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,mazzatorta
-CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034,mazzatorta
-COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,mazzatorta
-N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859017665904088,swiss
-CCSC(=O)N1CCCCCC1,0.07907000434271044,mazzatorta
-CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.08001387248515598,mazzatorta
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.08101639130242413,mazzatorta
-NC(=N)NCCCCCCCCNC(=N)N,0.08102032708037427,swiss
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,swiss
-Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.08212099927021806,swiss
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,swiss
-ClCCP(=O)(O)O,0.08304843107672291,mazzatorta
-COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.0832475217878744,mazzatorta
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,swiss
-CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08392957349588569,mazzatorta
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,swiss
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,mazzatorta
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,mazzatorta
-CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603044408485085,mazzatorta
-CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.08603044408485085,swiss
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.08701831648543702,swiss
-COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.08766124641710438,swiss
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,swiss
-CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.08894826507859208,mazzatorta
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,mazzatorta
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.08947770521301585,swiss
-COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959030532555236,mazzatorta
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,mazzatorta
-Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,mazzatorta
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.09027148189044054,mazzatorta
-Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.09163218547527233,mazzatorta
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,mazzatorta
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,swiss
-Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.09210345974638111,swiss
-NC(=O)c1c(Cl)cccc1Cl,0.09261856560930491,swiss
-COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.09281779032399287,swiss
-Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.09303171987631087,swiss
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,"mazzatorta, swiss"
-Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.09362507489225783,mazzatorta
-IC(=C(I)I)I,0.09404873168890004,mazzatorta
-OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,swiss
-Cc1nnc(c(=O)n1N)c1ccccc1,0.09643315995145703,swiss
-[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.0973945952590747,swiss
-Nc1ccc(cc1)Cl,0.09798423692306293,mazzatorta
-Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.09868947363194906,mazzatorta
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.09950572862076837,swiss
-NC(=N)NCCCCCCCCCCCCOC(=O)C,0.10160268068512719,mazzatorta
-OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.10172294366080416,mazzatorta
-COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.1034404543369562,swiss
-CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.10393824312956665,swiss
-CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C,0.10485300866417636,swiss
-COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573252781458294,swiss
-[O-][N+](=O)c1cnc(n1C)C,0.10628650675790867,mazzatorta
-CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.10642121227099519,mazzatorta
-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10827828411229923,mazzatorta
-CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10827828411229923,mazzatorta
-S=C1NCCNC(=S)S[Mn+2]S1,0.10855557507359069,swiss
-ClCC(=O)N(c1ccccc1)C(C)C,0.10865048725491992,mazzatorta
-CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss
-CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.11029461661878942,swiss
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,mazzatorta
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,mazzatorta
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,swiss
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,mazzatorta
-Oc1ccc(c(c1)C)C,0.1145996706078039,mazzatorta
-N#Cc1c(N)nc(nc1N)NC1CC1,0.11566455596376966,mazzatorta
-O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.115769562707734,swiss
-CBr,0.1158644562818127,swiss
-CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.11727460798675288,swiss
-CNC(=O)O/N=C(\SC)/C,0.11836501403389492,swiss
-CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.1185590456888386,mazzatorta
-Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.1185642260256668,mazzatorta
-CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.11857948837239812,swiss
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469,mazzatorta
-CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.1193036069506878,mazzatorta
-COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937399144446861,mazzatorta
-CCCCc1c(=O)nc([nH]c1C)NCC,0.1194525860672606,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,"mazzatorta, swiss"
-CNC(=O)ON=C(SC)C,0.12329688471926223,mazzatorta
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,swiss
-c1coc(c1)c1nc2c([nH]1)cccc2,0.12486833177320307,swiss
-CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.1252316956521325,swiss
-CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.1253592168358431,mazzatorta
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,swiss
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,mazzatorta
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712,swiss
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,swiss
-CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992280391195832,mazzatorta
-[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13016764551401042,swiss
-CCCN(C(=O)SCC)CCC,0.13205276659525605,mazzatorta
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,mazzatorta
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127,mazzatorta
-OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13506940531624406,mazzatorta
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,mazzatorta
-O=C(Nc1cnns1)Nc1ccccc1,0.13620822278144273,mazzatorta
-ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.1366262742927664,mazzatorta
-ClC(Br)Br,0.13683526627950768,mazzatorta
-CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.1372145060102149,mazzatorta
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,swiss
-Cc1cccc2c1n1cnnc1s2,0.1373938645607217,swiss
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818,swiss
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,swiss
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,mazzatorta
-CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13990757146198934,mazzatorta
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,mazzatorta
-CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,swiss
-COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136381415796706,mazzatorta
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14421924681891674,swiss
-ClC(=C)Cl,0.14441434207714035,mazzatorta
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.1452393166315865,swiss
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,mazzatorta
-CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.1461167287581588,swiss
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,swiss
-CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14692519722320194,mazzatorta
-c1ccc(cc1)Nc1ccccc1,0.14773454395291782,"mazzatorta, swiss"
-COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816176662421726,mazzatorta
-c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,mazzatorta
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,swiss
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033,swiss
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.1513509494941276,mazzatorta
-CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15245767876475944,mazzatorta
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,mazzatorta
-CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.15289184711551862,swiss
-CCNC(=O)NC(=O)C(=NOC)C#N,0.15289185096526225,mazzatorta
-Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327033840680634,mazzatorta
-COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15431812608561873,mazzatorta
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282,swiss
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006,swiss
-COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.15549919159080278,mazzatorta
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801924849469393,swiss
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,mazzatorta
-CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.1603572605822803,mazzatorta
-CC(OC(=O)Nc1ccccc1)C,0.16181616210899355,swiss
-Cc1cccc2c1n1cnnc1s2,0.16381576159162972,mazzatorta
-C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593276232681306,swiss
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,mazzatorta
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,mazzatorta
-CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1687700797289615,mazzatorta
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,swiss
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,mazzatorta
-Cc1ccc(c2c1cccc2)C,0.1728291127183792,swiss
-Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,"mazzatorta, swiss"
-COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.1734054330003024,mazzatorta
-CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1751969016077557,mazzatorta
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997,swiss
-CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.17563456769307506,mazzatorta
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563456769307506,swiss
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,swiss
-CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.1767583631976715,swiss
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,swiss
-N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901230859828976,swiss
-CBr,0.1790632506173469,swiss
-COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17965983350851364,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,"mazzatorta, swiss"
-CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18091653347462547,swiss
-c1ccc(cc1)Nc1ccccc1,0.1831908345016181,mazzatorta
-CN1CN(C)CSC1=S,0.18486987933542975,mazzatorta
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta
-O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.1866762157041476,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,mazzatorta
-COP(=O)(NC(=O)C)SC,0.1910836440808347,mazzatorta
-N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244308898713228,swiss
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.19484459853450517,swiss
-OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19506513302817866,mazzatorta
-OC(=O)C(Cl)(Cl)C,0.1970361896096669,mazzatorta
-O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19816672003956992,mazzatorta
-c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,"mazzatorta, swiss"
-Nc1ccc(c(c1)N)O,0.2013846888993215,mazzatorta
-C=Cc1ccccc1,0.20163396483810905,mazzatorta
-Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2021971466240455,swiss
-O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20422574060250331,mazzatorta
-CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427010160523304,swiss
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,swiss
-ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058487877925733,mazzatorta
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,mazzatorta
-O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.2189994026791292,swiss
-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902317939829427,mazzatorta
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199225860138957,swiss
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578,swiss
-COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22374845318219344,mazzatorta
-Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22461542255370148,mazzatorta
-Nc1cnn(c(=O)c1Cl)c1ccccc1,0.2255879747532767,swiss
-CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716,swiss
-O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,"mazzatorta, swiss"
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.23093421710838027,swiss
-CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23278744254805916,swiss
-Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.23425888009292972,swiss
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23778815168220852,swiss
-CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.2389478027971563,mazzatorta
-Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.2389478027971563,swiss
-CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,mazzatorta
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,mazzatorta
-Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0.24018572189384213,swiss
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,swiss
-C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.24800936112986982,mazzatorta
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,mazzatorta
-CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968092026794356,swiss
-CC1OC(C)OC(OC(O1)C)C,0.249701719945447,swiss
-[S]C(=S)NCCNC(=S)S[Mn],0.2525424903682367,swiss
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,mazzatorta
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,swiss
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,swiss
-Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25962686686321285,swiss
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,"mazzatorta, swiss"
-Nc1cnn(c(=O)c1Cl)c1ccccc1,0.270705569703932,swiss
-OCC(CCl)O,0.27139624684320934,swiss
-ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.2732525485855328,mazzatorta
-CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.27784628232227476,mazzatorta
-CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.2782339965161208,swiss
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.2804534946915948,swiss
-OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,swiss
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,"mazzatorta, swiss"
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,mazzatorta
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,swiss
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,"mazzatorta, swiss"
-CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,mazzatorta
-COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.2989300503468667,mazzatorta
-CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564,swiss
-CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012414094866885,swiss
-CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133493788161053,mazzatorta
-Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.3033262936121485,swiss
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,swiss
-NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.3057757345866624,swiss
-CNC(=O)Oc1cc(C)cc(c1C)C,0.30635114568601185,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,swiss
-ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.31323206744613685,swiss
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,mazzatorta
-OC(=O)CCl,0.317470328693963,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235,swiss
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085,swiss
-CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.3315102548955885,swiss
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,"mazzatorta, swiss"
-OC(=O)CSc1cc(/N=c/2\sc(=O)n3n2CCCC3)c(cc1Cl)F,0.33345926123075403,swiss
-CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33750750616693714,mazzatorta
-OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,swiss
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563108073944815,mazzatorta
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,mazzatorta
-OC(=O)C(Cl)(Cl)C,0.3497269961122948,mazzatorta
-Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.35125671098854394,mazzatorta
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561,mazzatorta
-N=C(NC(=N)N)NCCc1ccccc1,0.35564719019232227,mazzatorta
-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36163948246786254,mazzatorta
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.3670674304254852,swiss
-Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678012132205545,swiss
-O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36784842879061364,swiss
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,"mazzatorta, swiss"
-Cc1nnc(c(=O)n1N)c1ccccc1,0.36891864539658303,swiss
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,mazzatorta
-O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548404132262436,swiss
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,"mazzatorta, swiss"
-COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,swiss
-CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448424715427566,swiss
-N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.394944816927872,swiss
-CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.3961177430023906,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,swiss
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,swiss
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta
-NCCNc1cccc2c1cccc2,0.4241543329029509,mazzatorta
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,"mazzatorta, swiss"
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,swiss
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,mazzatorta
-CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.4410333629488144,swiss
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4460202371248177,swiss
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,mazzatorta
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss
-CCSC(=O)N(CC(C)C)CC(C)C,0.4600420791288938,mazzatorta
-CSC(=O)c1cccc2c1snn2,0.4608228380460223,swiss
-Cc1cc(N)c(cc1C)C,0.46595489467866197,mazzatorta
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss
-CC(C#C)(CC)O,0.4687038301254292,mazzatorta
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919094173712006,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4705718098105875,swiss
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta
-ClCC[N+](C)(C)C.[Cl-],0.47447507557122687,swiss
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,swiss
-CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48316627385722294,swiss
-CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.4930161419173511,swiss
-CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49533572071941767,mazzatorta
-OC(=O)C(Oc1cccc(c1)Cl)C,0.4984573741185779,mazzatorta
-COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.4994850207500349,mazzatorta
-ClC(Cl)Cl,0.502606685808163,mazzatorta
-O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.503640251987437,swiss
-CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,swiss
-CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,swiss
-N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.5061481392686851,swiss
-CCCOC(=O)NCCCN(C)C.Cl,0.5072793699625824,swiss
-CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5116896474609399,swiss
-CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.5120902983161549,mazzatorta
