From de4ab84e79ba142b3fc92566c98751a1b90d0a3b Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Mon, 29 Feb 2016 16:48:28 +0100 Subject: validation fixed, more regression models --- paper/Makefile | 42 +- paper/crossvalidation-plots.R | 17 +- paper/crossvalidation.rb | 4 +- paper/data/LOAEL_mg_corrected_smiles_mmol.json | 3 +- paper/data/combined-cv.csv | 1532 +++++++----------- paper/data/combined-cv.id | 2 +- paper/data/combined-test-predictions.csv | 297 ++-- paper/data/combined-test-predictions.id | 2 +- paper/data/combined.csv | 2012 ++++++++++++------------ paper/data/common-median.csv | 121 -- paper/data/mazzatorta-cv.csv | 519 ------ paper/data/mazzatorta-cv.id | 1 - paper/data/mazzatorta-test-predictions.csv | 149 -- paper/data/mazzatorta-test-predictions.id | 1 - paper/data/mazzatorta.csv | 1134 ++++++------- paper/data/mazzatorta.json | 3 +- paper/data/median-correlation.csv | 226 ++- paper/data/median-correlation.json | 5 - paper/data/swiss-cv.csv | 447 ------ paper/data/swiss-cv.id | 1 - paper/data/swiss-test-predictions.csv | 150 -- paper/data/swiss-test-predictions.id | 1 - paper/data/swiss.csv | 986 ++++++------ paper/data/test.csv | 766 +++++---- paper/figure/crossvalidation.pdf | Bin 24785 -> 13218 bytes paper/figure/dataset-variability.pdf | Bin 10359 -> 10357 bytes paper/figure/functional-groups.pdf | Bin 6389 -> 6389 bytes paper/figure/test-correlation.pdf | Bin 10885 -> 7571 bytes paper/figure/test-prediction.pdf | Bin 27063 -> 10875 bytes paper/functional-groups.R | 0 paper/include.rb | 2 + paper/loael.Rmd | 34 +- paper/loael.md | 22 +- paper/loael.pdf | Bin 791167 -> 760062 bytes paper/test-correlation-plot.R | 10 +- paper/test-prediction-plot.R | 15 +- paper/test-validation.rb | 6 +- paper/unique-smiles.rb | 3 +- 38 files changed, 3353 insertions(+), 5160 deletions(-) delete mode 100644 paper/data/common-median.csv delete mode 100644 paper/data/mazzatorta-cv.csv delete mode 100644 paper/data/mazzatorta-cv.id delete mode 100644 paper/data/mazzatorta-test-predictions.csv delete mode 100644 paper/data/mazzatorta-test-predictions.id delete mode 100644 paper/data/median-correlation.json delete mode 100644 paper/data/swiss-cv.csv delete mode 100644 paper/data/swiss-cv.id delete mode 100644 paper/data/swiss-test-predictions.csv delete mode 100644 paper/data/swiss-test-predictions.id mode change 100755 => 100644 paper/functional-groups.R 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 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,0.027041195785532685,1 -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.004173898399328111,0.12718506389486406,1 -Clc1cccc(n1)C(Cl)(Cl)Cl,0.00433075312836283,0.31356490536288883,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.004511229623452476,0.034342832130992346,1 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,0.0018870676558296706,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,0.01194888189741255,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.004898276703964497,0.012215934999635499,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,0.013579132085509897,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,0.008370828170108842,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,0.028969815332537945,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971041792562443,0.008927560449046905,1 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.005005200069191886,0.0031029291827278202,1 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.005193343612552968,0.02498552169568395,1 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,0.0019642241382633774,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,0.011073447351926287,1 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,0.007139222358353881,1 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.005493362006308507,0.016722640185006663,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,0.1536898021522977,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352,0.1562686252062576,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,0.008370828170108842,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.005672488506643871,0.05202092805434199,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985,0.05029432604141614,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,0.05060086507650378,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,0.03675874806038504,1 -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.006342219438128827,0.2672054856199581,1 -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.006347661308292605,0.017422784587449506,1 -COP(=O)(SC)N,0.006377136181192296,0.33442367385922134,1 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.006399377704543392,0.03380755287596103,1 -CCP(=S)(Sc1ccccc1)OCC,0.006414179135682054,0.005075504695397763,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,0.011073447351926287,1 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481385934503825,0.07218409438237827,1 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,0.06339245177977164,1 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,0.05472978349709951,1 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234,0.01923940928152079,1 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.006921775895097049,0.036341284639957824,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,0.0034018170593390737,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,0.05368556487660718,1 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.007095942829084915,0.00964124005965057,1 -Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176254993963305,0.35851467476737114,1 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564,0.00036386924695734017,1 -S=C1NCCN1,0.00724367142941326,0.1028640018189016,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936,0.09848470718294207,1 -Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074288460468996,0.27349694800258606,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,0.05192051124148076,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.007657523838454347,0.015872285245794083,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,0.0135847101618635,1 -Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943029289634557,0.01679270358592001,1 -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.008056334643428573,0.00038395497183535377,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,0.023715894144774607,1 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.00817493363915869,0.060687914488021834,1 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,0.020367652110695248,1 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.00821343424858256,0.043234794638137425,1 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.008246440044818412,0.05297844739133817,1 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008385443694386083,0.04319062832350276,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775,0.023715894144774607,1 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.008583378006954733,0.017244476111998752,1 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.008805487227420639,0.102957030662423,1 -CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.00904300899921393,0.11151045292283462,0.4074074074074074 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.00913621053742932,0.051596683516273174,1 -CCCN(C(=O)SCc1ccccc1)CCC,0.009149216533940492,0.07936016289079004,1 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,0.3058322031788613,1 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,0.023420014304830983,1 -CON(C(=O)Nc1ccc(cc1)Cl)C,0.00931754394759366,0.04327784599272855,1 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202,0.10602678152830673,1 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.009498211030948741,0.01628204746038644,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.009625729959721526,0.03360318733595453,1 -COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,0.030641286118982685,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,0.009826009376979397,1 -N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.009892243396986886,0.06554310510256599,1 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.009906758425540224,0.01953854834171629,1 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.009909494556264633,0.06380780596868028,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,0.017223073095094944,1 -c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,0.07816579105343396,1 -OCC(CCl)O,0.009951195933270719,8.18897175780498,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,0.04188056937044515,1 -CCCSP(=O)(SCCC)OCC,0.010068539755671456,0.007260057210269471,1 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010111728942243584,0.10365462498638998,1 -COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,0.024813902049782052,1 -COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,0.024813902049782052,1 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017,0.12913282716460453,1 -CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010655682947629983,0.21208880713068504,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,0.027254476379320505,1 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,0.04161641779803941,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010985502766340648,0.05759405368015889,1 -CCCSP(=O)(SCCC)OCC,0.011141416681473747,0.0060229627834060846,1 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.011264301100355506,0.012923335664014797,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233,0.08349876089402122,1 -CNC(=O)CSP(=S)(OC)OC,0.011450010084732691,0.012794716153570413,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,0.15137022050268478,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,0.143812768795011,1 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012016729209736626,0.018791316556032868,1 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905,0.00036386924695734017,1 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012287924553322883,0.054451504972635976,1 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197,0.06894214569190218,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,0.05298278025145332,1 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268036889326992,0.027097912477256368,1 -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,0.012734890360905185,0.019305450727286316,1 -CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.01286229964885329,0.004182757927211324,1 -COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.01298475189092086,0.7046634001865686,1 -CN1CCC(CC1)C1CCN(CC1)C,0.012988179839533329,0.07921931623605762,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.013290157156772887,0.03653238913423377,1 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,0.05900731758603697,1 -COP(=O)(NC(=O)C)SC,0.013648831720059621,0.01603420284847195,1 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.013691057325028715,0.08721751069244073,1 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701160159437661,0.03738986432484401,1 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712205220154254,0.045144130422190586,1 -NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.013920121360835688,0.9171968702966398,1 -CCN(C(=O)SCC)C1CCCCC1,0.013930451940080113,0.0635433548789227,1 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0139433514779606,0.06747705209462423,1 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409010160197152,0.06064324783216236,1 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.014105593115928905,0.10857811869982233,1 -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,0.014249578440471417,0.10151914399441331,1 -CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,0.04331377020795739,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397200032537671,0.15891148422161222,1 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,0.12913282716460453,1 -N#Cc1c(Cl)cccc1Cl,0.014533918736325764,0.08170904638795044,1 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,0.0008687145669203877,1 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014686613132547533,0.06701642332516593,1 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958135679074535,0.043118381206081816,1 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.014960133059978587,0.03591110528319521,1 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.07089396189028405,1 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081279803436631,0.08223009030815089,1 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124216704213374,0.04198917544443029,1 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.015162725459871818,0.03914579999970951,1 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292167409562457,0.046420554340929926,1 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015302732709143212,0.07596715525228381,1 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.015577821917247702,0.20819551253516297,1 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.015794866515636753,0.10910993361405372,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,0.033295448823770106,1 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,0.09987678658093127,1 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016105987222784814,0.14199505491303127,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,0.013579132085509897,1 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,0.0507760144199629,1 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01707930849394068,0.00028693011525711496,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,0.013006855002501155,1 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416989653705,0.048587566189001355,1 -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,0.16793286430045296,1 -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,0.25122749958492463,1 -COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129419544573026,0.2688602203826675,1 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.018195270551846183,0.04116692662855389,1 -N#Cc1c(Cl)cccc1Cl,0.0186034162597095,0.09362570930859937,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,0.14587700628362912,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,0.011024013658939326,1 -CN1CCC(CC1)C1CCN(CC1)C,0.019100264469901956,0.07921931623605762,1 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,0.030626742070780578,1 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,0.04165007467236668,1 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469491695902355,0.021113366139126708,1 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.019664101798126703,0.07762178550268999,1 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,0.05960631504385691,1 -OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,0.06346773142597349,1 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020133908207418557,0.08721751069244073,1 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,0.15366918020134765,1 -CCP(=S)(Sc1ccccc1)OCC,0.020298035239500172,0.007022624901791193,1 -ClC=C,0.020800592400871575,0.04595842510750215,0.14285714285714285 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.021168377697732887,0.10910993361405372,1 -Clc1cccc(c1)c1ccccc1,0.021202965065040626,0.13009825979015374,1 -CN1CN(C)CSC1=S,0.022184384932566064,0.05143501540726455,1 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,0.033050819536401606,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,0.14263910849947523,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,0.04097134152841404,1 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.022800155556897562,0.12539808663217103,1 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,0.027408561103509445,1 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,0.14507030195358356,1 -CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.02340650588512378,0.9676223412028344,1 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.023460058312320942,0.4421518817692824,1 -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557308728421166,0.08799294295544582,1 -CCNc1nc(NCC)nc(n1)Cl,0.024794616275543167,0.023199124921492648,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.02487724874434851,0.02121434089596425,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.04429754960600537,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,0.14478308433451992,1 -OC(=O)C(Oc1ccc(cc1C)Cl)C,0.02562363979237584,0.021707289602534444,1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625059257949535,0.06836698901333005,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,0.10030552885026119,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,0.13729423490475642,1 -CCNc1nc(NCC)nc(n1)Cl,0.026282293252075754,0.024182292204448317,1 -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026531991066147967,0.07402452017139158,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026675554368592185,0.02013792188022764,1 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.02679478797527864,0.046797017478298335,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,0.10298053181047498,1 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026942980220700186,0.07895997963188385,1 -CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027053999376946393,0.558940736971508,1 -CSCC(=NOC(=O)NC)C(C)(C)C,0.027483045022449526,0.02814269771044187,1 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.027599589461626675,0.01939274876574121,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,0.016213422691065498,1 -CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.02764719470135984,0.0817358759734112,1 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758250773633555,0.14450417327731357,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.02778703580061686,0.019431401179377007,1 -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167056356499628,0.01657291399146401,1 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.02821118623185781,0.06462052763667345,1 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.02821118623185781,0.10857811869982233,1 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,0.07944134555128374,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,0.055364745981801994,1 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.02848365588181601,0.05869546609799135,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,0.012656906925039336,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572,0.015746986073988292,1 -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,0.028877084613265123,0.0022907490117021535,0.20238095238095238 -N#Cc1cc(Br)c(c(c1)Br)O,0.028889958940868102,0.036947076319497126,1 -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,0.13407963594673467,1 -C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164453292198207,0.015479254307699006,1 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.02921233570136655,0.07619243803311933,1 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,0.05714513450842352,1 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029465850912223458,0.05807349906709352,1 -Nc1n[nH]cn1,0.029733601205328832,0.042049662082769036,0.2727272727272727 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,0.7349282276874579,1 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.030226952270055448,0.14853625939827544,1 -CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063,0.052029910797683425,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.030365547751564796,0.04860032343819596,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.03036860603978392,0.04120360138919732,1 -COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507347552487064,0.5473869319708509,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.03073999756536866,0.0168735264811073,1 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,0.026593616679335002,1 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614325062739264,0.24608427091801371,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,0.03561255473876881,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.03185425122707191,0.04655895302624533,1 -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.03201059303080734,0.07026663535161724,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.03210675757919814,0.09640323913286399,1 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032154821211279785,0.07351158254926493,1 -CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.03224060518839999,0.11241236083791278,0.10810810810810811 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.03228091610123117,0.028342965522937247,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.0326520524201809,0.42156125408141487,1 -CN1CN(C)CSC1=S,0.03266034652463028,0.05143501540726455,1 -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,0.03269690443692089,0.12862257019212,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.03315774835702259,0.017722336281145168,1 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,0.18996129431743372,1 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,0.04900048298881555,1 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,0.04693645636437956,1 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,0.16793514728653292,1 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.03385342347822937,0.10857811869982233,1 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.03385434330908588,0.03999277860738707,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,0.08410265973865252,1 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.03408246361134649,0.06779996390642057,1 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.03408246361134649,0.056616345813375844,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,0.07913702747112562,1 -ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034377949341570596,0.32963878644864847,0.42857142857142855 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764112883573416,0.06034262025387581,1 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034818667907167616,0.030963599852862136,1 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,0.23922425558098437,1 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.03566479582586673,0.0028959670740657155,1 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.03578732146400678,0.05428588647784607,1 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,0.0681906147697324,1 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.03679735812631385,0.04692561833297489,1 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,0.047490155350518225,1 -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.0369041241749624,0.14271941307426342,1 -CC(Cc1ccccc1)N,0.036980547196719206,0.1383071475607304,1 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.03744148066760202,0.06917897069352194,1 -CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.0375078950368263,0.14694818194557713,1 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546481605565646,0.2687854579582351,1 -CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.03773457509937652,0.003947387860828739,1 -Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.03787805062535496,0.15771531798304803,1 -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.03816748004747272,0.12937755361522535,1 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,0.017916585548049518,1 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.025608931320986156,1 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.03914162418169542,0.10092531552039558,1 -CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039841737145637234,0.009533681952914956,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03990998658130422,0.09428444360947194,1 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.039947970982482275,0.06756139796521358,1 -CNC(=S)S,0.04011276528748593,0.055889921503454794,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.04042042788372036,0.14423663839522555,1 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.04049199977868229,0.013123381063449912,1 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.04095937862019833,0.0520426556409229,1 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.03101114141686048,1 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041042640567373466,0.005254440579764089,1 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,0.10474606679531039,1 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,0.02137860199550009,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,0.017607383250018305,1 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.04200781934177246,0.08272377649064482,1 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.04250965492362519,0.060687914488021834,1 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,0.04484975320989537,1 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,0.03101114141686048,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,0.08305408428735889,1 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.042917075351131324,0.11500417228402214,1 -ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.04297243667696324,0.32963878644864847,0.42857142857142855 -S=C1NCCCN1,0.04303491887745652,0.013843826474382414,1 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.043148047046675374,0.05035795195547215,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.04326105065224025,0.008362846917186934,1 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,0.12785635803715648,1 -Nc1ncn[nH]1,0.04460040180799325,0.042049662082769036,0.2727272727272727 -[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.04460661819584039,0.03222668255774988,1 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,0.11984363339466098,1 -CCSC(=O)N1CCCCCC1,0.04487396262663614,0.0674393124471613,1 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,0.01978012974291905,1 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,0.12814432090874833,1 -ClCC=CCl,0.045958425107502164,0.020800592400871572,0.14285714285714285 -CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003238627999404,0.13549038572812314,1 -Nc1ccc(cc1)Cl,0.047032433723070206,0.18361498193404419,1 -CCCN(C(=O)SCC)CCC,0.047538995974292175,0.03231666295357693,1 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.04762340359884257,0.08721751069244073,1 -CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,0.03890835518730275,1 -S=C1NCCCN1,0.04819910832192538,0.013843826474382414,1 -CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,0.04331377020795739,1 -Cc1cccc(c1O)C,0.04911414454620167,0.25122554015626974,1 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813316199071624,0.07230599259525354,1 -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,0.04982487508940451,0.1722962430290261,1 -CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,0.03027061366730548,1 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050108966959550236,0.19492200103766277,1 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,0.10208585777687137,1 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,0.02261325719862112,1 -CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.05056765552287047,0.11190017893703338,1 -C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.05079984353648191,0.053941765550951655,0.11764705882352941 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,0.03602454025477674,1 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,0.03602454025477674,1 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,0.054611602947941554,1 -CNC(=O)Oc1cc(C)c(c(c1)C)C,0.05174850433885335,0.0778264984093653,1 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,0.07395889559292834,1 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976062085632144,0.06722824407685239,1 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,0.03602454025477674,1 -O=N(=O)c1ccc(c(c1)N)C,0.05257947683683445,0.22402691528565083,1 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,0.09049118545197148,1 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326004956767166,0.03794754117008268,1 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352320292409515,0.0645264280345271,1 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436074592710235,0.05644161644026265,1 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,0.019176634380673414,1 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05375006811431045,0.30362184184365276,1 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,0.15407527700390677,1 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055204779037407746,0.186848969258529,1 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,0.20461649895602257,1 -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,0.028872253041882734,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,0.026489557558876053,1 -CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.05583516191627437,0.10425225781099558,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,0.24111855236121182,1 -COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.05611797964648073,0.21978363812693485,1 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.05632150550177753,0.0126188830300113,1 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056422615793681234,0.047374255673794156,1 -CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056495719658295813,0.06685758904726949,1 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056582904287311254,0.07321730385685384,1 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,0.08823825917757558,1 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,0.07955524614517077,1 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,0.06413029578988182,1 -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.057470413386035736,0.8644625103771973,1 -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058364575374860554,0.0733243982471679,1 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.05846135558242613,0.047500388629521745,1 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.05932124091140686,0.07528051740350367,1 -Nc1n[nH]cn1,0.059467202410657664,0.042049662082769036,0.2727272727272727 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.01695755720477578,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,0.028551020286732454,1 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,0.09289647796203974,1 -CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975,0.013701160159437665,0.11538461538461539 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,0.09289647796203974,1 -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,0.06134969850332702,0.18835039966107628,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0616311129759049,0.06290623779987833,1 -CNC(=O)ON=C(SC)C,0.061648442359631114,0.020019468411940664,1 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.06174515112035177,0.04547266109787749,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,0.06886154953419707,1 -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062140866929396014,0.23793955635016453,1 -CCNc1nc(SC)nc(n1)NC(C)(C)C,0.06214876624755196,0.03210078098954097,1 -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.06245761469536169,0.12314474995874793,1 -Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.06269313377509025,0.029112705155716952,0.10416666666666667 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,0.052741117655533944,1 