-COc1c(Cl)ccc(c1C(=O)O)Cl,0.520273850439093,mazzatorta
-CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5202976892967504,swiss
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,"mazzatorta, swiss"
-O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,0.5295750507618869,mazzatorta
-[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.5313410671453993,swiss
-COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.546052144921948,mazzatorta
-COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.5465743293153008,swiss
-CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.5466515334085721,mazzatorta
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,swiss
-Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.5482080783455129,mazzatorta
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss
-Nc1ccc(c(c1)N(=O)=O)N,0.5681125108300529,mazzatorta
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.5690227874227859,mazzatorta
-ClCCl,0.5887022388817106,mazzatorta
-NC1CCCCC1,0.5898716318329822,mazzatorta
-COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5993972829782238,swiss
-COc1cc(Cl)c(cc1Cl)OC,0.6037074787089276,mazzatorta
-NC1CCCCC1,0.6049965454697254,mazzatorta
-COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139034987494355,swiss
-OC(=O)C1C2CCC(C1C(=O)O)O2,0.6177415369409439,mazzatorta
-ClCCl,0.6190792744080069,mazzatorta
-O=Cc1ccco1,0.624453213155231,"mazzatorta, swiss"
-CN(C(=O)Nc1ccc(cc1)Cl)C,0.6292491939569526,mazzatorta
-COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6352758309016929,swiss
-OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.6406279100538178,swiss
-ClC(C(Cl)Cl)Cl,0.6434343954290421,mazzatorta
-COC(=O)c1ccc(cc1)C(=O)OC,0.6437193589585136,mazzatorta
-Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.6459733503975151,mazzatorta
-CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.6543197874203039,swiss
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,mazzatorta
-CCCOC(=O)NCCCN(C)C.Cl,0.6674728552139242,swiss
-CCCCOCC(OCC(O)C)C,0.6726932978936081,mazzatorta
-ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7047373288933002,swiss
-CC1OC(C)OC(C1)OC(=O)C,0.7175892491582392,mazzatorta
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,mazzatorta
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,mazzatorta
-COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.7529208210920754,mazzatorta
-O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.7543614918373561,mazzatorta
-CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.7561469746838736,swiss
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.7795645307119917,swiss
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-COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,"mazzatorta, swiss"
-ClCC[N+](C)(C)C.[Cl-],0.7907917926187115,swiss
-ClC(Br)Cl,0.7935120501519148,mazzatorta
-COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.8052269925229198,swiss
-OC(C(Cl)(Cl)Cl)O,0.8161882413029702,mazzatorta
-CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241033622809132,swiss
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,swiss
-Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.8431459792705229,mazzatorta
-CCOC(=O)C1OC1(C)c1ccccc1,0.8485352051922984,mazzatorta
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-CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.8611255282660666,mazzatorta
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-COP(=O)OC,0.9086866261501474,mazzatorta
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-OCCNc1ccc(cc1OCCO)N(=O)=O,0.9453881078267568,mazzatorta
-O=N(=O)c1cccc2c1cccc2,0.952831491808421,mazzatorta
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,"mazzatorta, swiss"
-Oc1cccc2c1nccc2,0.9851335765350275,mazzatorta
-CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.9949124950582696,mazzatorta
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-CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,1.009963174498295,mazzatorta
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,swiss
-ClCCP(=O)(O)O,1.0381053884590363,mazzatorta
-ClCC[N+](C)(C)C,1.0602168942789227,mazzatorta
-Clc1ccccc1,1.0661274430976688,mazzatorta
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,mazzatorta
-O=C1CCCCCN1,1.10465364954589,mazzatorta
-Cc1cc(C)nc(n1)Nc1ccccc1,1.1091497729605546,swiss
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,"mazzatorta, swiss"
-COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.119409718240544,mazzatorta
-ClC#N,1.1387594679715767,mazzatorta
-C#N,1.1470716002092851,mazzatorta
-BrC#N,1.1517974649126617,mazzatorta
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,mazzatorta
-Oc1ccc(cc1Cl)C(C)(C)C,1.1697007223226876,mazzatorta
-Oc1ccccc1c1ccccc1,1.1750384237564568,swiss
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.1780461209768547,swiss
-CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1807966969350603,mazzatorta
-CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894202967675005,swiss
-CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1967534090558043,mazzatorta
-CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.1967534090558043,swiss
-OC(=O)Cc1cccc2c1cccc2,1.205650068257516,swiss
-OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093346835379808,mazzatorta
-FC(Cl)(Cl)F,1.2405561628307704,mazzatorta
-OC(=O)C(CCP(=O)(O)C)N,1.2637552440957067,swiss
-CC1=CC(=O)CC(C1)(C)C,1.295160023171064,mazzatorta
-COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,swiss
-C[N]1(C)CCCCC1,1.3133857473480115,mazzatorta
-OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3277652171188237,mazzatorta
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3411855059279478,swiss
-Oc1ccc(c(c1)C(C)(C)C)O,1.3536524792656537,mazzatorta
-COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.391657397996453,swiss
-OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,1.4097112541302337,mazzatorta
-O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.4120001283962829,swiss
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4316432834082535,swiss
-CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.504675539130048,mazzatorta
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,mazzatorta
-Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.531109972815908,mazzatorta
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,mazzatorta
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,swiss
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768,swiss
-c1ccc(cc1)c1ccccc1,1.6211890708511503,mazzatorta
-NCC(c1ccc(cc1)O)O,1.6320834707547616,mazzatorta
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,mazzatorta
-CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6864553664875628,swiss
-ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.743505808935165,mazzatorta
-O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.752821172367082,swiss
-OC(=O)CNCP(=O)(O)O,1.7743806406081915,"mazzatorta, swiss"
-C[N+]1(C)CCCCC1.[Cl-],1.790706021930536,swiss
-COc1ccc(c(c1)OC)N,1.8018201517132568,mazzatorta
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421,swiss
-CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874040503249802,swiss
-CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.913681483026602,mazzatorta
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,"mazzatorta, swiss"
-Clc1ccc(cc1)Cl,2.0407891160090657,mazzatorta
-CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556100397968727,mazzatorta
-Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.178589749473798,swiss
-c1ccc(cc1)c1ccccc1OCC1CO1,2.209744922072461,mazzatorta
-ClCC[N](C)(C)C,2.2427665071284903,mazzatorta
-COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.302288500094267,swiss
-CC=Cc1ccc(cc1)OC,2.3211612715861247,mazzatorta
-CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,mazzatorta
-COC(=O)c1ccccc1O,2.366127776683809,mazzatorta
-CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002085592886893,swiss
-CCOC(=O)C=C,2.477130986890983,mazzatorta
-COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.5070128670931195,swiss
-COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233463155295692,swiss
-FC(Cl)(Cl)Cl,2.540618964665013,mazzatorta
-C=O,2.73096831477274,mazzatorta
-C=Cc1ccccc1,2.736460951374337,mazzatorta
-CCc1ccccc1,2.741016342485753,mazzatorta
-CC(c1ccccc1)C,2.7539366734341955,mazzatorta
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7556956072872962,swiss
-CC(=C)C(=O)O,2.8807316686731115,mazzatorta
-CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.982590173767195,mazzatorta
-CN(NC(=O)CCC(=O)O)C,3.0342556221759884,swiss
-CCCOC(=O)NCCCN(C)C.Cl,3.0347765817059753,swiss
-ClCCP(=O)(O)O,3.0866333550182015,mazzatorta
-Oc1ccccc1c1ccccc1,3.119727015073393,swiss
-Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.127347059508829,mazzatorta
-OC(=O)CNCP(=O)(O)O,3.3121771958019575,swiss
-Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3387517363764943,swiss
-CCCOC(=O)NCCCN(C)C,3.611885866531256,mazzatorta
-CCOP(=O)O,3.6347465046005896,mazzatorta
-Oc1ccccc1,3.655248831064175,mazzatorta
-[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6853523538557287,swiss
-CC1CCC(C(C1)O)C(C)C,3.7948308388559964,mazzatorta
-C=Cc1ccccc1,3.8406469492973154,mazzatorta
-CCc1ccccc1,3.843074459567654,mazzatorta
-CC(c1ccccc1)C,3.8438632722857955,mazzatorta
-COc1ccc(cc1)N,3.8488877932280037,mazzatorta
-OCCO,4.027850816139244,mazzatorta
-CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.047856676081442,mazzatorta
-CCCOC(=O)c1cc(O)c(c(c1)O)O,4.071644352421931,mazzatorta
-CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.230630449818821,mazzatorta
-COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.308389780762046,mazzatorta
-O=c1ccc(=O)[nH][nH]1,4.460830164062196,mazzatorta
-Oc1ccc(nn1)O,4.460830164062196,swiss
-S=c1sc2c([nH]1)cccc2,4.484270077422418,mazzatorta
-C[N+]1(C)CCCCC1.[Cl-],4.570309399255547,swiss
-CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,mazzatorta
-Clc1cc(N)c(c(n1)C(=O)O)Cl,4.830587434212229,swiss
-CNC(=N[N](=O)[O])NCC1COCC1,4.900819965040488,swiss
-COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.08765706618306,swiss
-OC(=O)CNCP(=O)(O)O,5.559726007239,swiss
-Oc1ccccc1c1ccccc1,5.875192118782284,"mazzatorta, swiss"
-OC(=O)CNCP(=O)(O)O,5.914602135360638,mazzatorta
-CCOc1ccc(cc1N)NC(=O)C,6.1010029534002825,mazzatorta
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-NC(=S)NNC(=S)N,6.303842268414009,mazzatorta
-NC(=O)c1cnccn1,6.408762052980724,mazzatorta
-OCCO,6.44456130582279,mazzatorta
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-ClCC(=O)c1ccc(cc1)NC(=O)C,7.465334624174738,mazzatorta
-COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],7.531899781214326,mazzatorta
-O=C1OC(=O)c2c1cccc2,8.000509872156579,mazzatorta
-CCCOC(=O)c1ccc(cc1)O,8.324062177858794,mazzatorta
-OCC(C1OC(=O)C(=C1O)O)O,8.82332300652517,mazzatorta
-CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.919866912731305,mazzatorta
-O=C1CCCCC1,9.272184465524795,mazzatorta
-OC(=O)C=CC(=O)O,9.313172081918696,mazzatorta
-COC(=O)c1ccc(cc1)O,9.858865736182537,mazzatorta
-COC(=O)c1ccccc1C(=O)OC,10.299509743336218,mazzatorta
-OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,10.50761860949369,mazzatorta
-P12P3P1P23,11.881024454247726,mazzatorta
-OCCO,14.822491003392418,mazzatorta
-OCCO,16.111403264556976,mazzatorta
-CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727105323218392,mazzatorta
-OCC(C1OC(=O)C(=C1O)O)O,17.323010613197102,mazzatorta
-[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.900880706433757,mazzatorta
-O=C1NS(=O)(=O)c2c1cccc2,19.66323569952698,mazzatorta
-CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.866710908558982,mazzatorta
-CCOC(=O)c1ccccc1C(=O)OCC,19.95615854702247,mazzatorta
-OC(=O)c1ccccc1N,20.060380944519448,mazzatorta
-OCCO,32.22280652911395,mazzatorta
-OCC(CO)O,74.73899985905678,mazzatorta
+ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,mazzatorta
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.4215e-05,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00013126,mazzatorta
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013497,swiss
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta
+CCSCCSP(=S)(OCC)OCC,0.00014577,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta
+Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,swiss
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00026253,mazzatorta
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,"mazzatorta, swiss"
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00032816,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0003467,swiss
+CCSCCSP(=S)(OCC)OCC,0.00036443,mazzatorta
+ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00051372,mazzatorta
+CNC(=O)ON=CC(SC)(C)C,0.00052559,mazzatorta
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,swiss
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00061009,mazzatorta
+CCSCSP(=S)(OCC)OCC,0.00061449,"mazzatorta, swiss"
+OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,mazzatorta
+ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00065632,mazzatorta
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00065889,mazzatorta
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00066967,mazzatorta
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.00070525,mazzatorta
+COP(=O)(SC)N,0.00070857,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.00071858,swiss
+CCSCCSP(=S)(OCC)OCC,0.00080174,mazzatorta
+CCOP(=O)(SC(CC)C)SC(CC)C,0.00082103,swiss
+c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.00087238,swiss
+CCS(=O)CCSP(=O)(OC)OC,0.00089328,swiss
+CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,mazzatorta
+COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,mazzatorta
+OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.00099183,swiss
+ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0010179,mazzatorta
+Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.0010905,mazzatorta
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.001111,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011345,mazzatorta
+COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,swiss
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546,swiss
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.0012167,swiss
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012202,mazzatorta
+ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831,mazzatorta
+CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,swiss
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,swiss
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442,mazzatorta
+CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0015164,swiss
+CCSCCSP(=O)(OC)OC,0.0015199,swiss
+CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,mazzatorta
+COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,mazzatorta
+COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0016168,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,mazzatorta
+C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,swiss
+ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,mazzatorta
+CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,mazzatorta
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0018996,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,swiss
+CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,mazzatorta
+COP(=O)(SC)N,0.0020549,"mazzatorta, swiss"
+CCCSP(=O)(SCCC)OCC,0.0020632,swiss
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021169,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022053,mazzatorta
+S=C1NCCN1,0.0022514,mazzatorta
+CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.0022907,mazzatorta
+O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,swiss
+S=C1NCCN1,0.0024472,mazzatorta
+OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,0.0024796,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,"mazzatorta, swiss"
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0025963,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0026461,mazzatorta
+COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,mazzatorta
+COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027775,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,"mazzatorta, swiss"
+CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,mazzatorta
+C1CCN2C(C1)C1CCCCN1CC2,0.0029334,mazzatorta
+C1CCN2C(C1)C1CCCCN1CC2,0.0029848,mazzatorta
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0031005,swiss
+Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,swiss
+CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,swiss
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,swiss
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038991,swiss
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,swiss
+CCCCSP(=O)(SCCCC)SCCCC,0.0039744,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0041345,mazzatorta
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,"mazzatorta, swiss"
+CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,mazzatorta
+CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,swiss
+Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,mazzatorta
+Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0046817,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0046862,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,swiss
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.0049286,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,mazzatorta
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.0050052,mazzatorta
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,mazzatorta
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,mazzatorta
+COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.0052523,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0052881,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0052922,mazzatorta
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0053981,swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0054934,swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,"mazzatorta, swiss"
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,"mazzatorta, swiss"
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.0056725,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0056891,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0059382,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0060387,swiss
+ClC([N+](=O)[O-])(Cl)Cl,0.0060836,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,mazzatorta
+COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,mazzatorta
+ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,mazzatorta
+COP(=O)(SC)N,0.0063771,mazzatorta
+CCP(=S)(Sc1ccccc1)OCC,0.0064142,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0066153,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,mazzatorta
+O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.0067532,mazzatorta
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,"mazzatorta, swiss"
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777,swiss
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,swiss
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0069341,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,mazzatorta
+Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0071266,"mazzatorta, swiss"
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.0072932,swiss
+Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,mazzatorta
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0074006,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,mazzatorta
+Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,mazzatorta
+N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.0081749,swiss
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,mazzatorta
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.0082134,swiss
+Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,mazzatorta
+Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.0083854,swiss
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0085086,swiss
+CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0085834,swiss
+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,mazzatorta
+CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,mazzatorta
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,swiss
+CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0092673,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.0094369,swiss
+COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0094982,swiss
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.0097296,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0098862,swiss
+N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,swiss
+Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,swiss
+CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0099248,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938,mazzatorta
+OCC(CCl)O,0.0099512,swiss
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.010069,swiss
+FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,mazzatorta
+COP(=O)(OC=C(Cl)Cl)OC,0.010408,"mazzatorta, swiss"
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428,swiss
+CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,swiss
+CCSC(=O)N1CCCCCC1,0.010678,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010689,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713,"mazzatorta, swiss"
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01087,swiss
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.011141,mazzatorta
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.011264,swiss
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011396,swiss
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,mazzatorta
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,mazzatorta
+CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012017,mazzatorta
+S=C1NCCN1,0.012236,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,swiss
+Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.01241,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012606,swiss
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,swiss
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,0.012735,swiss
+CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,swiss
+COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,swiss
+CN1CCC(CC1)C1CCN(CC1)C,0.012988,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01354,mazzatorta
+COP(=O)(NC(=O)C)SC,0.013649,"mazzatorta, swiss"
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.013691,swiss
+O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,swiss
+CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013754,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013816,mazzatorta
+NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,swiss
+CCN(C(=O)SCC)C1CCCCC1,0.01393,mazzatorta
+O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,swiss
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.014106,swiss
+CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0.01425,swiss
+CON(C(=O)Nc1ccc(cc1)Br)C,0.014357,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.014373,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,mazzatorta
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.014483,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.014534,mazzatorta
+ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642,mazzatorta
+CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,swiss
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,mazzatorta
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,mazzatorta
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,mazzatorta
+Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,swiss
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.015163,swiss
+N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,swiss
+CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,swiss
+O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.015578,swiss
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.015795,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015817,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.01602,mazzatorta
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016161,"mazzatorta, swiss"
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016681,swiss
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,swiss
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,"mazzatorta, swiss"
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192,mazzatorta
+CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,swiss
+CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.01727,mazzatorta
+COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,swiss
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.018195,swiss
+N#Cc1c(Cl)cccc1Cl,0.018603,swiss
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057,mazzatorta
+CN1CCC(CC1)C1CCN(CC1)C,0.0191,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.01911,swiss
+OC(=O)C(CCP(=O)(O)C)N,0.019323,mazzatorta
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396,mazzatorta
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,swiss
+CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.019664,swiss
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.019938,mazzatorta
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,swiss
+CCOc1snc(n1)C(Cl)(Cl)Cl,0.0202,swiss
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248,"mazzatorta, swiss"
+CCP(=S)(Sc1ccccc1)OCC,0.020298,mazzatorta
+ClC=C,0.020801,mazzatorta
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.021168,swiss
+Clc1cccc(c1)c1ccccc1,0.021203,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.02181,mazzatorta
+CN1CN(C)CSC1=S,0.022184,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022531,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022599,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.022621,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.022751,mazzatorta
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022804,mazzatorta
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,"mazzatorta, swiss"
+CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,swiss
+OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,mazzatorta
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,swiss
+CCNc1nc(NCC)nc(n1)Cl,0.024795,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,"mazzatorta, swiss"
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025106,mazzatorta
+OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,swiss
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02575,mazzatorta
+CCNc1nc(NCC)nc(n1)Cl,0.026282,mazzatorta
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,swiss
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.026795,swiss
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813,mazzatorta
+O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.027032,swiss
+CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,mazzatorta
+CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507,mazzatorta
+Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.027631,mazzatorta
+CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,mazzatorta
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,swiss
+OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,swiss
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,mazzatorta
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028228,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.028362,mazzatorta
+CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,"mazzatorta, swiss"
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028783,mazzatorta
+CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,0.028877,swiss
+N#Cc1cc(Br)c(c(c1)Br)O,0.02889,swiss
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,"mazzatorta, swiss"
+C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.029212,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.029462,swiss
+CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,swiss
+Nc1ncn[nH]1,0.029734,mazzatorta
+Nc1n[nH]cn1,0.029734,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,"mazzatorta, swiss"
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.030227,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.030362,swiss
+COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.031381,swiss
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.031707,swiss
+Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,mazzatorta
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.032107,swiss
+Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,swiss
+CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,swiss
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,mazzatorta
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,swiss
+CN1CN(C)CSC1=S,0.03266,swiss
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,0.032697,mazzatorta
+FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,0.032911,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.033853,swiss
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034082,mazzatorta
+CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034283,swiss
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034378,mazzatorta
+CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764,mazzatorta
+ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034849,swiss
+CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,mazzatorta
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.036345,swiss
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.036797,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0368,swiss
+C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,swiss
+CC(Cc1ccccc1)N,0.036981,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,swiss
+CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,mazzatorta
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,mazzatorta
+CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,mazzatorta
+Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,swiss
+CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,mazzatorta
+CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,swiss
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.039948,swiss
+CNC(=S)S,0.040113,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.04042,swiss
+CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,swiss
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.040959,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,mazzatorta
+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041043,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.041577,swiss
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.042008,swiss
+CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.04251,swiss
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042647,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04267,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.042799,swiss
+O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.042917,swiss
+ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.042972,mazzatorta
+S=C1NCCCN1,0.043035,swiss
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.043148,swiss
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.04421,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.044321,swiss
+[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,swiss
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,mazzatorta
+[O-][As](=O)([O-])[O-],0.04499,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.045196,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407,swiss
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.045634,mazzatorta
+ClCC=CCl,0.045958,mazzatorta
+CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.046364,swiss
+Nc1ccc(cc1)Cl,0.047032,mazzatorta
+CCCN(C(=O)SCC)CCC,0.047539,mazzatorta
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,mazzatorta
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.047623,swiss
+[O-][Br](=O)=O,0.047693,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta
+S=C1NCCCN1,0.048199,swiss
+CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta
+Cc1cccc(c1O)C,0.049114,mazzatorta
+CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,swiss
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.049825,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.04991,"mazzatorta, swiss"
+COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,mazzatorta
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.050302,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,"mazzatorta, swiss"
+CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,mazzatorta
+C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.0508,swiss
+CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC,0.051181,swiss
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,"mazzatorta, swiss"
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.051663,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,"mazzatorta, swiss"
+CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,swiss
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.0525,swiss
+O=N(=O)c1ccc(c(c1)N)C,0.052579,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.052839,swiss
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,swiss
+O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,swiss
+NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.053983,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.054213,mazzatorta
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.054928,swiss
+CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,swiss
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,"mazzatorta, swiss"
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,mazzatorta
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.055663,mazzatorta
+CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.055901,swiss
+COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,swiss
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.056322,swiss
+N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056423,mazzatorta
+CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,mazzatorta
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,mazzatorta
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,"mazzatorta, swiss"
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05708,swiss
+CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,swiss
+CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,mazzatorta
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.058461,swiss
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,swiss
+Nc1ncn[nH]1,0.059467,mazzatorta
+Nc1n[nH]cn1,0.059467,swiss
+NC#N,0.059467,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060498,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,mazzatorta
+C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.06135,swiss
+CNC(=O)ON=C(SC)C,0.061648,mazzatorta
+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.061745,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106,swiss
+COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,swiss
+CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.062387,mazzatorta
+[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,mazzatorta
+Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.062693,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.063366,swiss
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.06362,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,"mazzatorta, swiss"
+O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065073,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.065462,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065598,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,"mazzatorta, swiss"
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.065975,mazzatorta
+[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.067731,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.068222,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.069059,mazzatorta
+CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.069877,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.069999,mazzatorta
+CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.071547,mazzatorta
+COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.071903,swiss
+CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,mazzatorta
+CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.073052,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.073066,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,"mazzatorta, swiss"
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.074659,swiss
+CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,mazzatorta
+Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,swiss
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.075915,mazzatorta
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.076026,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.077527,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.077689,mazzatorta
+N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,swiss
+CCSC(=O)N1CCCCCC1,0.07907,mazzatorta
+CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,mazzatorta
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,mazzatorta
+NC(=N)NCCCCCCCCNC(=N)N,0.08102,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.081968,swiss
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.082724,swiss
+ClCCP(=O)(O)O,0.083048,mazzatorta
+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.083323,swiss
+CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.084301,swiss
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,mazzatorta
+CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,mazzatorta
+CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.08603,swiss
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.087018,swiss
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.087661,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.087784,swiss
+CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.089069,mazzatorta
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.089478,swiss
+COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.089696,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.090262,mazzatorta
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.090271,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.091632,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,swiss
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,swiss
+NC(=O)c1c(Cl)cccc1Cl,0.092619,swiss
+COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.092818,swiss
+Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,swiss
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,"mazzatorta, swiss"
+Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,mazzatorta
+IC(=C(I)I)I,0.094049,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.094707,swiss
+Cc1nnc(c(=O)n1N)c1ccccc1,0.096433,swiss
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,swiss
+Nc1ccc(cc1)Cl,0.097984,mazzatorta
+Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.098689,mazzatorta
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.099506,swiss
+NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,mazzatorta
+OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.10172,mazzatorta
+COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.10394,swiss
+CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C,0.10485,swiss
+COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,swiss
+[O-][N+](=O)c1cnc(n1C)C,0.10629,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.10642,mazzatorta
+CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,mazzatorta
+CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,mazzatorta
+S=C1NCCNC(=S)S[Mn+2]S1,0.10856,swiss
+ClCC(=O)N(c1ccccc1)C(C)C,0.10865,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.10942,swiss
+CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.11029,swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11059,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,"mazzatorta, swiss"
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11396,mazzatorta
+Oc1ccc(c(c1)C)C,0.1146,mazzatorta
+N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,mazzatorta
+O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.11577,swiss
+CBr,0.11586,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.11727,swiss
+CNC(=O)O/N=C(\SC)/C,0.11837,swiss
+Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,mazzatorta
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,mazzatorta
+CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.11858,swiss
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11876,mazzatorta
+CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.1193,mazzatorta
+COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,mazzatorta
+CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,"mazzatorta, swiss"
+CNC(=O)ON=C(SC)C,0.1233,mazzatorta
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.12427,swiss
+c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,swiss
+CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.12523,swiss
+CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,mazzatorta
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.1292,swiss
+CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992,mazzatorta
+[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,swiss
+CCCN(C(=O)SCC)CCC,0.13205,mazzatorta
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.1346,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.13488,mazzatorta
+OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618,mazzatorta
+O=C(Nc1cnns1)Nc1ccccc1,0.13621,mazzatorta
+ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.13663,mazzatorta
+ClC(Br)Br,0.13684,mazzatorta
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.13721,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13732,swiss
+Cc1cccc2c1n1cnnc1s2,0.13739,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932,mazzatorta
+CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,mazzatorta
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.14041,swiss
+COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,mazzatorta
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,swiss
+ClC(=C)Cl,0.14441,mazzatorta
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.14524,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta
+CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653,swiss
+CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,mazzatorta
+c1ccc(cc1)Nc1ccccc1,0.14773,"mazzatorta, swiss"
+COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15043,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.15135,mazzatorta
+CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15253,mazzatorta
+CCNC(=O)NC(=O)C(=NOC)C#N,0.15289,mazzatorta
+CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.15289,swiss
+Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,mazzatorta
+COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,mazzatorta
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15528,swiss
+COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,mazzatorta
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,"mazzatorta, swiss"
+CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,mazzatorta
+CC(OC(=O)Nc1ccccc1)C,0.16182,swiss
+Cc1cccc2c1n1cnnc1s2,0.16382,mazzatorta
+C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1686,mazzatorta
+CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.16877,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1693,mazzatorta
+Cc1ccc(c2c1cccc2)C,0.17283,swiss
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,"mazzatorta, swiss"
+COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,mazzatorta
+CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,mazzatorta
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17527,swiss
+CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.17563,mazzatorta
+CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17608,swiss
+CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,mazzatorta
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17868,swiss
+N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,swiss
+CBr,0.17906,swiss
+COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,"mazzatorta, swiss"
+CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,swiss
+c1ccc(cc1)Nc1ccccc1,0.18319,mazzatorta
+CN1CN(C)CSC1=S,0.18487,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18535,mazzatorta
+O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19052,mazzatorta
+COP(=O)(NC(=O)C)SC,0.19108,mazzatorta
+N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,swiss
+CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.19484,swiss
+OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19507,mazzatorta
+OC(=O)C(Cl)(Cl)C,0.19704,mazzatorta
+O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19817,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,"mazzatorta, swiss"
+Nc1ccc(c(c1)N)O,0.20138,mazzatorta
+C=Cc1ccccc1,0.20163,mazzatorta
+Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,swiss
+O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,mazzatorta
+CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20983,swiss
+ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,mazzatorta
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,mazzatorta
+O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.219,swiss
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,mazzatorta
+ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199,swiss
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22202,swiss
+COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,mazzatorta
+Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,mazzatorta
+Nc1cnn(c(=O)c1Cl)c1ccccc1,0.22559,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.2294,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,"mazzatorta, swiss"
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.23093,swiss
+CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,swiss
+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.23426,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23779,swiss
+CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.23895,mazzatorta
+Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.23896,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,mazzatorta
+Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,0.24019,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799,swiss
+C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.24801,mazzatorta
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24849,mazzatorta
+CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,swiss
+CC1OC(C)OC(OC(O1)C)C,0.2497,swiss
+[S]C(=S)NCCNC(=S)S[Mn],0.25254,swiss
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.25578,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,swiss
+Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,swiss
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,"mazzatorta, swiss"
+Nc1cnn(c(=O)c1Cl)c1ccccc1,0.27071,swiss
+OCC(CCl)O,0.2714,swiss
+ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.27325,mazzatorta
+CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.27785,mazzatorta
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.27823,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.28045,swiss
+OC(=O)COc1ccc(cc1Cl)Cl,0.2805,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,"mazzatorta, swiss"
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.28533,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.28797,swiss
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,"mazzatorta, swiss"
+CNC(=O)Oc1cccc2c1cccc2,0.29818,mazzatorta
+COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.29917,swiss
+CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,swiss
+CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,mazzatorta
+Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3035,swiss
+NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,swiss
+CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31204,swiss
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.31323,swiss
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.31625,mazzatorta
+OC(=O)CCl,0.31747,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32603,swiss
+CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.33151,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,"mazzatorta, swiss"
+OC(=O)CSc1cc(/N=c/2\sc(=O)n3n2CCCC3)c(cc1Cl)F,0.33346,swiss
+CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,mazzatorta
+OC(=O)COc1ccc(cc1Cl)Cl,0.33931,swiss
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3485,mazzatorta
+OC(=O)C(Cl)(Cl)C,0.34973,mazzatorta
+Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.35126,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.35501,mazzatorta
+N=C(NC(=N)N)NCCc1ccccc1,0.35565,mazzatorta
+COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.36707,swiss
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36785,swiss
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,"mazzatorta, swiss"
+Cc1nnc(c(=O)n1N)c1ccccc1,0.36892,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.36934,mazzatorta
+O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,"mazzatorta, swiss"
+COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446,swiss
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,swiss
+N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,swiss
+CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.39612,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.40234,swiss
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.42325,mazzatorta
+NCCNc1cccc2c1cccc2,0.42415,mazzatorta
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,"mazzatorta, swiss"
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43159,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286,swiss
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43564,mazzatorta
+CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.44103,swiss
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44322,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.44602,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.45341,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.45531,swiss
+CCSC(=O)N(CC(C)C)CC(C)C,0.46004,mazzatorta
+CSC(=O)c1cccc2c1snn2,0.46082,swiss
+Cc1cc(N)c(cc1C)C,0.46595,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.46707,swiss
+CC(C#C)(CC)O,0.4687,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.47057,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,mazzatorta
+ClCC[N+](C)(C)C.[Cl-],0.47448,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47742,swiss
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diff --git a/paper/data/common-median.csv b/paper/data/common-median.csv
deleted file mode 100644
index e83961d..0000000
--- a/paper/data/common-median.csv
+++ /dev/null
@@ -1,121 +0,0 @@
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-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.003445751195813495,0.0033630532459809582
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diff --git a/paper/data/mazzatorta-cv.csv b/paper/data/mazzatorta-cv.csv
deleted file mode 100644
index 200058c..0000000
--- a/paper/data/mazzatorta-cv.csv
+++ /dev/null
@@ -1,519 +0,0 @@
-SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence
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diff --git a/paper/data/mazzatorta-cv.id b/paper/data/mazzatorta-cv.id
deleted file mode 100644
index 516d987..0000000
--- a/paper/data/mazzatorta-cv.id
+++ /dev/null
@@ -1 +0,0 @@
-56c42aab2b72ed10be000001
diff --git a/paper/data/mazzatorta-test-predictions.csv b/paper/data/mazzatorta-test-predictions.csv
deleted file mode 100644
index e508e33..0000000
--- a/paper/data/mazzatorta-test-predictions.csv
+++ /dev/null
@@ -1,149 +0,0 @@
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-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43361266621389954,0.1594921492814276,1,mazzatorta-prediction
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44926154899338216,0.1582577446590667,1,mazzatorta-prediction
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,0.10273222601735031,1,mazzatorta-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.4837900188743661,0.1482947332858024,1,mazzatorta-prediction
-Nc1nc(NC2CC2)nc(n1)N,0.5144905821145022,0.1456955513263534,1,mazzatorta-prediction
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5170806512852409,0.3350153436602428,1,mazzatorta-prediction
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,0.11629727690023284,1,mazzatorta-prediction
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,0.19997575454195834,1,mazzatorta-prediction
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.7681550277825105,0.7284064393720566,1,mazzatorta-prediction
-COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,0.46002982126481323,1,mazzatorta-prediction
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,0.2719107573679272,1,mazzatorta-prediction
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351128195663594,0.9871399288405841,1,mazzatorta-prediction
-COC(=O)Nc1nc2c([nH]1)cccc2,0.8499546987221808,0.08503054904294756,1,mazzatorta-prediction
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9077984526598573,0.1098520125395136,1,mazzatorta-prediction
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,0.44574967873384286,1,mazzatorta-prediction
-ClCCP(=O)(O)O,0.9723587138566308,2.424380344082731,1,mazzatorta-prediction
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,0.2509122725796672,1,mazzatorta-prediction
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,1.729200901247411,1,mazzatorta-prediction
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,0.13193009603279973,1,mazzatorta-prediction
-CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,0.08082419839147705,1,mazzatorta-prediction
-Oc1ccccc1c1ccccc1,3.119727015073393,0.22368330706506026,1,mazzatorta-prediction
-OC(=O)CNCP(=O)(O)O,5.559726007239,0.700841565636653,0.16666666666666666,mazzatorta-prediction
diff --git a/paper/data/mazzatorta-test-predictions.id b/paper/data/mazzatorta-test-predictions.id
deleted file mode 100644
index 65e6336..0000000
--- a/paper/data/mazzatorta-test-predictions.id
+++ /dev/null
@@ -1 +0,0 @@
-56c429252b72ed0afe000004
diff --git a/paper/data/mazzatorta.csv b/paper/data/mazzatorta.csv
index e481ab7..6c4908d 100644
--- a/paper/data/mazzatorta.csv
+++ b/paper/data/mazzatorta.csv
@@ -1,568 +1,568 @@
 SMILES,LOAEL,Dataset
-ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,mazzatorta
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0001312648375209092,mazzatorta
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta
-CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0002625296750418184,mazzatorta
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000328162093802273,mazzatorta
-CCSCCSP(=S)(OCC)OCC,0.00036442614798427517,mazzatorta
-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0005137200498000217,mazzatorta
-CNC(=O)ON=CC(SC)(C)C,0.0005255875464343458,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006100854842019096,mazzatorta
-CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
-OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.0006203550142861557,mazzatorta
-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000656324187604546,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006588923229380624,mazzatorta
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0006696708996117783,mazzatorta
-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.0007052459522690667,mazzatorta
-COP(=O)(SC)N,0.000708570686799144,mazzatorta
-CCSCCSP(=S)(OCC)OCC,0.0008017375255654054,mazzatorta
-c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.0008571117562305596,mazzatorta
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,mazzatorta
-COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.0009498211030948742,mazzatorta
-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.001017899767409903,mazzatorta
-Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183220720957982,mazzatorta
-CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,mazzatorta
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0011109849279118543,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012201709684038192,mazzatorta
-ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0012831252531881078,mazzatorta
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442007505168395,mazzatorta
-CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476216329334154,mazzatorta
-CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015395577035464635,mazzatorta
-COC(=O)C=C(OP(=O)(OC)OC)C,0.001561466365033004,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,mazzatorta
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta
-ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377077252927285,mazzatorta
-CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984,mazzatorta
-CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020164586039868883,mazzatorta
-COP(=O)(SC)N,0.002054854991717517,mazzatorta
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,mazzatorta
-S=C1NCCN1,0.0022514113902230405,mazzatorta
-CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,0.002290749011702154,mazzatorta
-S=C1NCCN1,0.0024471862937206963,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,mazzatorta
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615073878255148,mazzatorta
-COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0027774623197796356,mazzatorta
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,mazzatorta
-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029165972759564764,mazzatorta
-c1ccn2c(c1)c1ccccn1CC2,0.002933359023382885,mazzatorta
-c1ccn2c(c1)c1ccccn1CC2,0.002984821462389602,mazzatorta
-CCCCSP(=O)(SCCCC)SCCCC,0.003974424546249488,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,mazzatorta
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta
-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,mazzatorta
-Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.004173898399328111,mazzatorta
-Clc1cccc(n1)C(Cl)(Cl)Cl,0.00433075312836283,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.004511229623452476,mazzatorta
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,mazzatorta
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971041792562443,mazzatorta
-CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.005005200069191886,mazzatorta
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.005193343612552968,mazzatorta
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,mazzatorta
-COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,0.005252325112411575,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,mazzatorta