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.06332505687516009,0.15319090542803218,1 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.06336648858092589,0.2009430958791048,1 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,0.007268854919151466,1 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,0.05152334138082678,1 -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.06396281173215432,0.19918021134354338,1 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,0.6484736290157593,1 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,0.06532519308478073,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.06453419527613821,0.17678677136859147,1 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,0.05921475394254172,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.06493710428214157,0.015942173623299506,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,0.05286631638058653,1 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,0.04247781166837751,1 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,0.09306700536140901,1 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,0.0852179108472748,1 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.0664943030028045,0.0767295442612898,1 -CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,0.013701160159437665,0.11538461538461539 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,0.13345614868935765,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,0.05286631638058653,1 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,0.11750268224676094,1 -CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.06981686853252955,0.10822472760447657,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,0.25518897842008476,1 -CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,0.013701160159437665,0.11538461538461539 -CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.07046793589427701,0.35915435645836064,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,0.02658541539960583,1 -COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.07172655770478076,0.20222775129603407,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,0.06217697904984631,1 -CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.07234386441112595,0.37000179744555806,1 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.07272797449373557,0.31053460388440923,1 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,0.03935031057771622,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,0.07390850442771738,1 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,0.05990809332390995,1 -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,0.16009035449920442,1 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,0.16636976770957124,1 -CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.07537743365466734,0.3352032975296077,1 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.07583481070072216,0.055676398132991405,1 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.07591497971688389,0.09032237501386235,1 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,0.06594162430630518,1 -CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034,0.12181893049236775,1 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859017665904088,0.02837256498884179,1 -CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.08001387248515598,0.4789486600597755,1 -NC(=N)NCCCCCCCCNC(=N)N,0.08102032708037427,0.2959746109899016,1 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,0.21672697643629135,1 -Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.08212099927021806,0.017595171727997856,1 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,0.0611989580609177,1 -ClCCP(=O)(O)O,0.08304843107672291,2.424380344082731,1 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.0832475217878744,0.15841056524633793,1 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,0.011938651697814882,1 -CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08392957349588569,0.17738314568013785,1 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,0.21959456105712238,1 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.06216876566048836,1 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.08603044408485085,0.08133431394836685,1 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603044408485085,0.029262026512538307,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.08701831648543702,0.10401259406145555,1 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.08766124641710438,0.1664019969917766,1 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,0.02087282021134488,1 -CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.08894826507859208,1.3357335474250853,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.08947770521301585,0.09458038139224523,1 -COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959030532555236,0.15753779629122847,1 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,0.06602590336420336,1 -Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,0.10982169517930987,1 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.09027148189044054,0.042908725101945995,1 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.09163218547527233,0.11110252941847366,1 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,0.11334998639980184,1 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,0.04994324105131357,1 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.09210345974638111,0.0127703526163709,1 -NC(=O)c1c(Cl)cccc1Cl,0.09261856560930491,0.11495532711221508,1 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.09281779032399287,0.1584749483368686,1 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.09303171987631087,0.10818304574151816,1 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,0.23311870284543604,1 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.09362507489225783,0.0431096794497545,1 -OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,0.0596687595644816,1 -Cc1nnc(c(=O)n1N)c1ccccc1,0.09643315995145703,0.16643101472065308,1 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.0973945952590747,0.11879102876531308,1 -Nc1ccc(cc1)Cl,0.09798423692306293,0.18636555783036246,1 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.09868947363194906,0.09346150569723749,1 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.09950572862076837,0.5022089453626634,1 -NC(=N)NCCCCCCCCCCCCOC(=O)C,0.10160268068512719,0.3976348891342203,1 -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,0.10172294366080416,0.3945818999004983,1 -COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.1034404543369562,0.17566048716063784,1 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.10391366164191661,0.048327010230331986,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.10393824312956665,0.1243653010335676,1 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573252781458294,0.07439706043879453,1 -[O-][N+](=O)c1cnc(n1C)C,0.10628650675790867,0.19401311372646204,1 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.10642121227099519,0.21225805280325383,1 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10827828411229923,0.06648436472564069,1 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10827828411229923,0.061062681077149544,1 -S=C1NCCNC(=S)S[Mn+2]S1,0.10855557507359069,0.017281371487307694,1 -ClCC(=O)N(c1ccccc1)C(C)C,0.10865048725491992,0.09496861063144992,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,0.043173870512644,1 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,0.04678204170857044,1 -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,0.037382248593410286,1 -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,0.03983577416044405,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,0.0793295655760358,1 -Oc1ccc(c(c1)C)C,0.1145996706078039,0.11410846546983064,1 -N#Cc1c(N)nc(nc1N)NC1CC1,0.11566455596376966,0.06515502205741146,1 -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,0.115769562707734,0.1353589335978793,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,0.043902127532966045,1 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.11727460798675288,0.49714109722368416,1 -CNC(=O)O/N=C(\SC)/C,0.11836501403389492,0.027383715681877,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.1185590456888386,0.09933213815884388,1 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.1185642260256668,0.3465603274803372,1 -CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.11857948837239812,0.15289185096526228,1 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.1193036069506878,0.06759688882241817,1 -COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937399144446861,0.1639515356772961,1 -CCCCc1c(=O)nc([nH]c1C)NCC,0.1194525860672606,0.13288110687759513,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,0.01578324760281871,1 -CNC(=O)ON=C(SC)C,0.12329688471926223,0.024637179457617557,1 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,0.022377478984048814,1 -c1coc(c1)c1nc2c([nH]1)cccc2,0.12486833177320307,0.06283286902314578,1 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.1252316956521325,0.17628948629366487,1 -CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.1253592168358431,0.11980652421596152,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,0.042874763652812176,1 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,0.22358836955729258,1 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712,0.042877873409045086,1 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,0.05872275009746561,1 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992280391195832,0.21225805280325383,1 -[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13016764551401042,0.0664943030028045,0.10344827586206896 -CCCN(C(=O)SCC)CCC,0.13205276659525605,0.025649453338359905,1 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,0.020586813499091246,1 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13506940531624406,0.09513382772182304,1 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,0.8946497962290012,1 -O=C(Nc1cnns1)Nc1ccccc1,0.13620822278144273,0.08999508813305773,1 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.1372145060102149,0.2884147588603236,1 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,0.36134549162412616,1 -Cc1cccc2c1n1cnnc1s2,0.1373938645607217,0.4649462320529616,1 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818,0.08194730919474813,1 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,0.02334539398625156,1 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,0.07115407630403497,1 -CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13990757146198934,0.2090948708768445,0.5862068965517241 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,0.04327585927626025,1 -CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,0.09113750740767616,1 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136381415796706,0.2135515487520386,1 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.1413788142745837,0.10756688196876787,1 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14421924681891674,0.26729546067178,1 -ClC(=C)Cl,0.14441434207714035,0.010177007878307786,0.1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.1452393166315865,0.04660628941940032,1 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,0.4056883000934699,1 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.1461167287581588,0.2239202257852629,1 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,0.05205345386490815,1 -CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14692519722320194,0.2857188922342546,1 -c1ccc(cc1)Nc1ccccc1,0.14773454395291782,0.20378273649665343,1 -COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816176662421726,0.7514525775875477,1 -c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,0.04999034581341369,1 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,0.48891072826169246,1 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033,0.07089396189028405,1 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15174119992085178,0.24009429524650522,1 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15245767876475944,0.07528095892566167,1 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,0.22465071517314014,1 -CCNC(=O)NC(=O)C(=NOC)C#N,0.15289185096526225,0.13464708317401125,1 -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327033840680634,0.08718428281810346,1 -COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15431812608561873,0.18865576740539436,1 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282,0.23311870284543604,1 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006,0.019604411057235267,1 -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.15549919159080278,0.014323208545850756,1 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925188118618,0.19454416629038565,1 -CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.1603572605822803,0.18455943460404955,1 -CC(OC(=O)Nc1ccccc1)C,0.16181616210899355,0.4576296267631658,1 -Cc1cccc2c1n1cnnc1s2,0.16381576159162972,0.4344528846227351,1 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593276232681306,0.06064270880188062,1 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,0.41085861196208356,1 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1687700797289615,0.04724600485885422,1 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,0.0828914722158967,1 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,0.07890908052701984,1 -Cc1ccc(c2c1cccc2)C,0.1728291127183792,0.12707622740780478,1 -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,0.024541035827570765,1 -COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.1734054330003024,0.32766976057445574,1 -CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1751969016077557,0.15654611790372291,0.4 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997,0.25559916952159206,1 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.17563456769307506,0.2542481616501888,1 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563456769307506,0.26463567647786024,1 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,0.08322210554037121,1 -CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.1767583631976715,0.777859424387322,1 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,0.15669364902191532,1 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,0.05298126176351619,1 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901230859828976,0.02537036919235666,1 -COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17965983350851364,0.11870027623897902,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,0.014790752702768572,1 -CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18091653347462547,0.6560215843907876,1 -c1ccc(cc1)Nc1ccccc1,0.1831908345016181,0.2623047551120752,1 -CN1CN(C)CSC1=S,0.18486987933542975,0.02964017440587401,1 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,0.0688130158812099,1 -O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.1866762157041476,0.11487634907046192,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,0.13616466229510565,1 -COP(=O)(NC(=O)C)SC,0.1910836440808347,0.01603420284847195,1 -N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244308898713228,0.4221312557184933,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.19351406453661255,0.057013512580576416,1 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.19484459853450517,0.16294718993200522,1 -OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19506513302817866,0.17519690160775567,0.4 -OC(=O)C(Cl)(Cl)C,0.1970361896096669,0.42676977936996974,0.125 -O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.19816672003956992,0.503640251987437,0.16666666666666666 -c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,0.07124290059304189,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.20057118462494436,0.08323848349319968,1 -Nc1ccc(c(c1)N)O,0.2013846888993215,0.8190054209287416,1 -C=Cc1ccccc1,0.20163396483810905,0.4669300291718144,1 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2021971466240455,0.050901264305063164,1 -O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20422574060250331,0.3857400812695065,1 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427010160523304,0.19465114260586,1 -ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20493941143914957,0.017923200540319623,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,0.13665038085545952,1 -ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058487877925733,0.17555052706620422,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.2189994026791292,0.002847075141623806,1 -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902317939829427,0.7987528952107646,1 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.21976935578028234,0.07219258757735694,1 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.2198425631222415,0.057817340618821475,1 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199225860138957,0.0986751773034067,1 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22374845318219344,0.2272789169439581,1 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22461542255370148,0.5127318005761181,1 -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.2255879747532767,0.06819037903102541,1 -CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716,0.05128012589016116,1 -CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.23093421710838027,0.09605024222468138,1 -CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23278744254805916,0.31163505026311,1 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.23425888009292972,0.15238507364192602,1 -Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.2389478027971563,0.253664493846163,1 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.2389478027971563,0.25672688702175106,0.18181818181818182 -CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,0.0540412050930721,1 -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,0.2948426093660432,0.25 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,0.07857893254252615,1 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.24800936112986982,0.171834951313278,1 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,0.3714104972948829,1 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968092026794356,0.07242815295555487,1 -CC1OC(C)OC(OC(O1)C)C,0.249701719945447,0.7175892491582392,0.25 -[S]C(=S)NCCNC(=S)S[Mn],0.2525424903682367,0.03648895915666588,1 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,0.07996202101917224,1 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,0.07402684850899094,1 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25962686686321285,0.058384643171399436,1 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,0.1149002721824295,1 -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.270705569703932,0.0723832343431398,1 -OCC(CCl)O,0.27139624684320934,8.18897175780498,1 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.27784628232227476,0.18075913870978183,1 -CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.2782339965161208,0.09605024222468138,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.2804534946915948,0.6913408558790916,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,0.041836193207807806,1 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,0.03936504164521463,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,0.07235320420788187,1 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,0.0672060941474649,1 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.2921073325236663,0.02307472490573678,1 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,0.3350153436602428,1 -CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,0.12885391431706575,1 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.2989300503468667,0.4021371024540237,1 -CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564,0.11663521010507076,1 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012414094866885,0.03664917430602502,1 -CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133493788161053,0.4908814012760744,1 -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.3033262936121485,0.08329374437288468,1 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,0.1275872230209465,1 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.3057757345866624,2.5745022532058908,1 -CNC(=O)Oc1cc(C)cc(c1C)C,0.30635114568601185,0.06817593429629851,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,0.10672040100126456,1 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.31323206744613685,0.21419826576830403,1 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,0.15407527700390677,1 -OC(=O)CCl,0.317470328693963,0.38399352507880175,1 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085,0.07976114599708196,1 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.3315102548955885,0.15393856181627197,1 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,0.07976114599708196,1 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33750750616693714,7.376190802377752,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,0.04146720868611565,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563108073944815,0.09371047325644374,1 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,0.1283708489726044,1 -OC(=O)C(Cl)(Cl)C,0.3497269961122948,0.42676977936996974,0.125 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.35125671098854394,0.1949888828070151,1 -N=C(NC(=N)N)NCCc1ccccc1,0.35564719019232227,0.2989014799552515,1 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36163948246786254,0.12070782067019675,1 -Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678012132205545,0.23474791298621292,1 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,0.24365961404385508,1 -Cc1nnc(c(=O)n1N)c1ccccc1,0.36891864539658303,0.1923581389323803,1 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,0.17187893661334366,1 -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548404132262436,0.07959376639892965,1 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,0.06307401130325499,1 -COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,0.11674597711463099,1 -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,0.2948426093660432,0.25 -CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448424715427566,0.09988973974944607,1 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.394944816927872,0.055871495745498795,1 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.3961177430023906,0.18977813725506376,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,0.14297640125707387,1 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,0.07091709112656906,1 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,0.08300342479617458,1 -NCCNc1cccc2c1cccc2,0.4241543329029509,0.2252360875684565,1 -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,0.06014092276203531,1 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43361266621389954,0.13385739744024536,1 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.4410333629488144,0.18118444726245583,1 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,0.1779144876306056,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4460202371248177,0.07230910035578181,1 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,0.04034944223996247,1 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,0.17957314863237633,1 -CCSC(=O)N(CC(C)C)CC(C)C,0.4600420791288938,0.030069785449812297,1 -CSC(=O)c1cccc2c1snn2,0.4608228380460223,1.504300581444509,1 -Cc1cc(N)c(cc1C)C,0.46595489467866197,0.053899581356752935,1 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,0.30055949596754833,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919094173712006,0.06702828193704673,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4705718098105875,0.08241832742445686,1 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,0.0740572717714695,1 -ClCC[N+](C)(C)C.[Cl-],0.47447507557122687,2.3396956191028,1 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,0.07406861996239202,1 -CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48316627385722294,0.06345349249676542,1 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.4930161419173511,0.04492074603746372,1 -CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49533572071941767,0.13524048454968857,1 -OC(=O)C(Oc1cccc(c1)Cl)C,0.4984573741185779,0.027013763409090032,1 -COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.4994850207500349,0.5695813389794603,1 -O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.503640251987437,0.20429718941494676,1 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,0.08215925774965492,1 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,0.06592558590239668,1 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.5061481392686851,0.1482202723687745,1 -CCCOC(=O)NCCCN(C)C.Cl,0.5072793699625824,0.5109577674385912,1 -CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5116896474609399,0.2846622352597012,1 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.5120902983161549,0.36436394331206917,1 -COc1c(Cl)ccc(c1C(=O)O)Cl,0.520273850439093,0.2583948966616764,1 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5202976892967504,0.04918878971844987,1 -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,0.07490420627303267,1 -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,0.5295750507618869,0.3246343630441296,1 -[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.5313410671453993,0.09739459525907473,0.13333333333333333 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.546052144921948,0.05087196650796755,1 -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.5465743293153008,0.10739545351005231,1 -CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.5466515334085721,0.08211852030367763,1 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,0.05943549532064574,1 -Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.5482080783455129,1.478344656846752,1 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,0.14729599082809905,1 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,0.13483685160949663,1 -Nc1ccc(c(c1)N(=O)=O)N,0.5681125108300529,0.35354400012085735,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.5690227874227859,0.0997282984823185,1 -NC1CCCCC1,0.5898716318329822,0.09220486462697597,1 -COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5993972829782238,0.974697517038119,1 -COc1cc(Cl)c(cc1Cl)OC,0.6037074787089276,0.10235720239559151,1 -NC1CCCCC1,0.6049965454697254,0.10993035550045605,1 -COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139034987494355,0.1286461396675361,1 -OC(=O)C1C2CCC(C1C(=O)O)O2,0.6177415369409439,0.43214806325138994,1 -CN(C(=O)Nc1ccc(cc1)Cl)C,0.6292491939569526,0.05347112024655942,1 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6352758309016929,0.11898261682472457,1 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.6406279100538178,0.07245691711531918,1 -COC(=O)c1ccc(cc1)C(=O)OC,0.6437193589585136,0.6869017557459655,1 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.6459733503975151,0.041979418428373126,1 -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.6543197874203039,0.11406505535619535,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,0.13112768667837227,1 -CCCOC(=O)NCCCN(C)C.Cl,0.6674728552139242,0.5109577674385912,1 -CCCCOCC(OCC(O)C)C,0.6726932978936081,0.5751760289817799,1 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7047373288933002,0.09958077993964556,1 -CC1OC(C)OC(C1)OC(=O)C,0.7175892491582392,0.1800593102021387,0.25 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,0.16130841961480835,1 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,0.3350153436602428,1 -COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.7529208210920754,0.5028214604937333,1 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.7543614918373561,0.10396626070058967,1 -CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.7561469746838736,0.2345262145021008,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.7795645307119917,0.5813782889511574,1 -Clc1ccc(c(n1)C(=O)O)Cl,0.7812519531298828,0.3047209470891338,1 -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,0.48006440533268346,1 -ClCC[N+](C)(C)C.[Cl-],0.7907917926187115,2.3566838959846437,1 -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.8052269925229198,0.7514525775875477,1 -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241033622809132,0.3090825648890777,1 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,0.4720460499425296,1 -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.8431459792705229,0.3729699848772478,1 -CCOC(=O)C1OC1(C)c1ccccc1,0.8485352051922984,0.15204782183286927,1 -ClCC[N+](C)(C)C.[Cl-],0.860381470369158,2.3566838959846437,1 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.8611255282660666,0.1627783573692901,1 -OCCn1c(C)ncc1[N+](=O)[O-],0.8764039114257128,0.07062719125960476,1 -ClCCP(=O)(O)O,0.9066120392542251,2.424380344082731,1 -COP(=O)OC,0.9086866261501474,0.0020899832476404022,0.1 -Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812,0.10982169517930987,1 -OCCNc1ccc(cc1OCCO)N(=O)=O,0.9453881078267568,0.9356572196349415,1 -O=N(=O)c1cccc2c1cccc2,0.952831491808421,0.19375245039704106,1 -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,0.42312539665837845,1 -Oc1cccc2c1nccc2,0.9851335765350275,0.5509106089207596,1 -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.9949124950582696,1.1075161098582462,1 -Oc1noc(c1)C,0.9991119005328597,4.460830164062197,0.1 -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,1.009963174498295,0.18540142003081284,1 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,0.3638306361396559,1 -ClCC[N+](C)(C)C,1.0602168942789227,0.9100716288762254,1 -Clc1ccccc1,1.0661274430976688,0.09929943773759063,1 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,0.024525489375934365,1 -O=C1CCCCCN1,1.10465364954589,0.7540424650828417,1 -Cc1cc(C)nc(n1)Nc1ccccc1,1.1091497729605546,0.12083480234381865,1 -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,0.2559914298530539,1 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.119409718240544,0.022228348031877943,1 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,0.15334536959372352,1 -Oc1ccc(cc1Cl)C(C)(C)C,1.1697007223226876,0.10384161634159869,1 -Oc1ccccc1c1ccccc1,1.1750384237564568,0.20553569827566362,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.1780461209768547,0.42683956236105325,1 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1807966969350603,0.3457416736197563,1 -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894202967675005,0.7650789414872524,1 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.1967534090558043,0.34191903724770456,1 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1967534090558043,0.3631304872247199,1 -OC(=O)Cc1cccc2c1cccc2,1.205650068257516,0.17731115397814587,1 -OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093346835379808,1.490670783637784,1 -CC1=CC(=O)CC(C1)(C)C,1.295160023171064,0.11315631785675133,1 -COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,0.083049663729908,1 -C[N]1(C)CCCCC1,1.3133857473480115,0.44032207102935567,1 -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3277652171188237,0.8209063397614011,0.21052631578947367 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3411855059279478,0.4773030778075665,1 -Oc1ccc(c(c1)C(C)(C)C)O,1.3536524792656537,0.2280341915527015,1 -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.391657397996453,0.18238639424428663,1 -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,1.4097112541302337,1.9926642160138068,1 -O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.4120001283962829,0.4813337208316472,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4316432834082535,0.08660753713188539,1 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.504675539130048,0.2949966180640334,1 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,0.7244629133093408,1 -Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.531109972815908,0.23409347986251686,1 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,0.10785437781127803,1 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,0.600658613403707,1 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768,0.8661050233290373,1 -c1ccc(cc1)c1ccccc1,1.6211890708511503,0.19623937242557016,1 -NCC(c1ccc(cc1)O)O,1.6320834707547616,0.7275430591610657,1 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,0.2279278063389893,1 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6864553664875628,0.06988049924178537,1 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.743505808935165,0.17838785643679636,1 -O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.752821172367082,1.8740405032498018,0.35294117647058826 -OC(=O)CNCP(=O)(O)O,1.7743806406081915,0.700841565636653,0.16666666666666666 -C[N+]1(C)CCCCC1.