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,mazzatorta
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
-COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.006342219438128827,mazzatorta
-ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.006347661308292605,mazzatorta
-COP(=O)(SC)N,0.006377136181192296,mazzatorta
-CCP(=S)(Sc1ccccc1)OCC,0.006414179135682054,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,mazzatorta
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,mazzatorta
-CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481385934503825,mazzatorta
-O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,0.006753217705640206,mazzatorta
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,mazzatorta
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,mazzatorta
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,mazzatorta
-Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074288460468996,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.007657523838454347,mazzatorta
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
-Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943029289634557,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,mazzatorta
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,mazzatorta
-Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.008246440044818412,mazzatorta
-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.008805487227420639,mazzatorta
-CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.00904300899921393,mazzatorta
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta
-COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,mazzatorta
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta
-c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,mazzatorta
-FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010111728942243584,mazzatorta
-COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,mazzatorta
-CCSC(=O)N1CCCCCC1,0.010677920910561842,mazzatorta
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010985502766340648,mazzatorta
-CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,mazzatorta
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012016729209736626,mazzatorta
-S=C1NCCN1,0.012235931468603481,mazzatorta
-Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012287924553322883,mazzatorta
-Cn1ccc(cc1)c1ccn(cc1)C,0.012988179839533329,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.013290157156772887,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta
-COP(=O)(NC(=O)C)SC,0.013648831720059621,mazzatorta
-CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712205220154254,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013815728848084595,mazzatorta
-CCN(C(=O)SCC)C1CCCCC1,0.013930451940080113,mazzatorta
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397200032537671,mazzatorta
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta
-N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta
-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,mazzatorta
-CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958135679074535,mazzatorta
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta
-N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081279803436631,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,mazzatorta
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta
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-OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta
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+Oc1ccc(c(c1)C)C,0.1146,mazzatorta
+N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta
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+OC(=O)c1ccccc1N,20.06,mazzatorta
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diff --git a/paper/data/mazzatorta.json b/paper/data/mazzatorta.json
index 8faca8b..10b52ac 100644
--- a/paper/data/mazzatorta.json
+++ b/paper/data/mazzatorta.json
@@ -1,6 +1,5 @@
 {
-  "species": "Rodents",
+  "species": "Rat",
   "endpoint": "Lowest observed adverse effect level (LOAEL)",
-  "source": "http://www.epa.gov/ncct/dsstox/sdf_cpdbas.html",
   "unit": "mmol/kg_bw/day"
 }
diff --git a/paper/data/median-correlation.csv b/paper/data/median-correlation.csv
index e83961d..59acfa5 100644
--- a/paper/data/median-correlation.csv
+++ b/paper/data/median-correlation.csv
@@ -1,121 +1,107 @@
 SMILES,mazzatorta,swiss
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,0.00013496580117055152
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,0.00034670385697674235
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,0.0002764719511333511
-CCSCSP(=S)(OCC)OCC,0.0006144925612602997,0.0006144925475253195
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,0.0008210296720157477
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diff --git a/paper/data/median-correlation.json b/paper/data/median-correlation.json
deleted file mode 100644
index 10b52ac..0000000
--- a/paper/data/median-correlation.json
+++ /dev/null
@@ -1,5 +0,0 @@
-{
-  "species": "Rat",
-  "endpoint": "Lowest observed adverse effect level (LOAEL)",
-  "unit": "mmol/kg_bw/day"
-}
diff --git a/paper/data/swiss-cv.csv b/paper/data/swiss-cv.csv
deleted file mode 100644
index 309ba82..0000000
--- a/paper/data/swiss-cv.csv
+++ /dev/null
@@ -1,447 +0,0 @@
-SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence
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diff --git a/paper/data/swiss-cv.id b/paper/data/swiss-cv.id
deleted file mode 100644
index 7c4d169..0000000
--- a/paper/data/swiss-cv.id
+++ /dev/null
@@ -1 +0,0 @@
-56c42c7e2b72ed1141000001
diff --git a/paper/data/swiss-test-predictions.csv b/paper/data/swiss-test-predictions.csv
deleted file mode 100644
index b570805..0000000
--- a/paper/data/swiss-test-predictions.csv
+++ /dev/null
@@ -1,150 +0,0 @@
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diff --git a/paper/data/swiss-test-predictions.id b/paper/data/swiss-test-predictions.id
deleted file mode 100644
index fc28534..0000000
--- a/paper/data/swiss-test-predictions.id
+++ /dev/null
@@ -1 +0,0 @@
-56c429cc2b72ed0d79000004
diff --git a/paper/data/swiss.csv b/paper/data/swiss.csv
index 4331e3c..479c125 100644
--- a/paper/data/swiss.csv
+++ b/paper/data/swiss.csv
@@ -1,494 +1,494 @@
 SMILES,LOAEL,Dataset
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-[S]C(=S)NCCNC(=S)S[Mn],0.2525424903682367,swiss
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-[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.5313410671453993,swiss
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-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss
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+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20983,swiss
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+ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199,swiss
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+Nc1cnn(c(=O)c1Cl)c1ccccc1,0.22559,swiss
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+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.23093,swiss
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+Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.23426,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23779,swiss
+Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,swiss
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+[S]C(=S)NCCNC(=S)S[Mn],0.25254,swiss
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+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,swiss
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+OC(=O)COc1ccc(cc1Cl)Cl,0.2805,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.28797,swiss
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,swiss
+CNC(=O)Oc1cccc2c1cccc2,0.29917,swiss
+CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,swiss
+Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3035,swiss
+NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31204,swiss
+ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.31323,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32603,swiss
+CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.33151,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,swiss
+OC(=O)CSc1cc(/N=c/2\sc(=O)n3n2CCCC3)c(cc1Cl)F,0.33346,swiss
+OC(=O)COc1ccc(cc1Cl)Cl,0.33931,swiss
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.36707,swiss
+Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36785,swiss
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,swiss
+Cc1nnc(c(=O)n1N)c1ccccc1,0.36892,swiss
+O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,swiss
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446,swiss
+CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,swiss
+N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.40234,swiss
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,swiss
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43159,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286,swiss
+CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.44103,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.44602,swiss
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.45531,swiss
+CSC(=O)c1cccc2c1snn2,0.46082,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.46707,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.47057,swiss
+ClCC[N+](C)(C)C.[Cl-],0.47448,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47742,swiss
+CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,swiss
+CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,swiss
+O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,swiss
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,swiss
+CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,swiss
+N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,swiss
+CCCOC(=O)NCCCN(C)C.Cl,0.50728,swiss
+CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,swiss
+CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,swiss
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,swiss
+[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,swiss
+COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,swiss
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.54739,swiss
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.56518,swiss
+COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,swiss
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+O=Cc1ccco1,0.62445,swiss
+COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,swiss
+OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,swiss
+CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,swiss
+CCCOC(=O)NCCCN(C)C.Cl,0.66747,swiss
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+CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,swiss
+Clc1ccc(c(n1)C(=O)O)Cl,0.78125,swiss
+Clc1ccc(c(n1)C(=O)O)Cl,0.78125,swiss
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,swiss
+ClCC[N+](C)(C)C.[Cl-],0.79079,swiss
+COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,swiss
+CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss
+ClCC[N+](C)(C)C.[Cl-],0.86038,swiss
+ClCCP(=O)(O)O,0.90661,swiss
+Nc1nc(NC2CC2)nc(n1)N,0.93872,swiss
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,swiss
+Oc1noc(c1)C,0.99911,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0354,swiss
+Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,swiss
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,swiss
+Oc1ccccc1c1ccccc1,1.175,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,swiss
+CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,swiss
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.1968,swiss
+OC(=O)Cc1cccc2c1cccc2,1.2057,swiss
+OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss
+COC(=O)Nc1nc2c([nH]1)cccc2,1.3076,swiss
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+COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,swiss
+O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,swiss
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4316,swiss
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.606,swiss
+CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,swiss
+O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,swiss
+OC(=O)CNCP(=O)(O)O,1.7744,swiss
+C[N+]1(C)CCCCC1.[Cl-],1.7907,swiss
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8051,swiss
+CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,swiss
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,swiss
+Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.1786,swiss
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,swiss
+CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002,swiss
+COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,swiss
+COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,swiss
+CN(NC(=O)CCC(=O)O)C,3.0343,swiss
+CCCOC(=O)NCCCN(C)C.Cl,3.0348,swiss
+Oc1ccccc1c1ccccc1,3.1197,swiss
+OC(=O)CNCP(=O)(O)O,3.3122,swiss
+Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,swiss
+[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,swiss
+Oc1ccc(nn1)O,4.4608,swiss
+C[N+]1(C)CCCCC1.[Cl-],4.5703,swiss
+Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,swiss
+CNC(=N[N](=O)[O])NCC1COCC1,4.9008,swiss
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,swiss
+OC(=O)CNCP(=O)(O)O,5.5597,swiss
+Oc1ccccc1c1ccccc1,5.8752,swiss
+OC(=O)CNCP(=O)(O)O,7.1803,swiss
diff --git a/paper/data/test.csv b/paper/data/test.csv
index 390bc2f..fc1cdce 100644
--- a/paper/data/test.csv
+++ b/paper/data/test.csv
@@ -1,392 +1,376 @@
 SMILES,LOAEL,Dataset
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss
-N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,mazzatorta
-CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,mazzatorta
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,mazzatorta
-OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,swiss
-CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,swiss
-CCSCSP(=S)(OCC)OCC,0.0006144925475253195,swiss
-CCSCSP(=S)(OCC)OCC,0.0006144925612602997,mazzatorta
-COP(=O)(SC)N,0.000708570686799144,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0007185764991867223,swiss
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477,swiss
-CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,swiss
-CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,mazzatorta
-CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411,swiss
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,mazzatorta
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta
-COP(=O)(SC)N,0.0020548549325897737,swiss
-COP(=O)(SC)N,0.002054854991717517,mazzatorta
-CCCSP(=O)(SCCC)OCC,0.002063225311384027,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555,swiss
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,mazzatorta
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868754613179463,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,mazzatorta
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,"mazzatorta, swiss"
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454,swiss
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,swiss
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038990829980641837,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,mazzatorta
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,swiss
-CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,mazzatorta
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,swiss
-CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,mazzatorta
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,"mazzatorta, swiss"
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,mazzatorta
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.005288078037050265,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,mazzatorta
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,mazzatorta
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,mazzatorta
-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352,swiss
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,mazzatorta
-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950401492444,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.005672488506643871,swiss
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005689123251910172,swiss
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985,swiss
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,swiss
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,mazzatorta
-COP(=O)(SC)N,0.006377136181192296,mazzatorta
-COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,mazzatorta
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,mazzatorta
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,swiss
-COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234,swiss
-CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,mazzatorta
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,mazzatorta
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,mazzatorta
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564,swiss
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936,swiss
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,swiss
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,mazzatorta
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,mazzatorta
-COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775,swiss
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,swiss
-COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,mazzatorta
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202,swiss
-COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,mazzatorta
-CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,swiss
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta
-c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,mazzatorta
-CCCSP(=O)(SCCC)OCC,0.010068539755671456,swiss
-COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,swiss
-COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,mazzatorta
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,swiss
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,"mazzatorta, swiss"
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098,swiss
-CCCSP(=O)(SCCC)OCC,0.011141416681473747,mazzatorta
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233,swiss
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,swiss
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,swiss
-CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109,mazzatorta
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta
-COP(=O)(NC(=O)C)SC,0.013648831720059621,"mazzatorta, swiss"
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013815728848084595,mazzatorta
-CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,swiss
-CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409,swiss
-CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,mazzatorta
-N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992,mazzatorta
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,swiss
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,mazzatorta
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.01616065190994549,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,mazzatorta
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,swiss
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,swiss
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,swiss
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta
-BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,mazzatorta
-N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss
-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,mazzatorta
-CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss
-OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,mazzatorta
-CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,mazzatorta
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta
-OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,"mazzatorta, swiss"
-CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta
-CN1CN(C)CSC1=S,0.022184384932566064,swiss
-CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta
-CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,"mazzatorta, swiss"
-OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,"mazzatorta, swiss"
-CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,mazzatorta
-CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,mazzatorta
-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,"mazzatorta, swiss"
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,"mazzatorta, swiss"
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,mazzatorta
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,mazzatorta
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta
-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791,swiss
-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,mazzatorta
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,swiss
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,swiss
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,mazzatorta
-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,"mazzatorta, swiss"
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,mazzatorta
-CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,"mazzatorta, swiss"
-CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,swiss
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,"mazzatorta, swiss"
-CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063,swiss
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,swiss
-Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,swiss
-CN1CN(C)CSC1=S,0.03266034652463028,swiss
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,mazzatorta
-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,mazzatorta
-N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,mazzatorta
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,mazzatorta
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,mazzatorta
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,swiss
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,swiss
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,swiss
-CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,swiss
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,mazzatorta
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,mazzatorta
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,swiss
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,swiss
-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,swiss
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,swiss
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.044210334070631574,swiss
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,swiss
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta
-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,mazzatorta
-O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,swiss
-CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,mazzatorta
-CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta
-CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta
-CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,"mazzatorta, swiss"
-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,swiss
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,"mazzatorta, swiss"
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,swiss
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta
-COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296,swiss
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,"mazzatorta, swiss"
-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.052499767865960584,swiss
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,mazzatorta
-Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,swiss
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,swiss
-OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186,mazzatorta
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,mazzatorta
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,swiss
-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,"mazzatorta, swiss"
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta
-O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,"mazzatorta, swiss"
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,swiss
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta
-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,"mazzatorta, swiss"
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,swiss
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,swiss
-CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,swiss
-CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss
-CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,mazzatorta
-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta
-CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,swiss
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,"mazzatorta, swiss"
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,swiss
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,mazzatorta
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,"mazzatorta, swiss"
-Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta
-CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,swiss
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss
-CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,mazzatorta
-CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,mazzatorta
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,swiss
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,mazzatorta
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,swiss
-OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,"mazzatorta, swiss"
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,swiss
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,mazzatorta
-CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034,mazzatorta
-COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,mazzatorta
-CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,swiss
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,swiss
-ClCCP(=O)(O)O,0.08304843107672291,mazzatorta
-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,swiss
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,swiss
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,mazzatorta
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,mazzatorta
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,swiss
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,mazzatorta
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,mazzatorta
-Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,mazzatorta
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,mazzatorta
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,swiss
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,"mazzatorta, swiss"
-OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,swiss
-CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,mazzatorta
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,mazzatorta
-COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,swiss
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,mazzatorta
-CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta
-N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469,mazzatorta
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,"mazzatorta, swiss"
-CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,swiss
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,swiss
-O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,mazzatorta
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712,swiss
-O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,swiss
-C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,mazzatorta
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127,mazzatorta
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,mazzatorta
-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,swiss
-Cc1cccc2c1n1cnnc1s2,0.1373938645607217,swiss
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818,swiss
-CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,swiss
-CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,mazzatorta
-OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,mazzatorta
-CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,swiss
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,mazzatorta
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,swiss
-c1ccc(cc1)Nc1ccccc1,0.14773454395291782,"mazzatorta, swiss"
-c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,mazzatorta
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,swiss
-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033,swiss
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.1513509494941276,mazzatorta
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,mazzatorta
-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282,swiss
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006,swiss
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801924849469393,swiss
-Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,mazzatorta
-Cc1cccc2c1n1cnnc1s2,0.16381576159162972,mazzatorta
-CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,mazzatorta
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,mazzatorta
-O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,swiss
-CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,mazzatorta
-Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,"mazzatorta, swiss"
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997,swiss
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,swiss
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta
-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,swiss
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,"mazzatorta, swiss"
-c1ccc(cc1)Nc1ccccc1,0.1831908345016181,mazzatorta
-CN1CN(C)CSC1=S,0.18486987933542975,mazzatorta
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,mazzatorta
-COP(=O)(NC(=O)C)SC,0.1910836440808347,mazzatorta
-c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,"mazzatorta, swiss"
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,swiss
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,mazzatorta
-CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578,swiss
-CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716,swiss
-O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,"mazzatorta, swiss"
-CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23778815168220852,swiss
-CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,mazzatorta
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,mazzatorta
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,swiss
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,mazzatorta
-C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,mazzatorta
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,swiss
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,swiss
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,"mazzatorta, swiss"
-OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,swiss
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,"mazzatorta, swiss"
-C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,mazzatorta
-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,swiss
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,"mazzatorta, swiss"
-CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,mazzatorta
-CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564,swiss
-CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,swiss
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,swiss
-C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,mazzatorta
-O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235,swiss
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085,swiss
-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,"mazzatorta, swiss"
-OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,swiss
-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,mazzatorta
-OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561,mazzatorta
-CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.3670674304254852,swiss
-O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36784842879061364,swiss
-CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,"mazzatorta, swiss"
-CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,mazzatorta
-O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,"mazzatorta, swiss"
-COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta
-CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,swiss
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,swiss
-O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,swiss
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,"mazzatorta, swiss"
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,swiss
-CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,mazzatorta
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,mazzatorta
-CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,mazzatorta
-N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss
-COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta
-Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,swiss
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,"mazzatorta, swiss"
-Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,swiss
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss
-O=Cc1ccco1,0.624453213155231,"mazzatorta, swiss"
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,mazzatorta
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,mazzatorta
-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,mazzatorta
-COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,"mazzatorta, swiss"
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,swiss
-ClCCP(=O)(O)O,0.9066120392542251,swiss
-Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812,swiss
-O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,"mazzatorta, swiss"
-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,swiss
-ClCCP(=O)(O)O,1.0381053884590363,mazzatorta
-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,mazzatorta
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,"mazzatorta, swiss"
-[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,mazzatorta
-Oc1ccccc1c1ccccc1,1.1750384237564568,swiss
-OC(=O)C(CCP(=O)(O)C)N,1.2637552440957067,swiss
-COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,swiss
-COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,mazzatorta
-CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,mazzatorta
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,swiss
-CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768,swiss
-ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,mazzatorta
-OC(=O)CNCP(=O)(O)O,1.7743806406081915,"mazzatorta, swiss"
-CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421,swiss
-OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,"mazzatorta, swiss"
-CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,mazzatorta
-ClCCP(=O)(O)O,3.0866333550182015,mazzatorta
-Oc1ccccc1c1ccccc1,3.119727015073393,swiss
-OC(=O)CNCP(=O)(O)O,3.3121771958019575,swiss
-CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,mazzatorta
-OC(=O)CNCP(=O)(O)O,5.559726007239,swiss
-Oc1ccccc1c1ccccc1,5.875192118782284,"mazzatorta, swiss"
-OC(=O)CNCP(=O)(O)O,5.914602135360638,mazzatorta
-OC(=O)CNCP(=O)(O)O,7.180326992327815,swiss
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013497,swiss
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,mazzatorta
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,"mazzatorta, swiss"
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0003467,swiss
+CCSCSP(=S)(OCC)OCC,0.00061449,"mazzatorta, swiss"
+COP(=O)(SC)N,0.00070857,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.00071858,swiss
+CCOP(=O)(SC(CC)C)SC(CC)C,0.00082103,swiss
+CNC(=O)CSP(=S)(OC)OC,0.00087238,swiss
+CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,mazzatorta
+CNC(=O)CSP(=S)(OC)OC,0.0010905,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011345,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0015164,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0016168,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,mazzatorta
+COP(=O)(SC)N,0.0020549,"mazzatorta, swiss"
+CCCSP(=O)(SCCC)OCC,0.0020632,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021169,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022053,mazzatorta
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,"mazzatorta, swiss"
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0026461,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,"mazzatorta, swiss"
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0031005,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,swiss
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038991,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0041345,mazzatorta
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,"mazzatorta, swiss"
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0046817,swiss
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0046862,mazzatorta
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.0049286,mazzatorta
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,"mazzatorta, swiss"
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0052881,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0052922,mazzatorta
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,mazzatorta
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,"mazzatorta, swiss"
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,"mazzatorta, swiss"
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.0056725,swiss
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0056891,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0059382,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0060387,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,mazzatorta
+COP(=O)(SC)N,0.0063771,mazzatorta
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0066153,mazzatorta
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,mazzatorta
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,"mazzatorta, swiss"
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777,swiss
+CCOP(=S)(SCSC(C)(C)C)OCC,0.0069341,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0071266,"mazzatorta, swiss"
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.0072932,swiss
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,swiss
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,mazzatorta
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0085086,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0092673,swiss
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.0094369,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.0097296,mazzatorta
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0098862,swiss
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0099248,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.009938,mazzatorta
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,mazzatorta
+CCCSP(=O)(SCCC)OCC,0.010069,swiss
+COP(=O)(OC=C(Cl)Cl)OC,0.010408,"mazzatorta, swiss"
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010689,swiss
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713,"mazzatorta, swiss"
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01087,swiss
+CCCSP(=O)(SCCC)OCC,0.011141,mazzatorta