[Cl-],1.790706021930536,0.39535589379894426,1 -COc1ccc(c(c1)OC)N,1.8018201517132568,0.3052747819868152,1 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421,0.6950927673017638,1 -CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874040503249802,0.7843481454913989,1 -CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.913681483026602,0.5005571515667719,1 -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,0.13193009603279973,1 -Clc1ccc(cc1)Cl,2.0407891160090657,0.059940824641567726,1 -ClCCP(=O)(O)O,2.062369371738619,2.424380344082731,1 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556100397968727,0.3306107423417943,1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.178589749473798,0.04476029229671277,1 -c1ccc(cc1)c1ccccc1OCC1CO1,2.209744922072461,0.8308076307932614,1 -ClCC[N](C)(C)C,2.2427665071284903,0.7132413319358359,1 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.302288500094267,0.07863543399156463,1 -CC=Cc1ccc(cc1)OC,2.3211612715861247,0.57509958551583,1 -CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,0.09379184389027877,1 -COC(=O)c1ccccc1O,2.366127776683809,0.40910477089720465,1 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002085592886893,0.30308910509520615,1 -CCOC(=O)C=C,2.477130986890983,0.07252011054930413,1 -COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.5070128670931195,0.1392906426524743,1 -COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233463155295692,0.17079237831250552,1 -CCc1ccccc1,2.741016342485753,0.10816844160527843,1 -CC(c1ccccc1)C,2.7539366734341955,0.10052257452618389,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7556956072872962,0.47934744084043035,1 -CC(=C)C(=O)O,2.8807316686731115,9.313172081918692,0.14285714285714285 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.982590173767195,0.06936563821486286,1 -CN(NC(=O)CCC(=O)O)C,3.0342556221759884,0.4994850207500349,0.13043478260869565 -CCCOC(=O)NCCCN(C)C.Cl,3.0347765817059753,0.4951806205403354,1 -Oc1ccccc1c1ccccc1,3.119727015073393,0.20208034019115165,1 -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.127347059508829,0.22941129754989037,1 -C=Cc1ccccc1,3.2885539503358263,0.40610034701537245,1 -OC(=O)CNCP(=O)(O)O,3.3121771958019575,0.700841565636653,0.16666666666666666 -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3387517363764943,0.12532539229532583,1 -CCCOC(=O)NCCCN(C)C,3.611885866531256,0.6205586301556104,1 -CCOP(=O)O,3.6347465046005896,0.0037493977240957736,1 -Oc1ccccc1,3.655248831064175,0.4577004151346716,1 -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6853523538557287,0.0036565143470414633,1 -CC1CCC(C(C1)O)C(C)C,3.7948308388559964,7.0995880579775275,1 -CCc1ccccc1,3.843074459567654,0.10475847999476977,1 -CC(c1ccccc1)C,3.8438632722857955,0.10445904296431191,1 -COc1ccc(cc1)N,3.8488877932280037,0.316595477102011,1 -OCCO,4.027850816139244,2.4679094429571533,1 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.047856676081442,0.32235006632991803,1 -CCCOC(=O)c1cc(O)c(c(c1)O)O,4.071644352421931,0.8719186417792422,1 -CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.230630449818821,1.228920788624059,1 -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.308389780762046,0.29938908034808137,1 -Oc1ccc(nn1)O,4.460830164062196,0.9991119005328597,0.1 -S=c1sc2c([nH]1)cccc2,4.484270077422418,0.08651938034196377,1 -C[N+]1(C)CCCCC1.[Cl-],4.570309399255547,0.4822129846769693,1 -CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,0.09870482366830721,1 -Clc1cc(N)c(c(n1)C(=O)O)Cl,4.830587434212229,0.3382938372048412,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.08765706618306,0.7202216754770163,1 -OC(=O)CNCP(=O)(O)O,5.559726007239,0.700841565636653,0.16666666666666666 -Oc1ccccc1c1ccccc1,5.875192118782284,0.2034781041782699,1 -OC(=O)CNCP(=O)(O)O,5.914602135360638,0.700841565636653,0.16666666666666666 -CCOc1ccc(cc1N)NC(=O)C,6.1010029534002825,0.21386700637051745,1 -Nc1ccc(cc1)O,6.286318149278613,0.5281758108186807,1 -NC(=S)NNC(=S)N,6.303842268414009,0.009908374299988254,0.14285714285714285 -NC(=O)c1cnccn1,6.408762052980724,0.08275360610326041,1 -OCCO,6.44456130582279,2.4679094429571533,1 -OC(=O)c1ccc(cc1N)N(=O)=O,6.506215164982792,0.3198789458458921,1 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.729846937340625,0.7372084952076587,1 -OC(=O)CNCP(=O)(O)O,7.180326992327815,0.700841565636653,0.16666666666666666 -ClCC(=O)c1ccc(cc1)NC(=O)C,7.465334624174738,0.1673576108507557,1 -O=C1OC(=O)c2c1cccc2,8.000509872156579,0.5274835013205029,1 -CCCOC(=O)c1ccc(cc1)O,8.324062177858794,0.6944698273376053,1 -OCC(C1OC(=O)C(=C1O)O)O,8.82332300652517,3.7042082617048484,1 -CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.919866912731305,0.19875027484458077,1 -O=C1CCCCC1,9.272184465524795,0.1823661785242976,1 -OC(=O)C=CC(=O)O,9.313172081918696,2.8807316686731115,0.14285714285714285 -COC(=O)c1ccc(cc1)O,9.858865736182537,0.4737443305504875,1 -COC(=O)c1ccccc1C(=O)OC,10.299509743336218,0.5316830719957618,1 -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,10.50761860949369,0.3375075061669371,0.6216216216216216 -OCCO,14.822491003392418,3.7042082617048484,1 -OCCO,16.111403264556976,2.4679094429571533,1 -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727105323218392,0.40281615341572896,1 -OCC(C1OC(=O)C(=C1O)O)O,17.323010613197102,12.13655283247625,1 -[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.900880706433757,0.19005758519114205,1 -O=C1NS(=O)(=O)c2c1cccc2,19.66323569952698,0.3155082567836235,1 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.866710908558982,0.3736091886918899,1 -CCOC(=O)c1ccccc1C(=O)OCC,19.95615854702247,0.23974536678467762,1 -OC(=O)c1ccccc1N,20.060380944519448,0.5033545540660739,1 -OCCO,32.22280652911395,0.2885556079481661,1 -OCC(CO)O,74.73899985905678,1.1811816236152828,1 +ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9566e-05,0.0014217916687719956,0.625 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404e-05,0.0001587477178668401,1 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.04039140999987793,1 +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,0.08977793614314428,1 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.04000084704078676,1 +CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.009910722310745159,1 +ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.00028896749999999995,0.0005224234415371455,1 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000295345,0.0005384644065654204,1 +CCSCCSP(=S)(OCC)OCC,0.00036443,0.006233858540698859,1 +CNC(=O)ON=CC(SC)(C)C,0.00052559,0.05805779146225434,1 +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,0.05832930214305769,1 +CCSCSP(=S)(OCC)OCC,0.00061449,0.007716928799813758,1 +OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.00062036,1.3799815501764376,1 +ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.000843785,0.00016700665525466173,1 +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,0.02752109983722906,1 +CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.00247290260720047,1 +CCS(=O)CCSP(=O)(OC)OC,0.00089328,0.0014369137370621636,0.29411764705882354 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000939545,0.0007733528564531065,1 +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,0.01619438260186883,1 +Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183,0.05426226245421785,1 +CNC(=O)CSP(=S)(OC)OC,0.0010905,0.004053552091012384,1 +COP(=O)(SCCS(=O)(=O)CC)OC,0.0011438,0.001410024949111601,1 +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,0.0011546,3.1331064141875815e-07,1 +CCOP(=O)(N1CCSC1=O)SC(CC)C,0.0013411,0.0065856632954417816,1 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.0014146,0.05381719211850363,1 +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,0.08654260376109986,1 +CCSCCSP(=O)(OC)OC,0.0015199,0.00042053954639224394,1 +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,0.006213745906115917,1 +COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,0.039588418686221594,1 +COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,0.039588418686221594,1 +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,0.001735715,0.006557666639506565,1 +C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,0.003633484528628705,1 +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,0.00025303845144781573,1 +CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,0.0007903705297926457,1 +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,0.00194425,0.010184505133162363,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.0019884,0.013914573195154706,1 +CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,0.004431831133245175,1 +COP(=O)(SC)N,0.0020549,0.09818424679489751,1 +COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0020896,0.03253132307990967,1 +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.008175538247350476,1 +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,0.0022907,0.004055763827174695,1 +O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,0.0601529476116163,1 +S=C1NCCN1,0.0024472,0.041755420052028765,1 +COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615,0.033983464062953286,1 +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,0.009771468645121684,1 +C1CCN2C(C1)C1CCCCN1CC2,0.0029591,0.1145667765313244,1 +Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033028,0.04888782413443478,1 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.013430815372021808,1 +CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838,0.1685437548710639,1 +O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0036089,0.010426251652927062,1 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.0039076,0.058476389629858634,1 +CCCCSP(=O)(SCCCC)SCCCC,0.0039744,0.11023459880183308,1 +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.01713898712891646,1 +CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,0.039342418370271574,1 +CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,0.033332702218770514,1 +Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.0041739,0.08634291125315696,1 +Clc1cccc(n1)C(Cl)(Cl)Cl,0.0043308,0.019405309307557204,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.0045112,0.0031135814710462704,1 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.04223007390579923,1 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,0.01958853478563087,1 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.02074326771226632,1 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0061436461292879024,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971,0.013469860785889567,1 +CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.0051933,0.011106715359497846,1 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.11627200128566742,1 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.010953466133400258,1 +COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.0063422,0.05972708746699038,1 +ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.0063477,0.012522305207467386,1 +CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.0067295,0.007973629201212893,1 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.039168011757639176,1 +CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481,0.054110488568205405,1 +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.02396776740094343,1 +CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0069218,0.060647387381675334,1 +CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.0070384,0.02357715869338683,1 +Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176,0.056625422915013345,1 +Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,0.05207655007555329,1 +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.055882395251825444,1 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.022975180940396408,1 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.0076575,0.0663019720403673,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.01884641896854246,1 +Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943,0.05932285680377183,1 +N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,0.020459300852349448,1 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.008835755274300026,1 +Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,0.057782768614625564,1 +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008299399999999998,0.007079497027700477,1 +[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.0088055,0.03587722530959524,1 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.09886214997965274,1 +CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.009043,0.11104195297596099,1 +Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.0091362,0.042646128650143424,1 +CCCN(C(=O)SCc1ccccc1)CCC,0.0091492,0.09024841367916704,1 +CON(C(=O)Nc1ccc(cc1)Cl)C,0.0093175,0.08588617798925964,1 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.0096257,0.0962603157906033,1 +N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.0098922,0.07687923993118359,1 +Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.0099068,0.015610757099600523,1 +CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.0099095,0.07493735959045064,1 +COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.009448092921794311,1 +CCCSP(=O)(SCCC)OCC,0.010069,0.004260900279636844,1 +FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010112,0.04156903509825316,1 +CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010656,0.10996903110463466,1 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010986,0.05146541708584219,1 +O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824,0.04630334249176602,1 +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0008008953177590316,1 +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,0.010687386758644977,1 +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.06973762406858972,1 +Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268,0.023986315784351057,1 +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,0.012735,0.011658347495794745,1 +CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.012862,0.029638965621778653,1 +COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.012985,0.21029553896154637,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.01329,0.028103848754466716,1 +CCP(=S)(Sc1ccccc1)OCC,0.0133561,0.008903325688012274,1 +O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701,0.051038254424625416,1 +CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712,0.05995068965337964,1 +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,0.7320145988131852,1 +CCN(C(=O)SCC)C1CCCCC1,0.01393,0.05807982197692732,1 +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.18818077034702926,1 +O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409,0.05075450958566806,1 +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,0.01425,1.6092292822930885e-06,1 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397,0.053071152817700716,1 +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,0.06269166703500567,1 +CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,0.057232804175751384,1 +N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.01496,0.011563880688131314,1 +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.09015101097920408,1 +N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081,0.011702634515242808,1 +Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124,0.04797609349069653,1 +N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292,0.04927626178013328,1 +CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015303,0.1148703554630647,1 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.06269020726100052,1 +CN1CCC(CC1)C1CCN(CC1)C,0.016044,0.20924981172391247,1 +CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016106,0.05045085882240693,1 +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.029508689835269705,1 +N#Cc1c(Cl)cccc1Cl,0.0165685,0.1467612432610941,1 +Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.016679,0.06212007312065845,1 +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.007921489521551783,1 +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.03527360646313575,1 +CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,0.12687121343419863,1 +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.08136664975240261,1 +COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129,0.15965180274953425,1 +c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.018481499999999998,0.2951211624935979,1 +CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469,0.055000899424514235,1 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.026812788273430067,1 +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.001656159626931353,1 +C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020134,0.09595976950783516,1 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.017633826196374755,1 +Clc1cccc(c1)c1ccccc1,0.021203,0.1952307997341719,1 +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.044320005108853276,1 +CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,0.07648523540937148,1 +CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.023024100000000002,0.02596771497781906,1 +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.037937364907949085,1 +CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,0.2917276361972355,1 +OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,0.08205179914260861,1 +O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,0.07083767223719649,1 +CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.024877,0.03530322833564776,1 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.08485505227778266,1 +CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.02534245,0.1396592995546595,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.06656568912886103,1 +CCNc1nc(NCC)nc(n1)Cl,0.0255385,0.06680853654888269,1 +OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,0.09324597159479744,1 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,0.057094363601612144,1 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.09986349929872018,1 +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.032048089979157625,1 +CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,0.050900609490661004,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026676,0.03573712707425457,1 +O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026943,0.07432738258464995,1 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.07524192182239776,1 +CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027054,0.16349813290456014,1 +CSCC(=NOC(=O)NC)C(C)(C)C,0.027483,0.02625369842011851,1 +Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,0.04911042833935936,1 +CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.027647,0.04890475857448115,1 +[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758,0.28364109075316735,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.027787,0.03197690906824733,1 +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.08749825557539102,1 +OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167,0.027844681942884746,1 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.03769140754509122,1 +CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.028211,0.013446726341422528,1 +CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,0.018262463971302528,1 +CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.028484,0.0591593483457017,1 +N#Cc1cc(Br)c(c(c1)Br)O,0.02889,0.030002242775328404,1 +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.07104031118548645,1 +C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164,0.03907651342443753,1 +CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029466,0.05795562388552548,1 +COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507,0.39715729028890295,1 +CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.0568656252124382,1 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,0.24803452355860184,1 +Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,0.08491715262022653,1 +Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032155,0.06319202255147399,1 +CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.032241,0.11240974023972475,0.10810810810810811 +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,0.053887327821259885,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,0.22321814988128955,1 +CN1CN(C)CSC1=S,0.03266,0.10296791773667748,1 +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,0.032697,0.04424874526789423,1 +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.13352735988237321,1 +O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.033793,0.020937426005393906,1 +Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.033854,0.06995594701836871,1 +CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.034082,0.1044783308585049,1 +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.08265980135018883,1 +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034423,0.12083225062824111,1 +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.00843383097667496,1 +ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034819,0.03971971479581145,1 +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.009464405961822618,1 +Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.035609999999999996,0.08499517531741543,1 +CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,0.0029985650750266346,1 +CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.035787,0.03044779870877865,1 +C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.036904,0.045416854678814865,1 +CC(Cc1ccccc1)N,0.036981,0.2366143303890702,1 +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,0.0669952057938123,1 +CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.037508,0.09335013190230212,1 +Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546,0.14120646880913443,1 +CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.037735,0.0065449234612327606,1 +Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,0.06518934196373316,1 +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.06217073836634375,1 +CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,0.12353254603398363,1 +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.05624340674516913,1 +OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.039142,0.07959672675507624,1 +CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039842,0.0074167195342921,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03991,0.1390351749633275,1 +CNC(=S)S,0.040113,0.012603301226851108,1 +CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.040492,0.02494614224273825,1 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.003326700755602881,1 +O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.0414325,0.056390782574627756,1 +OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.0420535,0.0553945113314959,1 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.008668582119310125,1 +CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.042628,0.07637083453497122,1 +CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.043261,0.08146271198923781,1 +[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.044607,0.0529924104747267,1 +CCSC(=O)N1CCCCCC1,0.044874,0.11264699965751349,1 +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.05100638215884759,1 +ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.045488125000000004,0.04728608865998346,1 +S=C1NCCCN1,0.045617,0.0049453770428139095,1 +ClCC=CCl,0.045958,0.07420608230927381,0.14285714285714285 +CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003,0.12014141722123665,1 +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.04661,0.02656112217812867,1 +CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.08120296749010558,1 +Cc1cccc(c1O)C,0.049114,0.4472613595852286,1 +CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813,0.07534481750745103,1 +COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,0.04658224412395839,1 +CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,0.039852205725868145,1 +C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,0.0508,0.0539418859421651,0.11764705882352941 +CNC(=O)Oc1cc(C)c(c(c1)C)C,0.051749,0.0745920362103121,1 +CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,0.16255663688214958,1 +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.017202612277053043,1 +O=N(=O)c1ccc(c(c1)N)C,0.052579,0.4758073788162512,1 +CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847,0.06805106487775384,1 +CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326,0.07260316356271387,1 +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352,0.1048976008729996,1 +NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,1.6069014947598512,1 +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.06366657171791769,1 +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.20471385220733332,1 +CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055205,0.11862297078097421,1 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.5465924329208867,1 +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.05624101751233341,1 +CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.055835,0.024115468710585623,1 +COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.056118,0.13931472607578038,1 +CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056496,0.17256130317125887,1 +CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056583,0.06781830302066309,1 +OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.1337941575411923,1 +CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.05747,0.16957575462724436,1 +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.148847294782138,1 +CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,0.033556086093298756,1 +CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.059321,0.03911249661650733,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.03141362839417312,1 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.0595625,0.05968533451587767,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.07276258504818145,1 +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.39830685111814285,1 +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,0.06135,0.000759165168745463,1 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.05488450245667989,1 +COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062141,0.13702938134234224,1 +CCNc1nc(SC)nc(n1)NC(C)(C)C,0.062149,0.062457063526377594,1 +[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.062458,0.031107703329338248,1 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.01634496912009627,1 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.17587080006744168,1 +O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,0.5308973476543585,1 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.064534,0.2751637922659945,1 +O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.064937,0.06343170123325056,1 +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.04461483213227976,1 +[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,0.11647506371169708,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.06733793776044372,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.1435538287660489,1 +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.07850397256893467,1 +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.047930899171816206,1 +CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,0.13274605265714975,1 +CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,0.17296012720839393,1 +COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.071727,0.48567391003288884,1 +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.09905635264223316,1 +CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.07218,0.07846440698928615,1 +CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,0.19690201798844248,1 +Nc1ccc(cc1)Cl,0.072508,0.43348980564112133,1 +CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,0.08613347304483283,1 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.16881763136727884,1 +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.07395222858744992,1 +CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,0.11783928021182982,1 +Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,0.09465238464329602,1 +CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.04638627931266498,1 +N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,0.032503811729932296,1 +CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.080014,0.10799353742813184,1 +C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.081016,0.12901397981043708,1 +NC(=N)NCCCCCCCCNC(=N)N,0.08102,0.23979432790833438,1 +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.17985386146275342,1 +Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.082121,0.026521828965182934,1 +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.03301062181712176,1 +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,0.0827975,0.024623446371186856,1 +COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,0.12530108642060767,1 +CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,0.060656320753871805,1 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.05003972879426677,1 +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06433953880451775,1 +CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603,0.10442473515016511,1 +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.08730199999999999,0.09268273128141571,1 +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.051514315624678196,1 +CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.088948,0.21278555610627822,1 +COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959,0.014425239936401331,1 +CCCN(C(=O)SCC)CCC,0.0897945,0.04047249079257492,1 +COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.0902395,0.03054626023036036,1 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.13501190834363425,1 +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.042847989589206735,1 +Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.092103,0.022512770049914043,1 +CNC(=O)ON=C(SC)C,0.092474,0.06859074175848569,1 +NC(=O)c1c(Cl)cccc1Cl,0.092619,0.18006028747614403,1 +Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.093032,0.07298340446872913,1 +Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,0.0468894098381789,1 +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.062659885067745,1 +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.09478161066868707,1 +[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.097395,0.14663872320325355,1 +NC(=N)NCCCCCCCCCCCCOC(=O)C,0.1016,0.25560578210228313,1 +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,0.10172,0.4723035646987252,1 +COP(=O)(NC(=O)C)SC,0.1023645,0.0041886551049448596,1 +COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.10344,0.2714902121890487,1 +COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573,0.08225002840909106,1 +[O-][N+](=O)c1cnc(n1C)C,0.10629,0.26529579510530465,1 +CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10828,0.019570671204325745,1 +CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10828,0.03153729951710985,1 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.108388,0.14491975941897767,1 +S=C1NCCNC(=S)S[Mn+2]S1,0.10856,0.036107062446541334,1 +ClCC(=O)N(c1ccccc1)C(C)C,0.10865,0.22983479772450396,1 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.11010835,0.031307592659066075,1 +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.05932722104916321,1 +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.16098865319881747,1 +Oc1ccc(c(c1)C)C,0.1146,0.40840078535515173,1 +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.05963436792724609,1 +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1152575,0.06912688325950267,1 +N#Cc1c(N)nc(nc1N)NC1CC1,0.11566,0.49390832689034153,1 +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.11817,0.042963856313317825,1 +CNC(=O)O/N=C(\SC)/C,0.11837,0.0639050316359733,1 +CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.11856,0.0401086901729665,1 +Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.11856,0.13280923237648323,1 +COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937,0.03666728302278906,1 +CCCCc1c(=O)nc([nH]c1C)NCC,0.11945,0.037818585028895305,1 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.050114162314596616,1 +c1coc(c1)c1nc2c([nH]1)cccc2,0.12487,0.2138083580139596,1 +CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,0.18778852865708232,1 +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.0493398327538669,1 +[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,0.6694078680125608,0.12 +Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.13224349999999999,0.1252372073944176,1 +OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13507,0.061111056046417936,1 +O=C(Nc1cnns1)Nc1ccccc1,0.13621,0.06885132222283381,1 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.13741658109711177,1 +CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13991,0.20909465292458965,0.5862068965517241 +OCC(CCl)O,0.14067559999999998,9.327899099937751,1 +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,0.11103136678515677,1 +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,0.2662426341169314,1 +CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,0.0906760916369998,1 +CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,0.08034685689941097,1 +COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816,1.2631512855028566,1 +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.6183644712144319,1 +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.32607456651222305,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.04227073737192929,1 +Cc1cccc2c1n1cnnc1s2,0.150605,0.4036176882300112,1 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.3020993612424568,1 +CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15246,0.0784560704980182,1 +Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327,0.043848167222188816,1 +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.06351642336679472,1 +COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15432,0.24720388640925903,1 +COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,0.008715214274143547,1 +CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642,0.31997054314104584,1 +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.31441640430564577,1 +CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,0.15010845694235692,1 +CC(OC(=O)Nc1ccccc1)C,0.16182,0.12036295077594611,1 +c1ccc(cc1)Nc1ccccc1,0.16546,0.4299517285744227,1 +C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,0.07699362744246734,1 +Cc1ccc(c2c1cccc2)C,0.17283,0.36651543724007224,1 +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.025329725117915806,1 +COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.17341,0.5913197914597416,1 +CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1752,0.15654919233821024,0.4 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563,0.03850452860429238,1 +CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.17676,0.3490637824767556,1 +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.04626486823688331,1 +N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901,0.027409868840268983,1 +COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17966,0.11686671911138108,1 +CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,0.2662517356905105,1 +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.13177749482313839,1 +O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.18668,0.08149644611115246,1 +ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.18829800000000002,0.11984288098006224,1 +N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244,1.0383994710244775,1 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.2828481025574408,1 +Nc1ccc(c(c1)N)O,0.20138,3.6218190942415767,1 +Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,0.11516690091985983,1 +O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,0.19726217450533787,1 +CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427,0.21066393256387148,1 +ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.20494,0.026188499250992363,1 +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.1191023750976331,1 +ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,0.10755806578044667,1 +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.19330387237082555,1 +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,0.27117620804216297,1 +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.01653873457883349,1 +Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.221446,0.013742255586146081,1 +COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,0.23104559007294953,1 +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,0.5340172164740149,1 +Cc1nnc(c(=O)n1N)c1ccccc1,0.2326765,0.2588432497547731,1 +CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23279,0.15792003464954132,1 +CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.21168827081802663,1 +Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,0.05895527013633451,1 +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.09371820072610379,1 +Nc1cnn(c(=O)c1Cl)c1ccccc1,0.24815,0.15554119774488892,1 +CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968,0.04470262748076029,1 +[S]C(=S)NCCNC(=S)S[Mn],0.25254,0.02962577194912459,1 +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.10391573774352644,1 +CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.25458,0.1825522576707584,1 +CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.25839999999999996,0.08209184655541385,1 +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07466919952397302,1 +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.041474901305299086,1 +Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25963,0.06329425478065637,1 +CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.26317500000000005,0.03850452860429238,1 +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.16089847874068192,1 +OC(=O)C(Cl)(Cl)C,0.273385,0.42676906198092396,0.125 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.28045,0.2718589558329518,1 +OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.10585196708130916,1 +CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.28313,0.19471954314169382,1 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.004027876719628372,1 +CNC(=O)Oc1cccc2c1cccc2,0.29818,0.16717598401285297,1 +COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.29893,0.1477079349498033,1 +CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012,0.016424854942564092,1 +CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,0.2360399006869875,1 +Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.30333,0.06251455408854165,1 +NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,0.30578,12.533364160447029,1 +CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,0.0548121241828968,1 +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.05917629740938697,1 +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.3124211997145559,1 +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2948401415996648,0.25 +OC(=O)CCl,0.31747,0.13693133408017247,1 +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.14257378251230177,1 +CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33751,8.716374223004253,1 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563,0.03685774593811752,1 +N=C(NC(=N)N)NCCc1ccccc1,0.35565,0.21957789979732967,1 +COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36164,0.08091981803999955,1 +Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678,0.1612708972048579,1 +O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548,0.12401683959078305,1 +CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448,0.04469348787961329,1 +N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.39494,0.025599544281510067,1 +NCCNc1cccc2c1cccc2,0.42415,0.3842167120875096,1 +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.09229216727419103,1 +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.09215581563806981,1 +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.12064410035168348,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.458295,0.01682700834253611,1 +CCSC(=O)N(CC(C)C)CC(C)C,0.46004,0.03844774840902071,1 +CSC(=O)c1cccc2c1snn2,0.46082,0.5754788930623373,1 +ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.463365,0.16335723694159254,1 +Cc1cc(N)c(cc1C)C,0.46595,0.10459393023897748,1 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919,0.03607029859622367,1 +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.057266130842921106,1 +CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,0.001907377045973724,1 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.2799528445986078,1 +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,0.05292793146203801,1 +CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,0.09551699136543144,1 +OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,0.2140791605896638,1 +COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,0.10280737773598686,1 +O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.50364,0.20778738368866578,1 +CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061,0.09176158267709561,1 +N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.50615,0.11731614857995674,1 +CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.51169,0.18163941820018062,1 +CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,0.15923045561749935,1 +Nc1nc(NC2CC2)nc(n1)N,0.514491,0.08005301288858147,1 +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.2592218632933141,1 +COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,0.2040827826589433,1 +CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,0.05300537104378974,1 +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.12710027662999038,1 +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,0.52958,0.010326749864626807,1 +COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,0.1022112887394079,1 +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,0.05552401934707938,1 +CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,0.12088885496516817,1 +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,0.3527679651745309,1 +Nc1ccc(c(c1)N(=O)=O)N,0.56811,0.6959021216077492,1 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,0.04531114158835394,1 +NC1CCCCC1,0.5974349999999999,1.0253759475468824,1 +COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,0.3018372833462173,1 +COc1cc(Cl)c(cc1Cl)OC,0.60371,0.34882308301187426,1 +COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,0.1924222143303454,1 +OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,0.6122660214615652,1 +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.628625,0.09065730008581477,1 +CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,0.09105289888223418,1 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.63528,0.2278020862625072,1 +OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.64063,0.03950872515712683,1 +COC(=O)c1ccc(cc1)C(=O)OC,0.64372,2.2049173866826637,1 +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,0.038536100400172246,1 +CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,0.07133103176538567,1 +CCCOC(=O)NCCCN(C)C.Cl,0.66747,0.1947089347786589,1 +CCCCOCC(OCC(O)C)C,0.67269,3.2740854766303586,1 +CC1OC(C)OC(C1)OC(=O)C,0.71759,0.1800567934233961,0.25 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.1979994765044009,1 +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,0.17732607298888822,1 +O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,0.08046584221586325,1 +CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.75615,0.1096680086923979,1 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.760539,0.0557624871947952,1 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.8463610088623308,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.77956,0.2746582324789273,1 +Clc1ccc(c(n1)C(=O)O)Cl,0.78125,0.1717551272985363,1 +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.44983064264790773,1 +ClCC[N+](C)(C)C.[Cl-],0.79079,1.498891392941677,1 +COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,1.2525751229281084,1 +CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,0.18705513911797128,1 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.0416439925323737,1 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.060960939951807874,1 +Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,0.32567020362866717,1 +CCOC(=O)C1OC1(C)c1ccccc1,0.84854,0.387114966756552,1 +COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.149337597571805,1 +OCCn1c(C)ncc1[N+](=O)[O-],0.8764,0.13089463931390027,1 +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.11029620805076526,1 +COP(=O)OC,0.90869,504.9149633772448,1 +OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,0.21343842442865027,1 +O=N(=O)c1cccc2c1cccc2,0.95283,0.42144555651058513,1 +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.11558058363952582,1 +ClCCP(=O)(O)O,0.9723550000000001,2.433436432155647,1 +Oc1cccc2c1nccc2,0.98513,0.5058840181335763,1 +CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,1.4372006727896462,1 +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,1.01,0.5249818372956467,1 +ClCC[N+](C)(C)C,1.0602,0.9571757853294085,1 +Clc1ccccc1,1.0661,0.3391215276692474,1 +O=C1CCCCCN1,1.1047,0.10279987811180577,1 +Cc1cc(C)nc(n1)Nc1ccccc1,1.1091,0.3949410915634575,1 +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.12471015501728039,1 +COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,510.82713322421586,1 +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.1619199999999998,0.029860664484592098,1 +Oc1ccc(cc1Cl)C(C)(C)C,1.1697,0.2028218208683814,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,0.20421304920749014,1 +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1888,0.13392630228553165,1 +CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,0.28883570339503767,1 +OC(=O)Cc1cccc2c1cccc2,1.2057,0.2758845499650973,1 +OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,1.7659658624693162,1 +CC1=CC(=O)CC(C1)(C)C,1.2952,0.08692160451357901,1 +C[N]1(C)CCCCC1,1.3134,1.4852158478124489,1 +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,0.23772589954409065,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,0.2957245640857948,1 +Oc1ccc(c(c1)C(C)(C)C)O,1.3537,1.0125133252178324,1 +COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,0.24569406541058997,1 +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,1.4097,992.3782659496906,1 +O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.412,0.5536983003434865,1 +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,0.20764128593019857,1 +Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,0.9959783113016902,1 +CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.55095,0.05419147032299958,1 +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.5641233865338863,1 +c1ccc(cc1)c1ccccc1,1.6212,0.47139642056273223,1 +NCC(c1ccc(cc1)O)O,1.6321,1.221450280226195,1 +CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,0.0658288934286758,1 +ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,0.06601858481768673,1 +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.7985,0.14676822903607573,1 +COc1ccc(c(c1)OC)N,1.8018,0.35669394147032646,1 +CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874,0.5033261822093407,1 +CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,0.7988438655704062,1 +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.375096566193633,1 +Clc1ccc(cc1)Cl,2.0408,0.17373721802184244,1 +CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,0.3688994999350903,1 +c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,0.4808206926546688,1 +ClCC[N](C)(C)C,2.2428,0.17916934897212847,1 +COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,0.17982960392626343,1 +CC=Cc1ccc(cc1)OC,2.3212,1.5614538659260786,1 +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.08484432420518834,1 +COC(=O)c1ccccc1O,2.3661,0.9389892527313503,1 +CCOC(=O)C=C,2.4771,0.06955612942926893,1 +COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.507,0.029030448558715182,1 +COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233,0.15591818078900677,1 +C=Cc1ccccc1,2.7365,3.3858128356917994,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,0.1731546069496449,1 +Oc1ccccc1c1ccccc1,3.1197,0.30200135114570476,1 +Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,0.13058326413470858,1 +C[N+]1(C)CCCCC1.[Cl-],3.1805,0.7233680078187256,1 +CCc1ccccc1,3.29205,0.3743486796012601,1 +CC(c1ccccc1)C,3.2988999999999997,0.3779774505074506,1 +Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,0.10237245979916057,1 +CCCOC(=O)NCCCN(C)C,3.6119,0.3529635800781081,1 +CCOP(=O)O,3.6347,0.0025760868978806344,1 +Oc1ccccc1,3.6552,1.0117417506030224,1 +[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,0.00022133071636551636,1 +CC1CCC(C(C1)O)C(C)C,3.7948,20.746958252070105,1 +COc1ccc(cc1)N,3.8489,0.6246945386278697,1 +CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,0.20387883246320695,1 +CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,1.1344489720447477,1 +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,6.8774748874100835,1 +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,0.05245518912418386,1 +S=c1sc2c([nH]1)cccc2,4.4843,0.28828671441412834,1 +Clc1cc(N)c(c(n1)C(=O)O)Cl,4.8306,1.5593535587218903,1 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.0877,0.230470281455249,1 +CCOc1ccc(cc1N)NC(=O)C,6.101,0.35142075455723465,1 +Nc1ccc(cc1)O,6.2863,2.5295628309803844,1 +NC(=S)NNC(=S)N,6.3038,3.059094926705719,1 +NC(=O)c1cnccn1,6.4088,0.11239305098097674,1 +OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,0.8036181890443593,1 +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,0.15279639366683972,1 +ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,0.1543865336492644,1 +O=C1OC(=O)c2c1cccc2,8.0005,0.8852688161345251,1 +CCCOC(=O)c1ccc(cc1)O,8.3241,1.4704900490887205,1 +CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,0.3201247990475014,1 +O=C1CCCCC1,9.2722,1.3632062854367388,1 +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 +OCCO,14.822,0.3457893690524182,1 +CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,0.12706039885122694,1 +[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.5428444677179626,1 +O=C1NS(=O)(=O)c2c1cccc2,19.663,0.5242067921046369,1 +CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,0.13084173711512387,1 +CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.3967705099929784,1 +OC(=O)c1ccccc1N,20.06,0.7225004444025233,1 +OCC(CO)O,74.739,3.578950945053345,1 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 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.1367492600870436,1.000096018241897,1,combined-prediction -c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,0.07124290059304189,1,combined-prediction -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,0.4889107282616925,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.15013314047110002,0.014761743547403035,1,combined-prediction -Cc1cccc2c1n1cnnc1s2,0.1506048130761757,0.3856935237852282,1,combined-prediction -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15174119992085178,0.24709110501373716,1,combined-prediction -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.15338553104123837,0.07663751118571574,1,combined-prediction -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925188118618,0.19454416629038565,1,combined-prediction -c1ccc(cc1)Nc1ccccc1,0.16546268922726798,0.251186443435064,1,combined-prediction -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,0.024541035827570765,1,combined-prediction -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.1767866659490005,0.03831103939366669,1,combined-prediction -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18559079091504613,0.15407527700390689,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20017699986539617,0.1291134993044419,1,combined-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068313193675311,0.16342863567669358,1,combined-prediction -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666838084755125,0.07899149299378624,1,combined-prediction -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.2198425631222415,0.057817340618821475,1,combined-prediction -CNC(=O)Oc1ccccc1OC(C)C,0.23417894234275483,0.05328869177586038,1,combined-prediction -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.2408184692696632,0.15669364902191532,1,combined-prediction -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443853488009,0.07178252950433611,1,combined-prediction -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,0.0672060941474649,1,combined-prediction -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.2594374890563992,0.04040958911705992,1,combined-prediction -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.27189561466298434,0.2470979480063625,1,combined-prediction -OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,0.04220782045663329,1,combined-prediction -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.2921073325236663,0.024525489375934365,1,combined-prediction -CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,0.1209025875895827,1,combined-prediction -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170568268957544,0.06564925552956072,1,combined-prediction -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207588849423984,0.14729599082809905,1,combined-prediction -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.3169092998307417,0.2948426093660432,0.25,combined-prediction -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935301892961466,0.07976114599708196,1,combined-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,0.059860013602209265,1,combined-prediction -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43361266621389954,0.13723730603736453,1,combined-prediction -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44926154899338216,0.1795731486323763,1,combined-prediction -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,0.0731675127439027,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.4837900188743661,0.12263485736061217,1,combined-prediction -Nc1nc(NC2CC2)nc(n1)N,0.5144905821145022,0.10982169517930987,1,combined-prediction -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5170806512852409,0.3350153436602428,1,combined-prediction -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,0.08251097640354867,1,combined-prediction -O=Cc1ccco1,0.624453213155231,0.12486833177320306,0.1111111111111111,combined-prediction -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,0.15109322689681717,1,combined-prediction -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.7681550277825105,0.747753445270089,1,combined-prediction -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,0.49783922754030796,1,combined-prediction -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,0.4720460499425296,1,combined-prediction -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351128195663594,0.8106254748473309,1,combined-prediction -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499546987221808,0.08145337691491894,1,combined-prediction -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9077984526598573,0.1053554610733538,1,combined-prediction -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,0.4231253966583784,1,combined-prediction -ClCCP(=O)(O)O,0.9723587138566308,2.424380344082731,1,combined-prediction -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,0.2488946852404996,1,combined-prediction -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,0.43069366532085357,1,combined-prediction -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,0.13193009603279973,1,combined-prediction -CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,0.10044437465404735,1,combined-prediction -Oc1ccccc1c1ccccc1,3.119727015073393,0.20273166023828124,1,combined-prediction -OC(=O)CNCP(=O)(O)O,5.559726007239,0.700841565636653,0.16666666666666666,combined-prediction +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.039022538851494495,1,combined-prediction +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.03948339076478926,1,combined-prediction +CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.008473186895938114,1,combined-prediction +CCSCSP(=S)(OCC)OCC,0.00061449,0.004623522683397091,1,combined-prediction +CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.0031944720357688604,1,combined-prediction +CNC(=O)CSP(=S)(OC)OC,0.0010905,0.0038098395044751563,1,combined-prediction +COP(=O)(SC)N,0.0020549,0.09818424679489751,1,combined-prediction +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.00988572562602097,1,combined-prediction +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.02222888639595187,1,combined-prediction +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.016648796015633783,1,combined-prediction +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.01321747456225016,1,combined-prediction +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.015103099200695285,1,combined-prediction +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.00592060461106598,1,combined-prediction +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.12362254831395794,1,combined-prediction +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.010789190380142085,1,combined-prediction +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.04257116270786131,1,combined-prediction +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.028731721839886464,1,combined-prediction +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.057931913477062655,1,combined-prediction +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.022973094599765903,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.01904109290365828,1,combined-prediction +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.006469767368123149,1,combined-prediction +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.10230242774331191,1,combined-prediction +COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.009448092921794311,1,combined-prediction +CCCSP(=O)(SCCC)OCC,0.010069,0.004194126927091062,1,combined-prediction +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0008008953177590316,1,combined-prediction +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.06973762406858972,1,combined-prediction +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.18360778912736755,1,combined-prediction +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.09015101097920408,1,combined-prediction +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.05971369163412829,1,combined-prediction +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.016481950115306176,1,combined-prediction +N#Cc1c(Cl)cccc1Cl,0.0165685,0.1658161315081919,1,combined-prediction +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.00978872592951303,1,combined-prediction +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.03832367626737259,1,combined-prediction +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.08348456338735837,1,combined-prediction +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.027040139653104405,1,combined-prediction +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.0027338392816418176,1,combined-prediction +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.028633323439066778,1,combined-prediction +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.044320005108853276,1,combined-prediction +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.03704820705989221,1,combined-prediction +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.09126100930433,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.06621845195538036,1,combined-prediction +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.10531395667794795,1,combined-prediction +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.03168944346172917,1,combined-prediction +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.07964244695780903,1,combined-prediction +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.09142813392134397,1,combined-prediction +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.03698441524216543,1,combined-prediction +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.07104031118548645,1,combined-prediction +CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.05304004576677042,1,combined-prediction +CN1CN(C)CSC1=S,0.03266,0.01923980126139481,1,combined-prediction +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.13857140347788438,1,combined-prediction +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.08125811121973406,1,combined-prediction +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.007830955706477233,1,combined-prediction +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.009766846445072036,1,combined-prediction +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.06415089646092816,1,combined-prediction +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.05556295494667839,1,combined-prediction +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.0032617981006734013,1,combined-prediction +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.010211437221564543,1,combined-prediction +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.05041126639340747,1,combined-prediction +CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.05354491933842585,1,combined-prediction +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.017202612277053043,1,combined-prediction +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.06011938401742085,1,combined-prediction +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.1908224448921926,1,combined-prediction +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.5465924329208867,1,combined-prediction +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.06473275982466375,1,combined-prediction +OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.14322965816461838,1,combined-prediction +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.13338158444035222,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.03245061239347615,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.07290472502956896,1,combined-prediction +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.39830685111814285,1,combined-prediction +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.052359738817201955,1,combined-prediction +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.01859327882379406,1,combined-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.1909349806372924,1,combined-prediction +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.0464569036947012,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.06581511695815281,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.12185331753342989,1,combined-prediction +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.07762083466304837,1,combined-prediction +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.07610192942622293,1,combined-prediction +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.09905635264223316,1,combined-prediction +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.1463259297634669,1,combined-prediction +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.06323091346400081,1,combined-prediction +CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.04638627931266498,1,combined-prediction +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.2789345794642376,1,combined-prediction +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.030841592897686978,1,combined-prediction +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.05596475248305545,1,combined-prediction +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06060471282793136,1,combined-prediction +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.04420122729936757,1,combined-prediction +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.12717891080253843,1,combined-prediction +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.04420527338606523,1,combined-prediction +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.0591800551988604,1,combined-prediction +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.09319818484469276,1,combined-prediction +COP(=O)(NC(=O)C)SC,0.1023645,0.0041886551049448596,1,combined-prediction +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.06920043917070841,1,combined-prediction +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.1744702003326465,1,combined-prediction +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.061727457073021366,1,combined-prediction +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.043137715833394395,1,combined-prediction +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 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,swiss -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 -Clc1ccc(c(n1)C(=O)O)Cl,0.7812519531298828,swiss -Clc1ccc(c(n1)C(=O)O)Cl,0.7812519531298828,swiss -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 -ClCC[N+](C)(C)C.