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011396,swiss
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.01241,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012606,swiss
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01354,mazzatorta
+COP(=O)(NC(=O)C)SC,0.013649,"mazzatorta, swiss"
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013754,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013816,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,0.014357,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.014373,swiss
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.014483,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.014534,mazzatorta
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015817,mazzatorta
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,swiss
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.01602,mazzatorta
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016161,"mazzatorta, swiss"
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,swiss
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016681,swiss
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,swiss
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,"mazzatorta, swiss"
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.01727,mazzatorta
+N#Cc1c(Cl)cccc1Cl,0.018603,swiss
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.01911,swiss
+OC(=O)C(CCP(=O)(O)C)N,0.019323,mazzatorta
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396,mazzatorta
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,mazzatorta
+OC(=O)COc1ccc(cc1C)Cl,0.019938,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248,"mazzatorta, swiss"
+CNC(=O)CSP(=S)(OC)OC,0.02181,mazzatorta
+CN1CN(C)CSC1=S,0.022184,swiss
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022531,mazzatorta
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022599,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.022621,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.022751,mazzatorta
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022804,mazzatorta
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,"mazzatorta, swiss"
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,"mazzatorta, swiss"
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025106,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02575,mazzatorta
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813,mazzatorta
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.027032,swiss
+ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.027631,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028228,swiss
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.028362,mazzatorta
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,"mazzatorta, swiss"
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028783,mazzatorta
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,"mazzatorta, swiss"
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.029462,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,"mazzatorta, swiss"
+CN(C(=S)SSC(=S)N(C)C)C,0.030362,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.031381,swiss
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.031707,swiss
+CN1CN(C)CSC1=S,0.03266,swiss
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,mazzatorta
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,mazzatorta
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,mazzatorta
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.033747,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034075,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034283,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034849,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.036345,swiss
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0368,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,mazzatorta
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,mazzatorta
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269,swiss
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,mazzatorta
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.041577,swiss
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042647,swiss
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04267,swiss
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.042799,swiss
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.04421,swiss
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.044321,swiss
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,mazzatorta
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.045196,mazzatorta
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.046364,swiss
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta
+CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta
+CN(C(=S)SSC(=S)N(C)C)C,0.04991,"mazzatorta, swiss"
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.050302,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,"mazzatorta, swiss"
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,"mazzatorta, swiss"
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.051663,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,mazzatorta
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,"mazzatorta, swiss"
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.0525,swiss
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,mazzatorta
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.052839,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,swiss
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.053983,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.054213,mazzatorta
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.054928,swiss
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,"mazzatorta, swiss"
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,mazzatorta
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.055663,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.055901,swiss
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,"mazzatorta, swiss"
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05708,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,"mazzatorta, swiss"
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060498,swiss
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666,swiss
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106,swiss
+CN(C(=S)SSC(=S)N(C)C)C,0.062387,mazzatorta
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.06362,swiss
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,"mazzatorta, swiss"
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065073,swiss
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.065462,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.065598,mazzatorta
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,"mazzatorta, swiss"
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.065975,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.067731,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.068222,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,swiss
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.069059,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.069877,mazzatorta
+CSc1nnc(c(=O)n1N)C(C)(C)C,0.069999,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.071547,mazzatorta
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.071903,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.073052,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.073066,mazzatorta
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,swiss
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,"mazzatorta, swiss"
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.074659,swiss
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.076026,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.077527,mazzatorta
+COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.077689,mazzatorta
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.081968,swiss
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.082724,swiss
+ClCCP(=O)(O)O,0.083048,mazzatorta
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.083323,swiss
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.084301,swiss
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.087784,swiss
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.089069,mazzatorta
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.089696,mazzatorta
+Nc1nc(NC2CC2)nc(n1)N,0.090262,mazzatorta
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,swiss
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1C)Cl,0.094707,swiss
+CCNc1nc(NC(C)C)nc(n1)Cl,0.10942,swiss
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11059,mazzatorta
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,"mazzatorta, swiss"
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11396,mazzatorta
+CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11876,mazzatorta
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,"mazzatorta, swiss"
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.12427,swiss
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545,swiss
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,mazzatorta
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778,swiss
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.1292,swiss
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.1346,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.13488,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618,mazzatorta
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13732,swiss
+Cc1cccc2c1n1cnnc1s2,0.13739,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747,swiss
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801,swiss
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932,mazzatorta
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,mazzatorta
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.14041,swiss
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653,swiss
+c1ccc(cc1)Nc1ccccc1,0.14773,"mazzatorta, swiss"
+c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,swiss
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15043,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.15135,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15253,mazzatorta
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479,swiss
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15528,swiss
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,"mazzatorta, swiss"
+Cc1cccc2c1n1cnnc1s2,0.16382,mazzatorta
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647,mazzatorta
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1686,mazzatorta
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893,swiss
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1693,mazzatorta
+Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,"mazzatorta, swiss"
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17527,swiss
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17608,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,mazzatorta
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17868,swiss
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,"mazzatorta, swiss"
+c1ccc(cc1)Nc1ccccc1,0.18319,mazzatorta
+CN1CN(C)CSC1=S,0.18487,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18535,mazzatorta
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19052,mazzatorta
+COP(=O)(NC(=O)C)SC,0.19108,mazzatorta
+c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,"mazzatorta, swiss"
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20983,swiss
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,mazzatorta
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22202,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.2294,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,"mazzatorta, swiss"
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23779,swiss
+CNC(=O)Oc1ccccc1OC(C)C,0.23896,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799,swiss
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24849,mazzatorta
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,mazzatorta
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.25578,swiss
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,swiss
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.2805,swiss
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,"mazzatorta, swiss"
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.28533,mazzatorta
+Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.28797,swiss
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,"mazzatorta, swiss"
+CNC(=O)Oc1cccc2c1cccc2,0.29818,mazzatorta
+CNC(=O)Oc1cccc2c1cccc2,0.29917,swiss
+CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3035,swiss
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31204,swiss
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.31625,mazzatorta
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32603,swiss
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,"mazzatorta, swiss"
+OC(=O)COc1ccc(cc1Cl)Cl,0.33931,swiss
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3485,mazzatorta
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.35501,mazzatorta
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.36707,swiss
+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36785,swiss
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,"mazzatorta, swiss"
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.36934,mazzatorta
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.38809,"mazzatorta, swiss"
+COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,mazzatorta
+CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446,swiss
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.40234,swiss
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.42325,mazzatorta
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,"mazzatorta, swiss"
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43159,swiss
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286,swiss
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43564,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44322,mazzatorta
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.45341,mazzatorta
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.45531,swiss
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.46707,swiss
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,mazzatorta
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47742,swiss
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,"mazzatorta, swiss"
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.54739,swiss
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.54949,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.56518,swiss
+O=Cc1ccco1,0.62445,"mazzatorta, swiss"
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta
+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,"mazzatorta, swiss"
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss
+ClCCP(=O)(O)O,0.90661,swiss
+Nc1nc(NC2CC2)nc(n1)N,0.93872,swiss
+O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,"mazzatorta, swiss"
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0354,swiss
+ClCCP(=O)(O)O,1.0381,mazzatorta
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,"mazzatorta, swiss"
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta
+Oc1ccccc1c1ccccc1,1.175,swiss
+OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss
+COC(=O)Nc1nc2c([nH]1)cccc2,1.3076,swiss
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465,mazzatorta
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,swiss
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.606,swiss
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta
+OC(=O)CNCP(=O)(O)O,1.7744,"mazzatorta, swiss"
+CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8051,swiss
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,"mazzatorta, swiss"
+CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta
+ClCCP(=O)(O)O,3.0866,mazzatorta
+Oc1ccccc1c1ccccc1,3.1197,swiss
+OC(=O)CNCP(=O)(O)O,3.3122,swiss
+CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta
+OC(=O)CNCP(=O)(O)O,5.5597,swiss
+Oc1ccccc1c1ccccc1,5.8752,"mazzatorta, swiss"
+OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta
+OC(=O)CNCP(=O)(O)O,7.1803,swiss
diff --git a/paper/figure/crossvalidation.pdf b/paper/figure/crossvalidation.pdf
index 19a9913..92ef43d 100644
--- a/paper/figure/crossvalidation.pdf
+++ b/paper/figure/crossvalidation.pdf
diff --git a/paper/figure/dataset-variability.pdf b/paper/figure/dataset-variability.pdf
index 4e2b0ad..3fca96d 100644
--- a/paper/figure/dataset-variability.pdf
+++ b/paper/figure/dataset-variability.pdf
diff --git a/paper/figure/functional-groups.pdf b/paper/figure/functional-groups.pdf
index 65ca730..5fb3cba 100644
--- a/paper/figure/functional-groups.pdf
+++ b/paper/figure/functional-groups.pdf
diff --git a/paper/figure/test-correlation.pdf b/paper/figure/test-correlation.pdf
index 835c927..8363a8b 100644
--- a/paper/figure/test-correlation.pdf
+++ b/paper/figure/test-correlation.pdf
diff --git a/paper/figure/test-prediction.pdf b/paper/figure/test-prediction.pdf
index f02330e..77200bc 100644
--- a/paper/figure/test-prediction.pdf
+++ b/paper/figure/test-prediction.pdf
diff --git a/paper/functional-groups.R b/paper/functional-groups.R
index 47cec0b..47cec0b 100755..100644
--- a/paper/functional-groups.R
+++ b/paper/functional-groups.R
diff --git a/paper/include.rb b/paper/include.rb
index be54de3..080f9fe 100644
--- a/paper/include.rb
+++ b/paper/include.rb
@@ -1,3 +1,5 @@
 require_relative '../../lazar/lib/lazar'
 include OpenTox
 DATA = File.join(File.dirname(__FILE__),"data")
+#$mongo.database.drop
+#$gridfs = $mongo.database.fs
diff --git a/paper/loael.Rmd b/paper/loael.Rmd
index 98c9e81..c34f5f6 100644
--- a/paper/loael.Rmd
+++ b/paper/loael.Rmd
@@ -38,7 +38,10 @@ We are using two datasets, one from [@mazzatorta08] (*Mazzatorta* dataset) and o
 Elena: do you have a reference and the name of the department?
 
 ```{r echo=F}
-t = read.csv("data/test.csv")
+m = read.csv("data/mazzatorta.csv",header=T)
+s = read.csv("data/swiss.csv",header=T)
+t = read.csv("data/test.csv",header=T)
+c = read.csv("data/combined.csv",header=T)
 ```
 
 `r length(unique(t$SMILES))` compounds are common in both datasets and we use them as a test set in our investigation. For this test set we will
@@ -65,13 +68,6 @@ Materials and Methods
 Datasets
 --------
 
-```{r echo=F}
-m = read.csv("data/mazzatorta.csv",header=T)
-s = read.csv("data/swiss.csv",header=T)
-t = read.csv("data/test.csv",header=T)
-c = read.csv("data/combined.csv",header=T)
-```
-
 ### Mazzatorta dataset
 
 The first dataset (*Mazzatorta* dataset for further reference) originates from
@@ -306,7 +302,7 @@ The Mazzatorta dataset has `r length(m$SMILES)` LOAEL values for `r length(level
 The Swiss Federal Office dataset has `r length(s$SMILES)` rat LOAEL values for `r length(levels(s$SMILES))` unique structures, `r s.dupnr` compounds have multiple measurements with a similar variance (average `r round(mean(s.dup$var),2)` log10 units). Variances of both datasets do not show a statistically significant difference with a
 p-value (t-test) of `r round(p,2)`.
 
-![Variability of LOAEL values in both datasets: Each vertical line represents a compound, dots are individual LOAEL values.](figure/dataset-variability.pdf){#fig:intra}
+![Distribution and variability of LOAEL values in both datasets: Each vertical line represents a compound, dots are individual LOAEL values.](figure/dataset-variability.pdf){#fig:intra}
 
 ##### Inter dataset variability
 
@@ -315,7 +311,7 @@ p-value (t-test) of `r round(p,2)`.
 ##### LOAEL correlation between datasets
 
 ```{r echo=F}
-data <- read.csv("data/common-median.csv",header=T)
+data <- read.csv("data/median-correlation.csv",header=T)
 cor <- cor.test(-log(data$mazzatorta),-log(data$swiss))
 median.p <- cor$p.value
 median.r.square <- round(rsquare(-log(data$mazzatorta),-log(data$swiss)),2)
@@ -335,14 +331,7 @@ The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were use
 ![Comparison of experimental with predicted LOAEL values, each vertical line represents a compound, dots are individual measurements (red) or predictions (green).](figure/test-prediction.pdf){#fig:comp}
 
 ```{r echo=F}
-mazzatorta = read.csv("data/mazzatorta-test-predictions.csv",header=T)
-swiss = read.csv("data/swiss-test-predictions.csv",header=T)
 combined = read.csv("data/combined-test-predictions.csv",header=T)
-
-mazzatorta.r_square = round(rsquare(-log(mazzatorta$LOAEL_measured_median),-log(mazzatorta$LOAEL_predicted)),2)
-mazzatorta.rmse = round(rmse(-log(mazzatorta$LOAEL_measured_median),-log(mazzatorta$LOAEL_predicted)),2)
-swiss.r_square = round(rsquare(-log(swiss$LOAEL_measured_median),-log(swiss$LOAEL_predicted)),2)
-swiss.rmse = round(rmse(-log(swiss$LOAEL_measured_median),-log(swiss$LOAEL_predicted)),2)
 combined.r_square = round(rsquare(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2)
 combined.rmse = round(rmse(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2)
 ```
@@ -356,8 +345,6 @@ These results are presented in [@fig:corr] and [@tbl:cv]. Please bear in mind th
 Training data | $r^2$                     | RMSE                    
 --------------|---------------------------|-------------------------
 Experimental | `r median.r.square`      | `r median.rmse`           
-Mazzatorta | `r mazzatorta.r_square`      | `r mazzatorta.rmse` 
-Swiss Federal Office |`r swiss.r_square`  | `r swiss.rmse` 
 Combined             | `r combined.r_square` | `r combined.rmse` 
 
 : Comparison of model predictions with experimental variability. {#tbl:common-pred}
@@ -365,14 +352,7 @@ Combined             | `r combined.r_square` | `r combined.rmse`
 ![Correlation of experimental with predicted LOAEL values (test set)](figure/test-correlation.pdf){#fig:corr}
 
 ```{r echo=F}
-mazzatorta = read.csv("data/mazzatorta-cv.csv",header=T)
-swiss = read.csv("data/swiss-cv.csv",header=T)
 combined = read.csv("data/combined-cv.csv",header=T)
-
-cv.mazzatorta.r_square = round(rsquare(-log(mazzatorta$LOAEL_measured_median),-log(mazzatorta$LOAEL_predicted)),2)
-cv.mazzatorta.rmse = round(rmse(-log(mazzatorta$LOAEL_measured_median),-log(mazzatorta$LOAEL_predicted)),2)
-cv.swiss.r_square = round(rsquare(-log(swiss$LOAEL_measured_median),-log(swiss$LOAEL_predicted)),2)
-cv.swiss.rmse = round(rmse(-log(swiss$LOAEL_measured_median),-log(swiss$LOAEL_predicted)),2)
 cv.combined.r_square = round(rsquare(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2)
 cv.combined.rmse = round(rmse(-log(combined$LOAEL_measured_median),-log(combined$LOAEL_predicted)),2)
 ```
@@ -383,8 +363,6 @@ All correlations are statistically highly significant with a p-value < 2.2e-16.
 
 Training dataset | $r^2$ | RMSE 
 -----------------|-------|------
-Mazzatorta | `r round(cv.mazzatorta.r_square,2)`  | `r round(cv.mazzatorta.rmse,2)` 
-Swiss Federal Office | `r round(cv.swiss.r_square,2)`  | `r round(cv.swiss.rmse,2)` 
 Combined | `r round(cv.combined.r_square,2)`  | `r round(cv.combined.rmse,2)` 
 
 : 10-fold crossvalidation results {#tbl:cv}
diff --git a/paper/loael.md b/paper/loael.md
index 0df226a..a1707ad 100644
--- a/paper/loael.md
+++ b/paper/loael.md
@@ -60,8 +60,6 @@ Materials and Methods
 Datasets
 --------
 
-
-
 ### Mazzatorta dataset
 
 The first dataset (*Mazzatorta* dataset for further reference) originates from
@@ -98,13 +96,13 @@ Two derived datasets were obtained from the original datasets:
 
 The *test* dataset contains data of compounds that occur in both datasets.
 Exact duplications of LOAEL values were removed, because it is very likely that
-they originate from the same study.  The test dataset has 391
+they originate from the same study.  The test dataset has 375
 LOAEL values for 155 unique chemical structures.
 
 The *combined* dataset is the union of the Mazzatorta and the Swiss Federal
 Office dataset and it is used to build predictive models. Exact LOAEL
 duplications were removed, as for the test dataset.  The combined dataset has
-1014 LOAEL values for 671 unique
+998 LOAEL values for 671 unique
 chemical structures.
 
 Algorithms
@@ -280,7 +278,7 @@ The Mazzatorta dataset has 567 LOAEL values for 445 unique structures, 93 compou
 The Swiss Federal Office dataset has 493 rat LOAEL values for 381 unique structures, 91 compounds have multiple measurements with a similar variance (average 0.15 log10 units). Variances of both datasets do not show a statistically significant difference with a
 p-value (t-test) of 0.25.
 
-![Variability of LOAEL values in both datasets: Each vertical line represents a compound, dots are individual LOAEL values.](figure/dataset-variability.pdf){#fig:intra}
+![Distribution and variability of LOAEL values in both datasets: Each vertical line represents a compound, dots are individual LOAEL values.](figure/dataset-variability.pdf){#fig:intra}
 
 ##### Inter dataset variability
 
@@ -292,11 +290,11 @@ p-value (t-test) of 0.25.
 
 [@fig:corr] depicts the correlation between LOAEL values from both datasets. As both datasets contain duplicates we are using medians for the correlation plot and statistics. Please note that the aggregation of duplicated measurements into a single value hides a substantial portion of the real experimental variability.
 Correlation analysis shows a
-significant (p-value < 2.2e-16) correlation between the experimental data in both datasets with r\^2: 0.58, RMSE: 1.3
+significant (p-value < 2.2e-16) correlation between the experimental data in both datasets with r\^2: 0.49, RMSE: 1.41
 
 ### Local QSAR models
 
-In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (391 measurements, 155 compounds).
+In order to compare the perfomance of in silico models with experimental variability we are using compounds that occur in both datasets as a test set (375 measurements, 155 compounds).
 
 The Mazzatorta, the Swiss Federal Office dataset and a combined dataset were used as training data for building `lazar` read across models. Predictions for the test set compounds were made after eliminating all information from the test compound from the corresponding training dataset. [@fig:comp] summarizes the results:
 
@@ -312,10 +310,8 @@ These results are presented in [@fig:corr] and [@tbl:cv]. Please bear in mind th
 
 Training data | $r^2$                     | RMSE                    
 --------------|---------------------------|-------------------------
-Experimental | 0.58      | 1.3           
-Mazzatorta | 0.38      | 1.49 
-Swiss Federal Office |0.38  | 1.47 
-Combined             | 0.38 | 1.47 
+Experimental | 0.49      | 1.41           
+Combined             | 0.34 | 1.51 
 
 : Comparison of model predictions with experimental variability. {#tbl:common-pred}
 
@@ -329,9 +325,7 @@ All correlations are statistically highly significant with a p-value < 2.2e-16.
 
 Training dataset | $r^2$ | RMSE 
 -----------------|-------|------
-Mazzatorta | 0.38  | 2.01 
-Swiss Federal Office | 0.3  | 1.67 
-Combined | 0.38  | 1.81 
+Combined | 0.32  | 1.96 
 
 : 10-fold crossvalidation results {#tbl:cv}
 
diff --git a/paper/loael.pdf b/paper/loael.pdf
index 7560456..5867b20 100644
--- a/paper/loael.pdf
+++ b/paper/loael.pdf
diff --git a/paper/test-correlation-plot.R b/paper/test-correlation-plot.R
index 0626bd4..b8cbb76 100644
--- a/paper/test-correlation-plot.R
+++ b/paper/test-correlation-plot.R
@@ -5,17 +5,11 @@ library(gridExtra)
 experimental <- read.csv("data/median-correlation.csv",header=T)
 p1 = qplot(-log10(mazzatorta),-log10(swiss),data=experimental,xlab="-log10(LOAEL Mazzatorta median)",ylab="-log10(LOAEL Swiss Federal Office median)",main="Experimental data") + geom_point() + geom_abline(intercept=0.0) + xlim(-1,4) + ylim(-1,4)
 
-mazzatorta = read.csv("data/mazzatorta-test-predictions.csv",header=T)
-swiss = read.csv("data/swiss-test-predictions.csv",header=T)
 combined = read.csv("data/combined-test-predictions.csv",header=T)
 
-p2 = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=mazzatorta,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Mazzatorta") + geom_point() + geom_abline(intercept=0.0) + xlim(-1,4) + ylim(-1,4)
-
-p3 = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=swiss,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Swiss Federal Office") + geom_point() + geom_abline(intercept=0.0)  + xlim(-1,4) + ylim(-1,4)
-
-p4 = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=combined,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Combined") + geom_point() + geom_abline(intercept=0.0)  + xlim(-1,4) + ylim(-1,4)
+p2 = qplot(-log10(LOAEL_predicted),-log10(LOAEL_measured_median),data=combined,xlab="-log10(LOAEL predicted)",ylab="-log10(LOAEL measured median)",main="Combined") + geom_point() + geom_abline(intercept=0.0)  + xlim(-1,4) + ylim(-1,4)
 
 pdf('figure/test-correlation.pdf')
-grid.arrange(p1,p2,p3,p4,ncol=2)
+grid.arrange(p1,p2,ncol=1)
 dev.off()
 
diff --git a/paper/test-prediction-plot.R b/paper/test-prediction-plot.R
index c43737f..d1d6acb 100644
--- a/paper/test-prediction-plot.R
+++ b/paper/test-prediction-plot.R
@@ -1,9 +1,5 @@
 library(ggplot2)
-library(grid)
-library(gridExtra)
 
-mazzatorta = read.csv("data/mazzatorta-test-predictions.csv",header=T)
-swiss = read.csv("data/swiss-test-predictions.csv",header=T)
 combined = read.csv("data/combined-test-predictions.csv",header=T)
 test <- read.csv("data/test.csv",header=T)
 n = c("SMILES","LOAEL","Source")
@@ -11,21 +7,14 @@ n = c("SMILES","LOAEL","Source")
 data = data.frame(factor(test$SMILES),test$LOAEL,factor(test$Dataset))
 names(data) = n
 data$Type = "experimental"
-maz = data.frame(factor(mazzatorta$SMILES),mazzatorta$LOAEL_predicted,factor(mazzatorta$Dataset))
-names(maz) = n
-maz$Type = "predicted"
-data = rbind(data,maz)
-swi = data.frame(factor(swiss$SMILES),swiss$LOAEL_predicted,factor(swiss$Dataset))
-names(swi) = n
-swi$Type = "predicted"
-data = rbind(data,swi)
 comb = data.frame(factor(combined$SMILES),combined$LOAEL_predicted,factor(combined$Dataset))
 names(comb) = n
 comb$Type = "predicted"
 data = rbind(data,comb)
 data$LOAEL = -log(data$LOAEL)
 data$SMILES <- reorder(data$SMILES,data$LOAEL)
-img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),shape=Source,color=Type))
+#img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),shape=Source,color=Type))
+img <- ggplot(data, aes(SMILES,LOAEL,ymin = min(LOAEL), ymax=max(LOAEL),color=Type))
 img <- img + ylab('-log(LOAEL mg/kg_bw/day)') + xlab('Compound') + theme(axis.text.x = element_blank())
 img <- img + geom_point()
 
diff --git a/paper/test-validation.rb b/paper/test-validation.rb
index b748a8d..5edd6e6 100644
--- a/paper/test-validation.rb
+++ b/paper/test-validation.rb
@@ -1,10 +1,12 @@
 require_relative "include.rb"
 
-test = Dataset.from_csv_file(File.join(DATA,"common-test.csv"))
+test = Dataset.from_csv_file(File.join(DATA,"test.csv"))
 
 file = File.join(DATA,ARGV[0])
 dataset = Dataset.from_csv_file file
-model = Model::LazarRegression.create dataset
+model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression")
+#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression")
+#model = Model::LazarRegression.create(dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average")
 validation = RegressionValidation.create model, dataset, test
 csv_file = file.sub(".csv","-test-predictions.csv")
 id_file = file.sub(".csv","-test-predictions.id")
diff --git a/paper/unique-smiles.rb b/paper/unique-smiles.rb
index d316c3f..d35ce90 100644
--- a/paper/unique-smiles.rb
+++ b/paper/unique-smiles.rb
@@ -6,7 +6,8 @@ outname = File.join(File.dirname(ARGV[0]),"#{ARGV[1]}.csv")
 data = []
 input.compounds.each_with_index do |cid,i|
   c = Compound.find cid
-  v = input.data_entries[i].first
+  # round to 5 significant digits in order to detect duplicates 
+  v = input.data_entries[i].first.signif(5)
   data << [c.smiles,v,ARGV[1]]
 end