[Cl-],0.860381470369158,swiss -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.8611255282660666,mazzatorta -OCCn1c(C)ncc1[N+](=O)[O-],0.8764039114257128,mazzatorta -ClCCP(=O)(O)O,0.9066120392542251,swiss -COP(=O)OC,0.9086866261501474,mazzatorta -Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812,swiss -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 -Oc1noc(c1)C,0.9991119005328597,swiss -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 -Nc1ccc(cc1)O,6.286318149278613,mazzatorta -NC(=S)NNC(=S)N,6.303842268414009,mazzatorta -NC(=O)c1cnccn1,6.408762052980724,mazzatorta -OCCO,6.44456130582279,mazzatorta -OC(=O)c1ccc(cc1N)N(=O)=O,6.506215164982792,mazzatorta -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.729846937340625,mazzatorta -OC(=O)CNCP(=O)(O)O,7.180326992327815,swiss -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 +CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48317,swiss +CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.49302,swiss +CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49534,mazzatorta +OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,mazzatorta +COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,mazzatorta +ClC(Cl)Cl,0.50261,mazzatorta +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 +CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,mazzatorta +COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,mazzatorta +CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5203,swiss +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,"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,0.52958,mazzatorta +[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.53134,swiss +COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,mazzatorta +COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.54657,swiss +CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,mazzatorta +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.54739,swiss +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,mazzatorta +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 +Nc1ccc(c(c1)N(=O)=O)N,0.56811,mazzatorta +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,mazzatorta +ClCCl,0.5887,mazzatorta +NC1CCCCC1,0.58987,mazzatorta +COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5994,swiss +COc1cc(Cl)c(cc1Cl)OC,0.60371,mazzatorta +NC1CCCCC1,0.605,mazzatorta +COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,swiss +OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,mazzatorta +ClCCl,0.61908,mazzatorta +O=Cc1ccco1,0.62445,"mazzatorta, swiss" +CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,mazzatorta +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 +ClC(C(Cl)Cl)Cl,0.64343,mazzatorta +COC(=O)c1ccc(cc1)C(=O)OC,0.64372,mazzatorta +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,mazzatorta +CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.65432,swiss +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta +CCCOC(=O)NCCCN(C)C.Cl,0.66747,swiss +CCCCOCC(OCC(O)C)C,0.67269,mazzatorta +ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.70474,swiss +CC1OC(C)OC(C1)OC(=O)C,0.71759,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,mazzatorta +O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,mazzatorta +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,"mazzatorta, swiss" +ClCC[N+](C)(C)C.[Cl-],0.79079,swiss +ClC(Br)Cl,0.79351,mazzatorta +COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.80523,swiss +OC(C(Cl)(Cl)Cl)O,0.81619,mazzatorta +CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241,swiss +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,swiss +Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,mazzatorta +CCOC(=O)C1OC1(C)c1ccccc1,0.84854,mazzatorta +ClCC[N+](C)(C)C.[Cl-],0.86038,swiss +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.86113,mazzatorta +OCCn1c(C)ncc1[N+](=O)[O-],0.8764,mazzatorta +ClCCP(=O)(O)O,0.90661,swiss +COP(=O)OC,0.90869,mazzatorta +Nc1nc(NC2CC2)nc(n1)N,0.93872,swiss +OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,mazzatorta +O=N(=O)c1cccc2c1cccc2,0.95283,mazzatorta +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,"mazzatorta, swiss" +Oc1cccc2c1nccc2,0.98513,mazzatorta +CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,mazzatorta +Oc1noc(c1)C,0.99911,swiss +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,1.01,mazzatorta +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0354,swiss +ClCCP(=O)(O)O,1.0381,mazzatorta +ClCC[N+](C)(C)C,1.0602,mazzatorta +Clc1ccccc1,1.0661,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta +O=C1CCCCCN1,1.1047,mazzatorta +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,"mazzatorta, swiss" +COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,mazzatorta +ClC#N,1.1388,mazzatorta +C#N,1.1471,mazzatorta +BrC#N,1.1518,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta +Oc1ccc(cc1Cl)C(C)(C)C,1.1697,mazzatorta +Oc1ccccc1c1ccccc1,1.175,swiss +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.178,swiss +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1808,mazzatorta +CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894,swiss +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1968,mazzatorta +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.1968,swiss +OC(=O)Cc1cccc2c1cccc2,1.2057,swiss +OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,mazzatorta +FC(Cl)(Cl)F,1.2406,mazzatorta +OC(=O)C(CCP(=O)(O)C)N,1.2638,swiss +CC1=CC(=O)CC(C1)(C)C,1.2952,mazzatorta +COC(=O)Nc1nc2c([nH]1)cccc2,1.3076,swiss +C[N]1(C)CCCCC1,1.3134,mazzatorta +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,mazzatorta +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,swiss +Oc1ccc(c(c1)C(C)(C)C)O,1.3537,mazzatorta +COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.3917,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,1.4097,mazzatorta +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 +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,mazzatorta +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta +Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,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 +c1ccc(cc1)c1ccccc1,1.6212,mazzatorta +NCC(c1ccc(cc1)O)O,1.6321,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta +CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6865,swiss +ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,mazzatorta +O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.7528,swiss +OC(=O)CNCP(=O)(O)O,1.7744,"mazzatorta, swiss" +C[N+]1(C)CCCCC1.[Cl-],1.7907,swiss +COc1ccc(c(c1)OC)N,1.8018,mazzatorta +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 +CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,mazzatorta +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,"mazzatorta, swiss" +Clc1ccc(cc1)Cl,2.0408,mazzatorta +CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,mazzatorta +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.1786,swiss +c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,mazzatorta +ClCC[N](C)(C)C,2.2428,mazzatorta +COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.3023,swiss +CC=Cc1ccc(cc1)OC,2.3212,mazzatorta +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta +COC(=O)c1ccccc1O,2.3661,mazzatorta +CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002,swiss +CCOC(=O)C=C,2.4771,mazzatorta +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 +FC(Cl)(Cl)Cl,2.5406,mazzatorta +C=O,2.731,mazzatorta +C=Cc1ccccc1,2.7365,mazzatorta +CCc1ccccc1,2.741,mazzatorta +CC(c1ccccc1)C,2.7539,mazzatorta +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7557,swiss +CC(=C)C(=O)O,2.8807,mazzatorta +CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.9826,mazzatorta +CN(NC(=O)CCC(=O)O)C,3.0343,swiss +CCCOC(=O)NCCCN(C)C.Cl,3.0348,swiss +ClCCP(=O)(O)O,3.0866,mazzatorta +Oc1ccccc1c1ccccc1,3.1197,swiss +Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,mazzatorta +OC(=O)CNCP(=O)(O)O,3.3122,swiss +Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3388,swiss +CCCOC(=O)NCCCN(C)C,3.6119,mazzatorta +CCOP(=O)O,3.6347,mazzatorta +Oc1ccccc1,3.6552,mazzatorta +[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6854,swiss +CC1CCC(C(C1)O)C(C)C,3.7948,mazzatorta +C=Cc1ccccc1,3.8406,mazzatorta +CCc1ccccc1,3.8431,mazzatorta +CC(c1ccccc1)C,3.8439,mazzatorta +COc1ccc(cc1)N,3.8489,mazzatorta +OCCO,4.0279,mazzatorta +CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,mazzatorta +CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,mazzatorta +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,mazzatorta +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,mazzatorta +O=c1ccc(=O)[nH][nH]1,4.4608,mazzatorta +Oc1ccc(nn1)O,4.4608,swiss +S=c1sc2c([nH]1)cccc2,4.4843,mazzatorta +C[N+]1(C)CCCCC1.[Cl-],4.5703,swiss +CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta +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,"mazzatorta, swiss" +OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta +CCOc1ccc(cc1N)NC(=O)C,6.101,mazzatorta +Nc1ccc(cc1)O,6.2863,mazzatorta +NC(=S)NNC(=S)N,6.3038,mazzatorta +NC(=O)c1cnccn1,6.4088,mazzatorta +OCCO,6.4446,mazzatorta +OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,mazzatorta +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,mazzatorta +OC(=O)CNCP(=O)(O)O,7.1803,swiss +ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,mazzatorta +COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],7.5319,mazzatorta +O=C1OC(=O)c2c1cccc2,8.0005,mazzatorta +CCCOC(=O)c1ccc(cc1)O,8.3241,mazzatorta +OCC(C1OC(=O)C(=C1O)O)O,8.8233,mazzatorta +CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,mazzatorta +O=C1CCCCC1,9.2722,mazzatorta +OC(=O)C=CC(=O)O,9.3132,mazzatorta +COC(=O)c1ccc(cc1)O,9.8589,mazzatorta +COC(=O)c1ccccc1C(=O)OC,10.3,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,10.508,mazzatorta +P12P3P1P23,11.881,mazzatorta +OCCO,14.822,mazzatorta +OCCO,16.111,mazzatorta +CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,mazzatorta +OCC(C1OC(=O)C(=C1O)O)O,17.323,mazzatorta +[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,mazzatorta +O=C1NS(=O)(=O)c2c1cccc2,19.663,mazzatorta +CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,mazzatorta +CCOC(=O)c1ccccc1C(=O)OCC,19.956,mazzatorta +OC(=O)c1ccccc1N,20.06,mazzatorta +OCCO,32.223,mazzatorta +OCC(CO)O,74.739,mazzatorta 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 @@ -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 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,0.08332310268057162 -COP(=O)(SC)N,0.002054854991717517,0.0020548549325897737 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,0.0016527259802523342 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.003445751195813495,0.0033630532459809582 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,0.004149211896481245 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004713372383210075,0.0039030031199302137 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,0.004681695305160139 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005274306112287868,0.0035601567181414275 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,0.0636200517424888 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,0.005601648122412352 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,0.023779877474022784 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,0.006820319575237628 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,0.00920904883059355 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,0.008508644649457775 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,0.01228727229779905 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,0.009886227162529472 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,0.003100456591840454 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,0.04157699893895499 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,0.12545469800745823 -COP(=O)(OC=C(Cl)Cl)OC,0.010068978612765365,0.010408382170442241 -CCCSP(=O)(SCCC)OCC,0.011141416681473747,0.006065882533527741 -CNC(=O)CSP(=S)(OC)OC,0.011450010084732691,0.000872381733741038 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.011992948803251567,0.01642869699075557 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,0.010428101697378017 -N#Cc1c(Cl)cccc1Cl,0.014533918736325764,0.0186034162597095 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.08141821878808377 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,0.05030195369030707 -ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,0.01616065190994549 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01672571818640967,0.05707983190600125 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,0.017185417014945824 -OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,1.2637552440957067 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,0.016680921188449865 -OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,0.0947069010825298 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.022450559378137468,0.04835505096829608 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,0.02072868120754643 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,0.4023390123323988 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026276896280264014,0.007293179580314936 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.026692119922880408,0.0068777238395693234 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.030365547751564796,0.005938151689011985 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,0.08196801536106943 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,0.042646674541424644 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,0.036799624938222635 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03400568081866287,0.20067507097305953 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,0.15527684755838006 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.08469772512288609 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.03544887229174679 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,0.1242747128033579 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,0.045407278177700156 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.04569504751402555,0.009139009427670286 -CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,0.23778815168220852 -CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,0.03036190470594063 -CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,0.014357399945172603 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,0.17867678986550448 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,0.27357274077439286 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05203825886364726,0.05161859628615915 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,0.16893203350457175 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,0.23816840526513422 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,0.060497742776698574 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152148673385627,0.05706818624978773 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06360487171247954,0.06009909138187043 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,1.605986191473768 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,0.10157735340683115 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06690994773808298,0.19325167158375256 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,0.06773123883198195 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,0.05590140200157206 -CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,0.06393266242893511 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,0.062106180868884746 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,0.5473855891134007 -COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,0.05166319030658296 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.08272375649019124 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,0.41719152837532353 -Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,0.9387196585948812 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.10391366164191661,0.09203781459712614 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,0.14653013191720715 -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,0.11151045388522976 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,0.011395676083924233 -CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,0.04636428436773443 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,0.034848813981213346 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,0.05350296944357954 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,0.13731668655832788 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,0.03634528529867737 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,0.0038990829980641837 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,1.6952764753748983 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.1560686482307559,0.14982590230152565 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,0.15801924849469393 -Cc1cccc2c1n1cnnc1s2,0.16381576159162972,0.1373938645607217 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,0.08430066662269543 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,0.13747135609511818 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.1697708869122168,0.06904967382858089 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,0.3034972489425892 -CN1CN(C)CSC1=S,0.18486987933542975,0.027422365728598172 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,0.24799169923196304 -CNC(=O)Oc1cccc2c1cccc2,0.1878529324240324,0.2991731924668564 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,0.2098341392275743 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,0.22201922216305578 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.21976935578028234,0.06424027322808253 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.22010285589875195,0.041269285481015994 -CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,0.22939978025412716 -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,0.39446112244793224 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,0.9318343693812976 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,0.0186990521567307 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,0.05492821614526029 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,0.04432099700732809 -COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,1.3076226134187396 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,0.4315900691721648 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,0.4553054263341003 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.44864352207850955,0.4774244272684517 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,0.06546156290207059 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,0.07465930346752149 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.6205388929259232,0.2603236331298995 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,0.31203800675365617 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.9419645496713847,0.5651787298028309 -ClCCP(=O)(O)O,1.0381053884590363,0.9066120392542251 -CC(OC(=O)Nc1cccc(c1)Cl)C,3.510237115113031,0.14040948460452124 -OC(=O)CNCP(=O)(O)O,5.914602135360638,5.559726007239 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 -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 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0001312648375209092,0.0009393540815108845,1 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,0.030320302552666413,1 -CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,0.002904296720614731,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264,0.004705691894690802,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717,0.0031198946651464694,1 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0002625296750418184,0.0009393540815108845,1 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,0.016349996939185575,1 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000328162093802273,0.00023577843419090474,1 -CCSCCSP(=S)(OCC)OCC,0.00036442614798427517,0.002759857629239433,1 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0005137200498000217,0.0008261557263644955,1 -CNC(=O)ON=CC(SC)(C)C,0.0005255875464343458,0.0394300510866583,1 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006100854842019096,0.0005942117597564336,1 -CCSCSP(=S)(OCC)OCC,0.0006144925612602997,0.0013675281812878628,1 -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.0006203550142861557,0.7144075963289822,1 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000656324187604546,0.0009393540815108845,1 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0006588923229380624,0.0008687145669203877,1 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0006696708996117783,0.0008952202189140214,1 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.0007052459522690667,0.04147328692582911,1 -COP(=O)(SC)N,0.000708570686799144,0.33442367385922134,1 -CCSCCSP(=S)(OCC)OCC,0.0008017375255654054,0.0029306716037033644,1 -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.0008571117562305596,0.6096639268673245,1 -CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,0.0119018935050396,1 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.0009498211030948742,0.03193259568430547,1 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.001017899767409903,0.0008952202189140214,1 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183220720957982,0.09587934918066965,1 -CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,0.011977939066676569,1 -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,0.0011109849279118543,0.030023844212028958,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924,0.02189964718237587,1 -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(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442007505168395,0.02324515370361023,1 -CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476216329334154,0.10541114923752212,1 -CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015395577035464635,0.008933340243284798,1 -COC(=O)C=C(OP(=O)(OC)OC)C,0.001561466365033004,0.05630681195605883,1 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973,0.00998805136771544,1 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,0.015728201435628045,1 -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377077252927285,0.00013082348029644925,1 -CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984,0.004845236789812529,1 -CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020164586039868883,0.010849425248724263,1 -COP(=O)(SC)N,0.002054854991717517,0.33442367385922134,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,0.010561978243550603,1 -S=C1NCCN1,0.0022514113902230405,6.303842268414008,0.14285714285714285 -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,0.002290749011702154,0.0017566214091597164,0.11827956989247312 -S=C1NCCN1,0.0024471862937206963,6.303842268414008,0.14285714285714285 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849,0.013342851700514885,1 -COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0026615073878255148,0.0012344748927784325,1 -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,0.0027774623197796356,0.04161465926335706,0.1348314606741573 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,0.012560097152432495,1 -CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029165972759564764,0.007657588282036417,1 -C1CCN2C(C1)C1CCCCN1CC2,0.002933359023382885,0.16703078340793057,1 -C1CCN2C(C1)C1CCCCN1CC2,0.002984821462389602,0.16703078340793057,1 -CCCCSP(=O)(SCCCC)SCCCC,0.003974424546249488,0.1504496631045886,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452,0.011073447351926287,1 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,0.020215395668456124,1 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,0.04995900954278815,1 -Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.004173898399328111,0.1093606955215401,1 -Clc1cccc(n1)C(Cl)(Cl)Cl,0.00433075312836283,0.0664943030028045,0.13043478260869565 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,0.004511229623452476,0.0348345939452587,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353,0.010714479147398627,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672,0.010980300528105117,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,0.008165508970666315,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,0.03481040749532821,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.004971041792562443,0.011146277874077666,1 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.005005200069191886,0.006725562763289336,1 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,0.005193343612552968,0.03818729902070168,1 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,0.001847030797857757,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698,0.011073447351926287,1 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,0.0072971278933458734,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,0.24428343783187767,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859,0.008071940830053378,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,0.08859636009379407,1 -COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.006342219438128827,0.3094692255753645,1 -ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,0.006347661308292605,0.01655335793163268,1 -COP(=O)(SC)N,0.006377136181192296,0.045296304153967855,0.13333333333333333 -CCP(=S)(Sc1ccccc1)OCC,0.006414179135682054,0.003722191492864322,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122,0.011073447351926287,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,0.049047172630179624,1 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,0.0067481385934503825,0.07806475331674674,1 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,0.05460021012041988,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056,0.0029602477287608174,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,0.05356866802000862,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,0.018322295358547312,1 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,0.00036386924695734017,1 -Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074288460468996,0.48191774605001353,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,0.007657523838454347,0.08859636009379407,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,0.01255029551403124,1 -Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007943029289634557,0.014438054300148512,1 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.008030092258753932,0.011338986062901048,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793,0.021687531960393556,1 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,0.017844597124334886,1 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.008246440044818412,0.05907193607395852,1 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.008805487227420639,0.16464376372059966,1 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,0.024139165440739862,1 -COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364,0.027361947682508048,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,0.022894519521138888,1 -c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,0.12605015112782628,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,0.07530660632375387,1 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,0.010111728942243584,0.18296746014371312,1 -COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365,0.027361947682508048,1 -CCSC(=O)N1CCCCCC1,0.010677920910561842,0.1420990237195984,1 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,0.058687722933369206,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.010985502766340648,0.07572819478774503,1 -CCCSP(=O)(SCCC)OCC,0.011141416681473747,0.005788126717953556,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,0.16129123255733774,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.011824026606519262,0.22030867390239214,1 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.012016729209736626,0.022496877806644597,1 -S=C1NCCN1,0.012235931468603481,6.303842268414008,0.14285714285714285 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012287924553322883,0.05189799091313671,1 -CN1CCC(CC1)C1CCN(CC1)C,0.012988179839533329,0.11626874970227083,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,0.013290157156772887,0.043440290068252216,1 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,0.08089999015583163,1 -COP(=O)(NC(=O)C)SC,0.013648831720059621,0.01603420284847195,1 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.013712205220154254,0.05218409380418495,1 -CCN(C(=O)SCC)C1CCCCC1,0.013930451940080113,0.10603844418623201,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.014397200032537671,0.16269252962824168,1 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,0.1493882391935513,1 -N#Cc1c(Cl)cccc1Cl,0.014533918736325764,0.07166060251297335,1 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.014642051620845831,0.0005942117597564336,1 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958135679074535,0.05648294085533073,1 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.0678327800715719,1 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,0.015081279803436631,0.09331510618768761,1 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,0.12327721586222236,1 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,0.051356609948269835,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742,0.020383124560822165,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,0.18549608847080756,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,0.01216124318722561,1 -CN1CCC(CC1)C1CCN(CC1)C,0.019100264469901956,0.15374244717438296,1 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,0.05408292051478764,1 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,0.07632294114171351,1 -OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,0.0399652589799207,1 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,0.15445645494051066,1 -CCP(=S)(Sc1ccccc1)OCC,0.020298035239500172,0.002754326808265995,1 -ClC=C,0.020800592400871575,0.04595842510750215,0.14285714285714285 -Clc1cccc(c1)c1ccccc1,0.021202965065040626,0.1352285536055998,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.021299248640797082,0.02247265000158328,1 -CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,0.011977939066676569,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,0.1232662493071642,1 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,0.09740277479679331,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,0.041009690437328015,1 -CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447,0.051165604885929104,0.16666666666666666 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,0.031079812793433585,1 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,0.14426832315094906,1 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.023460058312320942,0.369466939624125,1 -CCNc1nc(NCC)nc(n1)Cl,0.024794616275543167,0.021316557238817504,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.02487724874434851,0.02323272314653561,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.05083711820179249,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,0.12628718875372724,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,0.08860938474145841,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527,0.12641058047221496,1 -CCNc1nc(NCC)nc(n1)Cl,0.026282293252075754,0.07780743018432164,1 -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026531991066147967,0.05646245319768563,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,0.10088477692803749,1 -CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.027053999376946393,0.6380027934805974,1 -CSCC(=NOC(=O)NC)C(C)(C)C,0.027483045022449526,0.029438466688171353,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919,0.024234096209191043,1 -CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.02764719470135984,0.07890874815143262,1 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.027758250773633555,0.142247474970479,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,0.02778703580061686,0.02381165262416268,1 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.02821118623185781,0.06400593479605718,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758,0.06797949317882583,1 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,0.02848365588181601,0.0689459121736827,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,0.01285055734967491,1 -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,0.14860201500770867,1 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,0.57695845139982,1 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614325062739264,0.2832573792096585,1 -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.03201059303080734,0.08614003067869859,1 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.03228091610123117,0.02898082429359809,1 -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,0.03269690443692089,0.21141397929967962,1 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,0.17738294181594516,1 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,0.04815264437273454,1 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,0.04261363346757391,1 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,0.2942994099520108,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216,0.09882354692414844,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353,0.06962158879997161,1 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.03408246361134649,0.13262968511235923,1 -ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.034377949341570596,0.32963878644864847,0.42857142857142855 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034764112883573416,0.16021803876523436,1 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.03566479582586673,0.0033372571615199595,1 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.03679735812631385,0.04044424911778916,1 -CC(Cc1ccccc1)N,0.036980547196719206,0.15298008942484267,1 -CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.0375078950368263,0.16811251283481254,1 -Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.037546481605565646,0.2093085161156731,1 -CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,0.03773457509937652,0.003947387860828739,1 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,0.018695785718636188,1 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.02067135597373708,1 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,0.03914162418169542,0.09184075863798795,1 -CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,0.039841737145637234,0.007638665240055393,1 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.11851229785685428,1 -CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.041042640567373466,0.006725562763289336,1 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,0.01244898356693107,1 -ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.04297243667696324,0.32963878644864847,0.42857142857142855 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,0.135992755390313,1 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149,0.019762932791303964,1 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.04563372244789605,0.17688013246322926,1 -ClCC=CCl,0.045958425107502164,0.0742053426494004,0.14285714285714285 -CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.046003238627999404,0.13903555779637022,1 -CCCN(C(=O)SCC)CCC,0.047538995974292175,0.03568739809152346,1 -CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,0.0387394680026393,1 -CN(C(=S)SSC(=S)N(C)C)C,0.04887018780459644,0.051165604885929104,0.16666666666666666 -Cc1cccc(c1O)C,0.04911414454620167,0.2990053132281964,1 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050108966959550236,0.2040829902451164,1 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,0.026552818063037695,1 -CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.05056765552287047,0.2576640422648569,0.21875 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,0.00947421966200617,1 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,0.06031770103514649,1 -CNC(=O)Oc1cc(C)c(c(c1)C)C,0.05174850433885335,0.08220731490776746,1 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,0.051179522110690205,1 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,0.00947421966200617,1 -O=N(=O)c1ccc(c(c1)N)C,0.05257947683683445,0.2130456994423962,1 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,0.08848370769665356,1 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436074592710235,0.04339969605964679,1 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05375006811431045,0.3416422958308449,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186,0.04775054042433673,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,0.0882738484824748,1 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,0.3448543217147861,1 -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,0.1418188285865031,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,0.032070039079003125,1 -CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.05583516191627437,0.08304633486416381,1 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.056422615793681234,0.04201701712817465,1 -CNC(=O)Oc1cccc(c1)N=CN(C)C,0.056495719658295813,0.08543967286780094,1 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,0.056582904287311254,0.0760610772949622,1 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,0.06524247107291589,1 -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058364575374860554,0.07462370481313495,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.02239458456128216,1 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,0.04246445180870021,1 -CNC(=O)ON=C(SC)C,0.061648442359631114,0.02965108174786982,1 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.06174515112035177,0.030447515039680465,1 -CCNc1nc(SC)nc(n1)NC(C)(C)C,0.06214876624755196,0.0764957405369865,1 -CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184,0.051165604885929104,0.16666666666666666 -[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.06245761469536169,0.23539870476616265,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,0.06346841632986405,1 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,0.048329611043453576,1 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,0.9871399288405841,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.06453419527613821,0.20114055010294407,1 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,0.054230294082185056,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,0.040528628452314384,1 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,0.0400926736559006,1 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,0.06738207410701946,1 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.0664943030028045,0.004330753128362828,0.13043478260869565 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,0.04160579288164088,1 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,0.12059148862626623,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,0.18894976588375237,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,0.039897050062012586,1 -CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.07234386441112595,0.37000179744555806,1 -Nc1ccc(cc1)Cl,0.07250833532306657,0.17342070934363113,1 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987,0.0459174084353172,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,0.0639912743902412,1 -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,0.1920790850026332,1 -CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.07537743365466734,0.30320218104074037,1 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.07591497971688389,0.10916794690519636,1 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,0.05887962606246405,1 -CCSC(=O)N1CCCCCC1,0.07907000434271044,0.1420990237195984,1 -CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.08001387248515598,0.5422932490073515,1 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.08101639130242413,0.1649358203743006,1 -ClCCP(=O)(O)O,0.08304843107672291,2.424380344082731,1 -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.0832475217878744,0.19354884508408218,1 -CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08392957349588569,0.18727220561469346,1 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,0.07205142115160633,1 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.06511854133132516,1 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,0.08603044408485085,0.009979530982780172,1 -CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.08894826507859208,1.144357215930057,1 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,0.06989004489788962,1 -COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.08959030532555236,0.15048437937513895,1 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,0.06563526849047481,1 -Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,0.1456955513263534,1 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.09027148189044054,0.04785917219329116,1 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.09163218547527233,0.3441994467725427,1 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,0.13723522769182628,1 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,0.3200955745826286,1 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.09362507489225783,0.049819983746996574,1 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.09868947363194906,0.11320935441784255,1 -NC(=N)NCCCCCCCCCCCCOC(=O)C,0.10160268068512719,0.713383542089078,1 -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,0.10172294366080416,0.2884908443749386,0.12658227848101267 -[O-][N+](=O)c1cnc(n1C)C,0.10628650675790867,0.25583359344399015,1 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.10642121227099519,0.8110931516114431,1 -CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.10827828411229923,0.060150877044639596,1 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.10827828411229923,0.06391354072273552,1 -ClCC(=O)N(c1ccccc1)C(C)C,0.10865048725491992,0.14063355647533457,1 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,0.055855601003025876,1 -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,0.6030561295372162,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,0.07874258062509669,1 -Oc1ccc(c(c1)C)C,0.1145996706078039,0.14058064499529827,1 -N#Cc1c(N)nc(nc1N)NC1CC1,0.11566455596376966,0.0671588260211166,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,0.07264693165285359,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.1185590456888386,0.10968410897370563,1 -Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.1185642260256668,0.3488361590116861,1 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469,0.06325306833995115,1 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.1193036069506878,0.07647943573166908,1 -COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.11937399144446861,0.15938750502122703,1 -CCCCc1c(=O)nc([nH]c1C)NCC,0.1194525860672606,0.13601548650468212,1 -CNC(=O)ON=C(SC)C,0.12329688471926223,0.019043488181468577,1 -CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.1253592168358431,0.16058478564428405,1 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,0.34245069872781153,1 -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992280391195832,0.8110931516114431,1 -CCCN(C(=O)SCC)CCC,0.13205276659525605,0.06906850635347721,1 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,0.024048983960135852,1 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127,0.35545219964034264,1 -OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.13506940531624406,0.09325300787311752,1 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,0.8007493146491557,1 -O=C(Nc1cnns1)Nc1ccccc1,0.13620822278144273,0.08031296188431028,1 -ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.1366262742927664,0.01695886379908282,1 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,0.07765239200013897,1 -CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.13990757146198934,0.2090948708768445,0.5862068965517241 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,0.04466802484258431,1 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136381415796706,0.23276538536699015,1 -ClC(=C)Cl,0.14441434207714035,0.010177007878307786,0.1 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,0.5073265138326565,1 -CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14692519722320194,0.24556842297038736,1 -c1ccc(cc1)Nc1ccccc1,0.14773454395291782,0.48409780026481714,1 -COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.14816176662421726,1.0038894881647953,1 -c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,0.06053075972454769,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.15013314047110002,0.017720839447182994,1 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.1513509494941276,0.025399859207357336,1 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.15245767876475944,0.06053667496108435,1 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,1.224432087935241,1 -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.15327033840680634,0.10122954702097303,1 -COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.15431812608561873,0.38732816429606964,1 -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.15549919159080278,0.016427144246218724,1 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.15642453685164498,0.7353871066554781,1 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,0.14258833778495594,1 -CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.1603572605822803,0.18868594261143684,1 -Cc1cccc2c1n1cnnc1s2,0.16381576159162972,0.6851471667728956,1 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293,0.5248637450337764,1 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,0.35545219964034264,1 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1687700797289615,0.031597288914811124,1 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,0.1270677771191105,1 -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,0.022002424130460663,1 -COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.1734054330003024,0.27706226280243773,1 -CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.1751969016077557,0.19506513302817866,0.4 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,0.18686850946296205,1 -COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.17965983350851364,0.11878355690291638,1 -c1ccc(cc1)Nc1ccccc1,0.1831908345016181,0.2809891238813933,1 -CN1CN(C)CSC1=S,0.18486987933542975,0.040377923983948856,0.16666666666666666 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,0.07277588371973029,1 -O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.1866762157041476,0.10265714109290516,1 -CNC(=O)Oc1cccc2c1cccc2,0.1878529324240324,0.13059631278321485,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,0.142337016902528,1 -COP(=O)(NC(=O)C)SC,0.1910836440808347,0.01603420284847195,1 -OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.19506513302817866,0.17519690160775567,0.4 -OC(=O)C(Cl)(Cl)C,0.1970361896096669,0.42676977936996974,0.125 -c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,0.06053075972454769,1 -Nc1ccc(c(c1)N)O,0.2013846888993215,0.6976394362438932,1 -O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20422574060250331,0.3749650612729717,1 -ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058487877925733,0.3814418917881575,1 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,0.05784177240937466,1 -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902317939829427,0.7237798298552831,1 -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22374845318219344,0.2149499838579308,1 -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22461542255370148,0.6782252254224121,1 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.2389478027971563,0.06436113994662118,0.21875 -CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,0.05797512153929558,1 -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,0.1194525860672606,0.14814814814814814 -C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.24800936112986982,0.19013970584234022,1 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,0.21532428756816943,1 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,0.10104185355147247,1 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,0.10495954737172976,1 -ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.2732525485855328,0.015157957101805187,1 -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.27784628232227476,0.06436113994662118,0.21875 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,0.055344746560950404,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,0.07713406742523517,1 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,0.3350153436602428,1 -COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.2989300503468667,0.4105408249862013,1 -CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133493788161053,0.3808470469587571,1 -CNC(=O)Oc1cc(C)cc(c1C)C,0.30635114568601185,0.0976602822721586,1 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,0.19212808361152056,1 -OC(=O)CCl,0.317470328693963,0.1630859508654308,1 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,0.07976114599708196,1 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.33750750616693714,8.335917849904947,0.6216216216216216 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.34563108073944815,0.08634724402138849,1 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573,0.10641333146048552,1 -OC(=O)C(Cl)(Cl)C,0.3497269961122948,0.42676977936996974,0.125 -Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.35125671098854394,0.07554116271775944,1 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561,0.05298039495100552,1 -N=C(NC(=N)N)NCCc1ccccc1,0.35564719019232227,0.4293116814818228,1 -COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.36163948246786254,0.12900055509999012,1 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,0.2666090555504209,1 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,0.1741052713034425,1 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,0.06530531261415101,1 -COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,0.08503054904294756,1 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.3961177430023906,0.13425870370019663,1 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,0.12324532538914809,1 -NCCNc1cccc2c1cccc2,0.4241543329029509,0.23852536609869093,1 -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,0.06507172681898275,1 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,0.18762505282704417,1 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,0.1582577446590667,1 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,0.04044915666609474,1 -CCSC(=O)N(CC(C)C)CC(C)C,0.4600420791288938,0.03228951683176119,1 -Cc1cc(N)c(cc1C)C,0.46595489467866197,0.06597029300388296,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.46919094173712006,0.06314263015489453,1 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,0.12305192134429824,1 -CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.49533572071941767,0.15296953131716254,1 -OC(=O)C(Oc1cccc(c1)Cl)C,0.4984573741185779,0.031571537397910326,1 -COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.4994850207500349,0.3915748574119684,1 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.5120902983161549,0.5490084227192451,1 -COc1c(Cl)ccc(c1C(=O)O)Cl,0.520273850439093,0.27032818788451163,1 -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,0.09022939400978072,1 -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,0.5295750507618869,0.32043182213812477,1 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.546052144921948,0.05128735297771426,1 -CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.5466515334085721,0.07979167550031513,1 -Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.5482080783455129,2.226070226693587,1 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,0.14061208442890083,1 -Nc1ccc(c(c1)N(=O)=O)N,0.5681125108300529,0.407842963979915,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.5690227874227859,0.10229430897526087,1 -NC1CCCCC1,0.5898716318329822,0.27111140054462934,1 -COc1cc(Cl)c(cc1Cl)OC,0.6037074787089276,0.14551736437093893,1 -NC1CCCCC1,0.6049965454697254,0.27111140054462934,1 -OC(=O)C1C2CCC(C1C(=O)O)O2,0.6177415369409439,0.3762966519177018,1 -CN(C(=O)Nc1ccc(cc1)Cl)C,0.6292491939569526,0.05314085450837755,1 -COC(=O)c1ccc(cc1)C(=O)OC,0.6437193589585136,0.6359402307400387,1 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.6459733503975151,0.039780209619230206,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,0.1510565040147731,1 -CCCCOCC(OCC(O)C)C,0.6726932978936081,0.7345230884100764,1 -CC1OC(C)OC(C1)OC(=O)C,0.7175892491582392,0.1016026806851272,0.14285714285714285 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013,0.43725287577182737,1 -COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.7529208210920754,0.43020251605384513,1 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.7543614918373561,0.11072031885625554,1 -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,0.3433567591603662,1 -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.8431459792705229,0.402820671344419,1 -CCOC(=O)C1OC1(C)c1ccccc1,0.8485352051922984,0.1653576500580577,1 -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.8611255282660666,0.1563339051142994,1 -OCCn1c(C)ncc1[N+](=O)[O-],0.8764039114257128,0.05770780251062409,1 -COP(=O)OC,0.9086866261501474,0.11612790576142619,1 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.9419645496713847,0.21199123476247797,1 -OCCNc1ccc(cc1OCCO)N(=O)=O,0.9453881078267568,0.9356572196349415,1 -O=N(=O)c1cccc2c1cccc2,0.952831491808421,0.1614476326965743,1 -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,0.4457496787338429,1 -Oc1cccc2c1nccc2,0.9851335765350275,0.721989181638648,1 -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.9949124950582696,0.8759044368876665,1 -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,1.009963174498295,0.18540142003081284,1 -ClCCP(=O)(O)O,1.0381053884590363,2.9662351498622144,1 -ClCC[N+](C)(C)C,1.0602168942789227,1.7717264844452583,1 -Clc1ccccc1,1.0661274430976688,0.09347672424517633,1 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188,0.021360738953880024,1 -O=C1CCCCCN1,1.10465364954589,0.11720225163340323,1 -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,0.2509122725796672,1 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.119409718240544,0.01608733804096794,0.12121212121212122 -Oc1ccc(cc1Cl)C(C)(C)C,1.1697007223226876,0.11220135445041438,1 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1807966969350603,0.15177727689808973,1 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1967534090558043,0.16001530012602447,1 -OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093346835379808,1.319500758990477,1 -CC1=CC(=O)CC(C1)(C)C,1.295160023171064,0.11315631785675133,1 -C[N]1(C)CCCCC1,1.3133857473480115,1.7551096434605418,1 -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3277652171188237,1.387743406118009,1 -Oc1ccc(c(c1)C(C)(C)C)O,1.3536524792656537,0.22216113939448204,1 -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,1.4097112541302337,20.11975049013973,1 -CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.504675539130048,0.37909491054043404,1 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148,0.7284064393720566,1 -Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.531109972815908,0.0995408783900811,0.3333333333333333 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,0.10755408570863038,1 -c1ccc(cc1)c1ccccc1,1.6211890708511503,0.26000708215571994,1 -NCC(c1ccc(cc1)O)O,1.6320834707547616,0.6023190083757878,1 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,0.35545219964034264,1 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.743505808935165,0.17719995498834726,1 -OC(=O)CNCP(=O)(O)O,1.7743806406081915,0.700841565636653,0.16666666666666666 -COc1ccc(c(c1)OC)N,1.8018201517132568,0.4406371111426593,1 -CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.913681483026602,1.0116079695709865,1 -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,0.14062735149788871,1 -C=Cc1ccccc1,2.021140457067712,0.5581719843674564,1 -Clc1ccc(cc1)Cl,2.0407891160090657,0.058396786076860684,1 -CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556100397968727,0.4824557089800792,1 -c1ccc(cc1)c1ccccc1OCC1CO1,2.209744922072461,0.47297048589951723,1 -ClCC[N](C)(C)C,2.2427665071284903,1.1121371793371502,1 -CC=Cc1ccc(cc1)OC,2.3211612715861247,1.2223687229695321,1 -CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,0.07885333594015259,1 -COC(=O)c1ccccc1O,2.366127776683809,0.6131172056131932,1 -CCOC(=O)C=C,2.477130986890983,0.160637047130486,1 -C=Cc1ccccc1,2.736460951374337,0.48345391227477846,1 -CCc1ccccc1,2.741016342485753,0.12025839466555979,1 -CC(c1ccccc1)C,2.7539366734341955,0.12179927831297671,1 -CC(=C)C(=O)O,2.8807316686731115,9.313172081918692,0.14285714285714285 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.982590173767195,0.10106093503191066,1 -ClCCP(=O)(O)O,3.0866333550182015,2.424380344082731,1 -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.127347059508829,0.11793510219271723,1 -CCCOC(=O)NCCCN(C)C,3.611885866531256,0.24217162746131807,1 -CCOP(=O)O,3.6347465046005896,0.003842329850641841,1 -Oc1ccccc1,3.655248831064175,0.5726822872379717,1 -CC1CCC(C(C1)O)C(C)C,3.7948308388559964,7.011629148921578,1 -CCc1ccccc1,3.843074459567654,0.11981018705088699,1 -CC(c1ccccc1)C,3.8438632722857955,0.1197379646857681,1 -COc1ccc(cc1)N,3.8488877932280037,0.36732614842795186,1 -OCCO,4.027850816139244,8.499181435776759,1 -CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.047856676081442,0.3479573670205783,1 -CCCOC(=O)c1cc(O)c(c(c1)O)O,4.071644352421931,0.7702810499269743,1 -CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.230630449818821,0.43643913496013176,1 -COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.308389780762046,0.411182841264013,1 -S=c1sc2c([nH]1)cccc2,4.484270077422418,0.10787015001421449,1 -CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,0.08345354088958273,1 -Oc1ccccc1c1ccccc1,5.875192118782284,0.2214370368151079,1 -OC(=O)CNCP(=O)(O)O,5.914602135360638,0.700841565636653,0.16666666666666666 -CCOc1ccc(cc1N)NC(=O)C,6.1010029534002825,0.3233024548760301,1 -Nc1ccc(cc1)O,6.286318149278613,0.612495359780696,1 -NC(=S)NNC(=S)N,6.303842268414009,0.004069924087402051,0.14285714285714285 -NC(=O)c1cnccn1,6.408762052980724,0.027758250773633534,0.10526315789473684 -OC(=O)c1ccc(cc1N)N(=O)=O,6.506215164982792,0.5563741830253752,1 -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.729846937340625,0.6908804048917031,1 -ClCC(=O)c1ccc(cc1)NC(=O)C,7.465334624174738,0.20790177229212267,1 -O=C1OC(=O)c2c1cccc2,8.000509872156579,0.6713795852396433,1 -CCCOC(=O)c1ccc(cc1)O,8.324062177858794,0.6396720070179559,1 -OCC(C1OC(=O)C(=C1O)O)O,8.82332300652517,1.4097112541302337,0.17647058823529413 -CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.919866912731305,0.21304859946913612,1 -O=C1CCCCC1,9.272184465524795,1.272174495388276,1 -OC(=O)C=CC(=O)O,9.313172081918696,2.8807316686731115,0.14285714285714285 -COC(=O)c1ccc(cc1)O,9.858865736182537,0.46643220721186857,1 -COC(=O)c1ccccc1C(=O)OC,10.299509743336218,0.5164877342007698,1 -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,10.50761860949369,0.3375075061669371,0.6216216216216216 -OCCO,10.633526154607605,18.100227209506496,0.2 -OCCO,16.111403264556976,12.098739817238384,0.2 -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727105323218392,0.5487265062934492,1 -OCC(C1OC(=O)C(=C1O)O)O,17.323010613197102,13.375187084226921,0.23076923076923078 -[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.900880706433757,0.1311146954310952,1 -O=C1NS(=O)(=O)c2c1cccc2,19.66323569952698,0.30457294474070207,1 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.866710908558982,0.4802563354164847,1 -CCOC(=O)c1ccccc1C(=O)OCC,19.95615854702247,0.2835725804367756,1 -OC(=O)c1ccccc1N,20.060380944519448,0.6470696879448438,1 -OCCO,32.22280652911395,8.499181435776759,1 -OCC(CO)O,74.73899985905678,5.776891986788403,1 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 @@ -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,0.0001361095787305931,0.030320302552666413,1,mazzatorta-prediction -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719490734748,0.01643167623693211,1,mazzatorta-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,0.000277363084031507,0.0031106867605998826,1,mazzatorta-prediction -CCSCSP(=S)(OCC)OCC,0.0006144925543928096,0.0016300938762789745,1,mazzatorta-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,0.0008728063120409454,0.011316358861878211,1,mazzatorta-prediction -CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,0.011977939066676562,1,mazzatorta-prediction -COP(=O)(SC)N,0.0020548549621536454,0.33442367385922134,1,mazzatorta-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,0.00998805136771544,1,mazzatorta-prediction -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,0.010714479147398627,1,mazzatorta-prediction -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211972577347,0.019680297281264553,1,mazzatorta-prediction -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004713372383210075,0.011073447351926287,1,mazzatorta-prediction -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049417895576815835,0.001847030797857757,1,mazzatorta-prediction -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005274306112287868,0.008291760373156038,1,mazzatorta-prediction -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648043851348,0.24428343783187767,1,mazzatorta-prediction -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.006200913183680908,0.02586178816777326,1,mazzatorta-prediction -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,0.04857785280417766,1,mazzatorta-prediction -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319665576013,0.053520026725304856,1,mazzatorta-prediction -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,0.05383943932906067,1,mazzatorta-prediction -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105098020530036,0.021687531960393556,1,mazzatorta-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.007818698763639501,0.03520125762569349,1,mazzatorta-prediction -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,0.017635466228081265,1,mazzatorta-prediction -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.008855868434313272,0.018612600873944365,1,mazzatorta-prediction -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.009706945232441807,0.00036386924695734017,1,mazzatorta-prediction -CCCSP(=O)(SCCC)OCC,0.010068539755671456,0.0061411247977180205,1,mazzatorta-prediction -COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,0.027361947682508048,1,mazzatorta-prediction -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.012455788330375379,0.1493882391935513,1,mazzatorta-prediction -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0139433514779606,0.09304673991992557,1,mazzatorta-prediction -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.0678327800715719,1,mazzatorta-prediction -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,0.06017129137104992,1,mazzatorta-prediction -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,0.010980300528105117,1,mazzatorta-prediction -N#Cc1c(Cl)cccc1Cl,0.016568667498017633,0.07075139304586898,1,mazzatorta-prediction -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,0.01285055734967491,1,mazzatorta-prediction -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416989653705,0.053693231227279314,1,mazzatorta-prediction -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.018038670157326797,0.050018494066167395,1,mazzatorta-prediction -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,0.08041755256984288,1,mazzatorta-prediction -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.020087610909726116,0.05083350716627104,1,mazzatorta-prediction -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02048398681663214,0.06797949317882583,1,mazzatorta-prediction -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,0.02790918990194414,1,mazzatorta-prediction -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,0.13042675416012312,1,mazzatorta-prediction -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.050114646105433334,1,mazzatorta-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025427825579407606,0.1289044314301482,1,mazzatorta-prediction -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,0.10094161018484414,1,mazzatorta-prediction -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.025750915471868897,0.022838553346053694,1,mazzatorta-prediction -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.026997497601947272,0.15445645494051072,1,mazzatorta-prediction -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,0.10370887199340012,1,mazzatorta-prediction -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207113064839383,0.022410110999451165,1,mazzatorta-prediction -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,0.1642031063051573,1,mazzatorta-prediction -CON(C(=O)Nc1ccc(cc1)Br)C,0.03130067550140176,0.0387394680026393,1,mazzatorta-prediction -CN1CN(C)CSC1=S,0.03266034652463028,0.040377923983948856,0.16666666666666666,mazzatorta-prediction -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.03316084217977319,0.1369497152781446,1,mazzatorta-prediction -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.0341788251725187,0.09995117906018544,1,mazzatorta-prediction -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288315455876,0.007526804342298486,1,mazzatorta-prediction -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03508230910777224,0.04261363346757391,1,mazzatorta-prediction -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03798219426521996,0.05285113139249019,1,mazzatorta-prediction -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.02067135597373707,1,mazzatorta-prediction -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.06648016528067341,1,mazzatorta-prediction -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.042491175292669145,0.015728201435628038,1,mazzatorta-prediction -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045140176541360745,0.14012611236267028,1,mazzatorta-prediction -CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,0.051165604885929104,0.16666666666666666,mazzatorta-prediction -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,0.00947421966200617,1,mazzatorta-prediction -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,0.024853325579571102,1,mazzatorta-prediction -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05375006811431045,0.3245236375490794,1,mazzatorta-prediction -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,0.2578692001802692,1,mazzatorta-prediction -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,0.11723725716301076,1,mazzatorta-prediction -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,0.06951066613764371,1,mazzatorta-prediction -OC(=O)COc1ccc(cc1C)Cl,0.057322598023636456,0.05445622621994636,1,mazzatorta-prediction -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.057576722828150476,0.20212320440807913,1,mazzatorta-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.017235945805185275,1,mazzatorta-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,0.034056779441515854,1,mazzatorta-prediction -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06061453423316249,0.059446571641332435,1,mazzatorta-prediction -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.06267621846158328,0.07458280632191285,1,mazzatorta-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06288907725176857,0.2264254561251038,1,mazzatorta-prediction -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,0.04291166973357382,1,mazzatorta-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06690994773808298,0.040528628452314384,1,mazzatorta-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758613754894155,0.06365856284683262,1,mazzatorta-prediction -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06839527058523667,0.13831022672047752,1,mazzatorta-prediction -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,0.09394776953418806,1,mazzatorta-prediction -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0721330354641874,0.04466802484258431,1,mazzatorta-prediction -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,0.052337960737326904,1,mazzatorta-prediction -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,0.16221937215111784,1,mazzatorta-prediction -CCNc1nc(NC(C)C)nc(n1)Cl,0.07789199862212233,0.0530395654639936,1,mazzatorta-prediction -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.08117223892684251,0.2689999596587689,1,mazzatorta-prediction -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827758354922366,0.0217719179484974,1,mazzatorta-prediction -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,0.07314761133650725,1,mazzatorta-prediction -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.06511854133132516,1,mazzatorta-prediction -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783443947180365,0.07509600041356941,1,mazzatorta-prediction -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,0.1398966039294415,1,mazzatorta-prediction -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,0.058271163381068254,1,mazzatorta-prediction -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.09583741068272783,0.05722075950509786,1,mazzatorta-prediction -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967821447110451,0.020745537156134766,1,mazzatorta-prediction -COP(=O)(NC(=O)C)SC,0.10236623790044716,0.01603420284847195,1,mazzatorta-prediction -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.11086164698737522,0.08848370769665356,1,mazzatorta-prediction -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045292283465,0.0369855483661329,1,mazzatorta-prediction -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.11516531274058425,0.05584570953801489,1,mazzatorta-prediction -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412602138191925,0.26940550668026203,1,mazzatorta-prediction -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12855945536132327,0.05314229228135397,1,mazzatorta-prediction -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.1367492600870436,0.8007493146491557,1,mazzatorta-prediction -c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,0.06053075972454769,1,mazzatorta-prediction -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,0.5248637450337764,1,mazzatorta-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.15013314047110002,0.017186299494700404,1,mazzatorta-prediction -Cc1cccc2c1n1cnnc1s2,0.1506048130761757,0.5255899798851918,1,mazzatorta-prediction -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15174119992085178,0.35545219964034264,1,mazzatorta-prediction -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.15338553104123837,0.1270677771191105,1,mazzatorta-prediction -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925188118618,0.1437301851817713,1,mazzatorta-prediction -c1ccc(cc1)Nc1ccccc1,0.16546268922726798,0.30032200743117654,1,mazzatorta-prediction -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,0.024541035827570765,1,mazzatorta-prediction -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.1767866659490005,0.0434822264129367,1,mazzatorta-prediction -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18559079091504613,0.1739298872266669,1,mazzatorta-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20017699986539617,0.142337016902528,1,mazzatorta-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068313193675311,0.188105627243586,1,mazzatorta-prediction -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666838084755125,0.08899189256538591,1,mazzatorta-prediction -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.2198425631222415,0.056357793591707304,1,mazzatorta-prediction -CNC(=O)Oc1ccccc1OC(C)C,0.23417894234275483,0.06370353086320013,1,mazzatorta-prediction -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.2408184692696632,0.2246734303430016,1,mazzatorta-prediction -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443853488009,0.06808330607768283,1,mazzatorta-prediction -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,0.06221038764609867,1,mazzatorta-prediction -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.2594374890563992,0.04044915666609474,1,mazzatorta-prediction -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.27189561466298434,0.2825970996116866,1,mazzatorta-prediction -OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,0.041293632648700326,1,mazzatorta-prediction -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.2921073325236663,0.025399859207357336,1,mazzatorta-prediction -CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,0.14826054249092452,1,mazzatorta-prediction -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170568268957544,0.0593709579799201,1,mazzatorta-prediction -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207588849423984,0.1364078153236936,1,mazzatorta-prediction -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.3169092998307417,0.1194525860672606,0.14814814814814814,mazzatorta-prediction -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935301892961466,0.07976114599708196,1,mazzatorta-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,0.0673352234226783,1,mazzatorta-prediction -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 -Cn1ccc(cc1)c1ccn(cc1)C,0.019100264469901956,mazzatorta -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 -CCP(=S)(Sc1ccccc1)OCC,0.020298035239500172,mazzatorta -ClC=C,0.020800592400871575,mazzatorta -Clc1cccc(c1)c1ccccc1,0.021202965065040626,mazzatorta -CNC(=O)CSP(=S)(OC)OC,0.02180954301853846,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337,mazzatorta -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,mazzatorta -OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,mazzatorta -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 -OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.023460058312320942,mazzatorta -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 -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 -CCNc1nc(NCC)nc(n1)Cl,0.026282293252075754,mazzatorta -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026531991066147967,mazzatorta -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157,mazzatorta -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 -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 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.02821118623185781,mazzatorta -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 -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 -Nc1ncn[nH]1,0.029733601205328832,mazzatorta -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,mazzatorta -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614325062739264,mazzatorta -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.03201059303080734,mazzatorta -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.03228091610123117,mazzatorta -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 -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 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.03408246361134649,mazzatorta -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 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.03566479582586673,mazzatorta -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.03679735812631385,mazzatorta -CC(Cc1ccccc1)N,0.036980547196719206,mazzatorta -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 -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 -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 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,mazzatorta -ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.04297243667696324,mazzatorta -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 -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 -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 -[O-][Br](=O)=O,0.047692690196102956,mazzatorta -CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,mazzatorta -CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta -Cc1cccc(c1O)C,0.04911414454620167,mazzatorta -CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,mazzatorta -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050108966959550236,mazzatorta -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,mazzatorta -CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.05056765552287047,mazzatorta -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta -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 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta -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 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436074592710235,mazzatorta -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 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,mazzatorta -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 -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 -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,0.05706818876652619,mazzatorta -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058364575374860554,mazzatorta -Nc1ncn[nH]1,0.059467202410657664,mazzatorta -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,mazzatorta -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,mazzatorta -CNC(=O)ON=C(SC)C,0.061648442359631114,mazzatorta -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.06174515112035177,mazzatorta -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 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351,mazzatorta -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,mazzatorta -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,mazzatorta -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(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 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.0664943030028045,mazzatorta -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta -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 -CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.07234386441112595,mazzatorta -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 -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,mazzatorta -CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.07537743365466734,mazzatorta -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 -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 -ClCCP(=O)(O)O,0.08304843107672291,mazzatorta -COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.0832475217878744,mazzatorta -CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08392957349588569,mazzatorta -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 -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 -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 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,mazzatorta -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.09362507489225783,mazzatorta -IC(=C(I)I)I,0.09404873168890004,mazzatorta -Nc1ccc(cc1)Cl,0.09798423692306293,mazzatorta -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.09868947363194906,mazzatorta -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 -[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 -ClCC(=O)N(c1ccccc1)C(C)C,0.10865048725491992,mazzatorta -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 -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 -CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta -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 -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 -CNC(=O)ON=C(SC)C,0.12329688471926223,mazzatorta -CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.1253592168358431,mazzatorta -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,mazzatorta -CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992280391195832,mazzatorta -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 -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 -COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136381415796706,mazzatorta -ClC(=C)Cl,0.14441434207714035,mazzatorta -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882,mazzatorta -CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14692519722320194,mazzatorta -c1ccc(cc1)Nc1ccccc1,0.14773454395291782,mazzatorta -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 -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(=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 -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.15549919159080278,mazzatorta -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,mazzatorta -CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.1603572605822803,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 -CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.1687700797289615,mazzatorta -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 -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 -CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.17563456769307506,mazzatorta -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta -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 -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 -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 -Nc1ccc(c(c1)N)O,0.2013846888993215,mazzatorta -C=Cc1ccccc1,0.20163396483810905,mazzatorta -O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20422574060250331,mazzatorta -ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058487877925733,mazzatorta -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,mazzatorta -CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902317939829427,mazzatorta -COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22374845318219344,mazzatorta -Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22461542255370148,mazzatorta -O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355,mazzatorta -CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.2389478027971563,mazzatorta -CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,mazzatorta -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,mazzatorta -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 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,mazzatorta -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,mazzatorta -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 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,mazzatorta -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,mazzatorta -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,mazzatorta -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 -CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133493788161053,mazzatorta -CNC(=O)Oc1cc(C)cc(c1C)C,0.30635114568601185,mazzatorta -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 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209,mazzatorta -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 -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 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,mazzatorta -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 -COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,mazzatorta -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.3961177430023906,mazzatorta -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 -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 -CCSC(=O)N(CC(C)C)CC(C)C,0.4600420791288938,mazzatorta -Cc1cc(N)c(cc1C)C,0.46595489467866197,mazzatorta -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 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta -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 -CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.5120902983161549,mazzatorta -COc1c(Cl)ccc(c1C(=O)O)Cl,0.520273850439093,mazzatorta -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,mazzatorta -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 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.546052144921948,mazzatorta -CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.5466515334085721,mazzatorta -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 -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 -COc1cc(Cl)c(cc1Cl)OC,0.6037074787089276,mazzatorta -NC1CCCCC1,0.6049965454697254,mazzatorta -OC(=O)C1C2CCC(C1C(=O)O)O2,0.6177415369409439,mazzatorta -ClCCl,0.6190792744080069,mazzatorta -O=Cc1ccco1,0.624453213155231,mazzatorta -CN(C(=O)Nc1ccc(cc1)Cl)C,0.6292491939569526,mazzatorta -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 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,mazzatorta -CCCCOCC(OCC(O)C)C,0.6726932978936081,mazzatorta -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 -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,mazzatorta -ClC(Br)Cl,0.7935120501519148,mazzatorta -OC(C(Cl)(Cl)Cl)O,0.8161882413029702,mazzatorta -Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.8431459792705229,mazzatorta -CCOC(=O)C1OC1(C)c1ccccc1,0.8485352051922984,mazzatorta -CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.8611255282660666,mazzatorta -OCCn1c(C)ncc1[N+](=O)[O-],0.8764039114257128,mazzatorta -COP(=O)OC,0.9086866261501474,mazzatorta -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 -Oc1cccc2c1nccc2,0.9851335765350275,mazzatorta -CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.9949124950582696,mazzatorta -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 -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 -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,mazzatorta -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 -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1807966969350603,mazzatorta -CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1967534090558043,mazzatorta -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 -CC1=CC(=O)CC(C1)(C)C,1.295160023171064,mazzatorta -C[N]1(C)CCCCC1,1.3133857473480115,mazzatorta -OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3277652171188237,mazzatorta -Oc1ccc(c(c1)C(C)(C)C)O,1.3536524792656537,mazzatorta -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 -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 -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 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.743505808935165,mazzatorta -OC(=O)CNCP(=O)(O)O,1.7743806406081915,mazzatorta -COc1ccc(c(c1)OC)N,1.8018201517132568,mazzatorta -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 -Clc1ccc(cc1)Cl,2.0407891160090657,mazzatorta -CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556100397968727,mazzatorta -c1ccc(cc1)c1ccccc1OCC1CO1,2.209744922072461,mazzatorta -ClCC[N](C)(C)C,2.2427665071284903,mazzatorta -CC=Cc1ccc(cc1)OC,2.3211612715861247,mazzatorta -CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,mazzatorta -COC(=O)c1ccccc1O,2.366127776683809,mazzatorta -CCOC(=O)C=C,2.477130986890983,mazzatorta -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 -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 -ClCCP(=O)(O)O,3.0866333550182015,mazzatorta -Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.127347059508829,mazzatorta -CCCOC(=O)NCCCN(C)C,3.611885866531256,mazzatorta -CCOP(=O)O,3.6347465046005896,mazzatorta -Oc1ccccc1,3.655248831064175,mazzatorta -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 -S=c1sc2c([nH]1)cccc2,4.484270077422418,mazzatorta -CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042,mazzatorta -Oc1ccccc1c1ccccc1,5.875192118782284,mazzatorta -OC(=O)CNCP(=O)(O)O,5.914602135360638,mazzatorta -CCOc1ccc(cc1N)NC(=O)C,6.1010029534002825,mazzatorta -Nc1ccc(cc1)O,6.286318149278613,mazzatorta -NC(=S)NNC(=S)N,6.303842268414009,mazzatorta -NC(=O)c1cnccn1,6.408762052980724,mazzatorta -OCCO,6.44456130582279,mazzatorta -OC(=O)c1ccc(cc1N)N(=O)=O,6.506215164982792,mazzatorta -Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.729846937340625,mazzatorta -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,0.00013725,mazzatorta +CCSCCSP(=S)(OCC)OCC,0.00014577,mazzatorta +CCOP(=S)(SCSC(C)(C)C)OCC,0.00017335,mazzatorta +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 +ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00032816,mazzatorta +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 +ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.00061009,mazzatorta +CCSCSP(=S)(OCC)OCC,0.00061449,mazzatorta +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 +CCSCCSP(=S)(OCC)OCC,0.00080174,mazzatorta +c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.00085711,mazzatorta +CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,mazzatorta +COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.00094982,mazzatorta +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 +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(=S)(Oc1ccc(cc1)N(=O)=O)OCC,0.001442,mazzatorta +CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.0014476,mazzatorta +CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,0.0015396,mazzatorta +COC(=O)C=C(OP(=O)(OC)OC)C,0.0015615,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0016168,mazzatorta +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,mazzatorta +ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377,mazzatorta +CNC(=O)CCSCCSP(=O)(OC)OC,0.0018793,mazzatorta +CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020165,mazzatorta +COP(=O)(SC)N,0.0020549,mazzatorta +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 +S=C1NCCN1,0.0024472,mazzatorta +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025869,mazzatorta +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 +CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,0.0029166,mazzatorta +c1ccn2c(c1)c1ccccn1CC2,0.0029334,mazzatorta +c1ccn2c(c1)c1ccccn1CC2,0.0029848,mazzatorta +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 +CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,0.0041717,mazzatorta +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)(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 +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 +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 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,mazzatorta +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 +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 +Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0073074,mazzatorta +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 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0081305,mazzatorta +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,mazzatorta +Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.0082464,mazzatorta +[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 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,mazzatorta +COP(=O)(OC=C(Cl)Cl)OC,0.0097296,mazzatorta +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 +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 +CCSC(=O)N1CCCCCC1,0.010678,mazzatorta +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713,mazzatorta +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(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 +Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,0.012288,mazzatorta +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 +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 +CCN(C(=O)SCC)C1CCCCC1,0.01393,mazzatorta +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 +CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,0.014958,mazzatorta +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 +ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015817,mazzatorta +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 +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,mazzatorta +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 +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 +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 +CCP(=S)(Sc1ccccc1)OCC,0.020298,mazzatorta +ClC=C,0.020801,mazzatorta +Clc1cccc(c1)c1ccccc1,0.021203,mazzatorta +CNC(=O)CSP(=S)(OC)OC,0.02181,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022531,mazzatorta +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022599,mazzatorta +OC(=O)COc1ccc(cc1Cl)Cl,0.022621,mazzatorta +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 +OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.02346,mazzatorta +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 +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 +CCNc1nc(NCC)nc(n1)Cl,0.026282,mazzatorta +CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.026532,mazzatorta +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813,mazzatorta +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 +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 +CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,0.028211,mazzatorta +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 +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 +Nc1ncn[nH]1,0.029734,mazzatorta +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,mazzatorta +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.031614,mazzatorta +Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,0.032011,mazzatorta +CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,0.032281,mazzatorta +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 +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 +CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,0.034082,mazzatorta +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 +CCCSP(=S)(Oc1ccc(cc1)SC)OCC,0.035665,mazzatorta +N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,0.036797,mazzatorta +CC(Cc1ccccc1)N,0.036981,mazzatorta +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 +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 +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 +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,mazzatorta +ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.042972,mazzatorta +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 +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 +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 +[O-][Br](=O)=O,0.047693,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04783,mazzatorta +CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,mazzatorta +Cc1cccc(c1O)C,0.049114,mazzatorta +CN(C(=S)SSC(=S)N(C)C)C,0.04991,mazzatorta +COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.050109,mazzatorta +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,mazzatorta +CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.050568,mazzatorta +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051619,mazzatorta +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,mazzatorta +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 +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.052458,mazzatorta +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 +NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,0.053436,mazzatorta +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 +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,mazzatorta +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 +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 +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 +CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.058365,mazzatorta +Nc1ncn[nH]1,0.059467,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,mazzatorta +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,mazzatorta +CNC(=O)ON=C(SC)C,0.061648,mazzatorta +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.061745,mazzatorta +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 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.063028,mazzatorta +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.063892,mazzatorta +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,mazzatorta +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(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 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.065975,mazzatorta +[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.066494,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.068222,mazzatorta +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 +CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.072344,mazzatorta +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 +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,mazzatorta +CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.075377,mazzatorta +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 +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 +ClCCP(=O)(O)O,0.083048,mazzatorta +COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.083248,mazzatorta +CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.08393,mazzatorta +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 +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 +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 +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09346,mazzatorta +Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,0.093625,mazzatorta +IC(=C(I)I)I,0.094049,mazzatorta +Nc1ccc(cc1)Cl,0.097984,mazzatorta +Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.098689,mazzatorta +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 +[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 +ClCC(=O)N(c1ccccc1)C(C)C,0.10865,mazzatorta +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 +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 +CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,mazzatorta +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 +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 +CNC(=O)ON=C(SC)C,0.1233,mazzatorta +CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.12536,mazzatorta +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,mazzatorta +CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.12992,mazzatorta +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 +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 +COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.14136,mazzatorta +ClC(=C)Cl,0.14441,mazzatorta +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566,mazzatorta +CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.14693,mazzatorta +c1ccc(cc1)Nc1ccccc1,0.14773,mazzatorta +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 +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 +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 +COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.1555,mazzatorta +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,mazzatorta +CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.16036,mazzatorta +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 +CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.16877,mazzatorta +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 +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 +CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.17563,mazzatorta +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,mazzatorta +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 +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 +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 +Nc1ccc(c(c1)N)O,0.20138,mazzatorta +C=Cc1ccccc1,0.20163,mazzatorta +O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.20423,mazzatorta +ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.21058,mazzatorta +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,mazzatorta +CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.21902,mazzatorta +COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.22375,mazzatorta +Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.22462,mazzatorta +O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22991,mazzatorta +CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.23895,mazzatorta +CNC(=O)Oc1ccccc1OC(C)C,0.23896,mazzatorta +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,mazzatorta +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 +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,mazzatorta +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.26909,mazzatorta +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 +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.28052,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.28533,mazzatorta +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547,mazzatorta +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 +CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.30133,mazzatorta +CNC(=O)Oc1cc(C)cc(c1C)C,0.30635,mazzatorta +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 +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.33268,mazzatorta +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 +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 +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852,mazzatorta +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 +COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,mazzatorta +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.39612,mazzatorta +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 +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 +CCSC(=O)N(CC(C)C)CC(C)C,0.46004,mazzatorta +Cc1cc(N)c(cc1C)C,0.46595,mazzatorta +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 +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,mazzatorta +Cn1n(C)c(cc1c1ccccc1)c1ccccc1,0.49534,mazzatorta +OC(=O)C(Oc1cccc(c1)Cl)C,0.49846,mazzatorta +COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.49949,mazzatorta +ClC(Cl)Cl,0.50261,mazzatorta +CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.51209,mazzatorta +COc1c(Cl)ccc(c1C(=O)O)Cl,0.52027,mazzatorta +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,mazzatorta +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,0.52958,mazzatorta +COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.54605,mazzatorta +CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.54665,mazzatorta +Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.54821,mazzatorta +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.54949,mazzatorta +Nc1ccc(c(c1)N(=O)=O)N,0.56811,mazzatorta +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.56902,mazzatorta +ClCCl,0.5887,mazzatorta +NC1CCCCC1,0.58987,mazzatorta +COc1cc(Cl)c(cc1Cl)OC,0.60371,mazzatorta +NC1CCCCC1,0.605,mazzatorta +OC(=O)C1C2CCC(C1C(=O)O)O2,0.61774,mazzatorta +ClCCl,0.61908,mazzatorta +O=Cc1ccco1,0.62445,mazzatorta +CN(C(=O)Nc1ccc(cc1)Cl)C,0.62925,mazzatorta +ClC(C(Cl)Cl)Cl,0.64343,mazzatorta +COC(=O)c1ccc(cc1)C(=O)OC,0.64372,mazzatorta +Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.64597,mazzatorta +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,mazzatorta +CCCCOCC(OCC(O)C)C,0.67269,mazzatorta +CC1OC(C)OC(C1)OC(=O)C,0.71759,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,mazzatorta +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.73869,mazzatorta +COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.75292,mazzatorta +O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.75436,mazzatorta +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,mazzatorta +ClC(Br)Cl,0.79351,mazzatorta +OC(C(Cl)(Cl)Cl)O,0.81619,mazzatorta +Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.84315,mazzatorta +CCOC(=O)C1OC1(C)c1ccccc1,0.84854,mazzatorta +CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.86113,mazzatorta +OCCn1c(C)ncc1[N+](=O)[O-],0.8764,mazzatorta +COP(=O)OC,0.90869,mazzatorta +OCCNc1ccc(cc1OCCO)N(=O)=O,0.94539,mazzatorta +O=N(=O)c1cccc2c1cccc2,0.95283,mazzatorta +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,mazzatorta +Oc1cccc2c1nccc2,0.98513,mazzatorta +CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.99491,mazzatorta +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,1.01,mazzatorta +ClCCP(=O)(O)O,1.0381,mazzatorta +ClCC[N+](C)(C)C,1.0602,mazzatorta +Clc1ccccc1,1.0661,mazzatorta +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897,mazzatorta +O=C1CCCCCN1,1.1047,mazzatorta +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,mazzatorta +COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.1194,mazzatorta +ClC#N,1.1388,mazzatorta +C#N,1.1471,mazzatorta +BrC#N,1.1518,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1593,mazzatorta +Oc1ccc(cc1Cl)C(C)(C)C,1.1697,mazzatorta +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1808,mazzatorta +CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,1.1968,mazzatorta +OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,1.2093,mazzatorta +FC(Cl)(Cl)F,1.2406,mazzatorta +CC1=CC(=O)CC(C1)(C)C,1.2952,mazzatorta +C[N]1(C)CCCCC1,1.3134,mazzatorta +OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,1.3278,mazzatorta +Oc1ccc(c(c1)C(C)(C)C)O,1.3537,mazzatorta +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,1.4097,mazzatorta +CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,1.5047,mazzatorta +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5062,mazzatorta +Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.5311,mazzatorta +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465,mazzatorta +c1ccc(cc1)c1ccccc1,1.6212,mazzatorta +NCC(c1ccc(cc1)O)O,1.6321,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.686,mazzatorta +ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.7435,mazzatorta +OC(=O)CNCP(=O)(O)O,1.7744,mazzatorta +COc1ccc(c(c1)OC)N,1.8018,mazzatorta +CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,1.9137,mazzatorta +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,mazzatorta +Clc1ccc(cc1)Cl,2.0408,mazzatorta +CCCCOC(=O)c1ccccc1C(=O)OCCCC,2.1556,mazzatorta +c1ccc(cc1)c1ccccc1OCC1CO1,2.2097,mazzatorta +ClCC[N](C)(C)C,2.2428,mazzatorta +CC=Cc1ccc(cc1)OC,2.3212,mazzatorta +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,mazzatorta +COC(=O)c1ccccc1O,2.3661,mazzatorta +CCOC(=O)C=C,2.4771,mazzatorta +FC(Cl)(Cl)Cl,2.5406,mazzatorta +C=O,2.731,mazzatorta +C=Cc1ccccc1,2.7365,mazzatorta +CCc1ccccc1,2.741,mazzatorta +CC(c1ccccc1)C,2.7539,mazzatorta +CC(=C)C(=O)O,2.8807,mazzatorta +CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,2.9826,mazzatorta +ClCCP(=O)(O)O,3.0866,mazzatorta +Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.1273,mazzatorta +CCCOC(=O)NCCCN(C)C,3.6119,mazzatorta +CCOP(=O)O,3.6347,mazzatorta +Oc1ccccc1,3.6552,mazzatorta +CC1CCC(C(C1)O)C(C)C,3.7948,mazzatorta +C=Cc1ccccc1,3.8406,mazzatorta +CCc1ccccc1,3.8431,mazzatorta +CC(c1ccccc1)C,3.8439,mazzatorta +COc1ccc(cc1)N,3.8489,mazzatorta +OCCO,4.0279,mazzatorta +CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,4.0479,mazzatorta +CCCOC(=O)c1cc(O)c(c(c1)O)O,4.0716,mazzatorta +CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,4.2306,mazzatorta +COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,4.3084,mazzatorta +O=c1ccc(=O)[nH][nH]1,4.4608,mazzatorta +S=c1sc2c([nH]1)cccc2,4.4843,mazzatorta +CC(OC(=O)Nc1cccc(c1)Cl)C,4.6803,mazzatorta +Oc1ccccc1c1ccccc1,5.8752,mazzatorta +OC(=O)CNCP(=O)(O)O,5.9146,mazzatorta +CCOc1ccc(cc1N)NC(=O)C,6.101,mazzatorta +Nc1ccc(cc1)O,6.2863,mazzatorta +NC(=S)NNC(=S)N,6.3038,mazzatorta +NC(=O)c1cnccn1,6.4088,mazzatorta +OCCO,6.4446,mazzatorta +OC(=O)c1ccc(cc1N)N(=O)=O,6.5062,mazzatorta +Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,6.7298,mazzatorta +ClCC(=O)c1ccc(cc1)NC(=O)C,7.4653,mazzatorta +COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],7.5319,mazzatorta +O=C1OC(=O)c2c1cccc2,8.0005,mazzatorta +CCCOC(=O)c1ccc(cc1)O,8.3241,mazzatorta +OCC(C1OC(=O)C(=C1O)O)O,8.8233,mazzatorta +CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,8.9199,mazzatorta +O=C1CCCCC1,9.2722,mazzatorta +OC(=O)C=CC(=O)O,9.3132,mazzatorta +COC(=O)c1ccc(cc1)O,9.8589,mazzatorta +COC(=O)c1ccccc1C(=O)OC,10.3,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,10.508,mazzatorta +P12P3P1P23,11.881,mazzatorta +OCCO,14.822,mazzatorta +OCCO,16.111,mazzatorta +CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,mazzatorta +OCC(C1OC(=O)C(=C1O)O)O,17.323,mazzatorta +[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,mazzatorta +O=C1NS(=O)(=O)c2c1cccc2,19.663,mazzatorta +CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,mazzatorta +CCOC(=O)c1ccccc1C(=O)OCC,19.956,mazzatorta +OC(=O)c1ccccc1N,20.06,mazzatorta +OCCO,32.223,mazzatorta +OCC(CO)O,74.739,mazzatorta 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 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,0.08332310268057162 -COP(=O)(SC)N,0.002054854991717517,0.0020548549325897737 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,0.0016527259802523342 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.003445751195813495,0.0033630532459809582 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449,0.004149211896481245 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004713372383210075,0.0039030031199302137 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027,0.004681695305160139 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005274306112287868,0.0035601567181414275 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924,0.0636200517424888 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344,0.005601648122412352 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408,0.023779877474022784 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,0.006820319575237628 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,0.00920904883059355 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775,0.008508644649457775 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449,0.01228727229779905 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,0.009886227162529472 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361,0.003100456591840454 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,0.04157699893895499 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658,0.12545469800745823 -COP(=O)(OC=C(Cl)Cl)OC,0.010068978612765365,0.010408382170442241 -CCCSP(=O)(SCCC)OCC,0.011141416681473747,0.006065882533527741 -CNC(=O)CSP(=S)(OC)OC,0.011450010084732691,0.000872381733741038 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.011992948803251567,0.01642869699075557 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274,0.010428101697378017 -N#Cc1c(Cl)cccc1Cl,0.014533918736325764,0.0186034162597095 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.08141821878808377 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,0.05030195369030707 -ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233,0.01616065190994549 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01672571818640967,0.05707983190600125 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,0.017185417014945824 -OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302,1.2637552440957067 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,0.016680921188449865 -OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,0.0947069010825298 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.022450559378137468,0.04835505096829608 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922,0.02072868120754643 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169,0.4023390123323988 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026276896280264014,0.007293179580314936 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.026692119922880408,0.0068777238395693234 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.030365547751564796,0.005938151689011985 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,0.08196801536106943 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528,0.042646674541424644 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185,0.036799624938222635 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03400568081866287,0.20067507097305953 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015,0.15527684755838006 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.08469772512288609 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.03544887229174679 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306,0.1242747128033579 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,0.045407278177700156 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.04569504751402555,0.009139009427670286 -CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704,0.23778815168220852 -CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,0.03036190470594063 -CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,0.014357399945172603 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,0.17867678986550448 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,0.27357274077439286 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05203825886364726,0.05161859628615915 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867,0.16893203350457175 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,0.23816840526513422 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639,0.060497742776698574 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152148673385627,0.05706818624978773 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06360487171247954,0.06009909138187043 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072,1.605986191473768 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,0.10157735340683115 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06690994773808298,0.19325167158375256 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914,0.06773123883198195 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507,0.05590140200157206 -CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805,0.06393266242893511 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,0.062106180868884746 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,0.5473855891134007 -COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,0.05166319030658296 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.08272375649019124 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455,0.41719152837532353 -Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319,0.9387196585948812 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.10391366164191661,0.09203781459712614 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,0.14653013191720715 -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953,0.11151045388522976 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,0.011395676083924233 -CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,0.04636428436773443 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717,0.034848813981213346 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178,0.05350296944357954 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,0.13731668655832788 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,0.03634528529867737 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106,0.0038990829980641837 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267,1.6952764753748983 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.1560686482307559,0.14982590230152565 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843,0.15801924849469393 -Cc1cccc2c1n1cnnc1s2,0.16381576159162972,0.1373938645607217 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,0.08430066662269543 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,0.13747135609511818 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.1697708869122168,0.06904967382858089 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,0.3034972489425892 -CN1CN(C)CSC1=S,0.18486987933542975,0.027422365728598172 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,0.24799169923196304 -CNC(=O)Oc1cccc2c1cccc2,0.1878529324240324,0.2991731924668564 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804,0.2098341392275743 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725,0.22201922216305578 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.21976935578028234,0.06424027322808253 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.22010285589875195,0.041269285481015994 -CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246,0.22939978025412716 -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113,0.39446112244793224 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604,0.9318343693812976 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424,0.0186990521567307 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,0.05492821614526029 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341,0.04432099700732809 -COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219,1.3076226134187396 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343,0.4315900691721648 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,0.4553054263341003 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.44864352207850955,0.4774244272684517 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278,0.06546156290207059 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,0.07465930346752149 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.6205388929259232,0.2603236331298995 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076,0.31203800675365617 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.9419645496713847,0.5651787298028309 -ClCCP(=O)(O)O,1.0381053884590363,0.9066120392542251 -CC(OC(=O)Nc1cccc(c1)Cl)C,3.510237115113031,0.14040948460452124 -OC(=O)CNCP(=O)(O)O,5.914602135360638,5.559726007239 +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013725,0.00013497 +CCOP(=S)(SCSC(C)(C)C)OCC,0.00020802,0.0003467 +CCOP(=O)(SC(CC)C)SC(CC)C,0.00092458,0.00082103 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0016592,0.083323 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.00344575,0.0033631 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.0039030000000000002 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.0015164 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0052019,0.0046817 +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376,0.06362 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.0063413,0.02378 +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0069445,0.0092092 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905,0.0085086 +CSc1ccc(cc1C)OP(=S)(OC)OC,0.0075449,0.00071858 +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.0078255,0.0098862 +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.0093014,0.0031005 +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0099248,0.041577 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036,0.12545 +CCCSP(=O)(SCCC)OCC,0.011141,0.0060661 +CNC(=O)CSP(=S)(OC)OC,0.01145025,0.00087238 +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.011992800000000001,0.016429 +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.014483,0.010428 +N#Cc1c(Cl)cccc1Cl,0.014534,0.018603 +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.08142 +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.01602,0.050302 +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.016725999999999998,0.05708 +OC(=O)C(CCP(=O)(O)C)N,0.019323,1.2638 +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396,0.016681 +OC(=O)COc1ccc(cc1C)Cl,0.019938,0.094707 +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.022450499999999998,0.048354999999999995 +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022804,0.020728999999999997 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025106,0.40234 +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026277000000000002,0.0072932 +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0266919,0.0068777 +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.030365450000000002,0.0059382 +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.033185,0.081968 +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.033318,0.042647 +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.033365,0.0368 +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.0340055,0.2006765 +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.038287,0.15528 +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.08469549999999999 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.035449 +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041277,0.12427 +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873,0.045407 +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.045695,0.00913925 +CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047558,0.23779 +CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.030362 +CON(C(=O)Nc1ccc(cc1)Br)C,0.048244,0.014357 +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.051654,0.17868 +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051835,0.27357 +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.052791,0.16893 +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.055604,0.23816864999999998 +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060731,0.060498 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.063605,0.060099 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.064239,1.606 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.064599,0.1015785 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.1932515 +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.069059,0.067731 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.069877,0.055901 +CSc1nnc(c(=O)n1N)C(C)(C)C,0.069999,0.0639325 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.073066,0.062106 +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.076026,0.54739 +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.077689,0.051663 +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.082724 +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.089696,0.41719 +Nc1nc(NC2CC2)nc(n1)N,0.090262,0.93872 +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.10391449999999999,0.092038 +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11059,0.14653 +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11396,0.011396 +CCNc1nc(NC(C)C)nc(n1)Cl,0.11591,0.046364 +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1275,0.034849 +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.1346,0.053503 +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618,0.13732 +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932,0.036345 +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.14037,0.0038991 +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15253,1.6953 +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.156065,0.14983 +Cc1cccc2c1n1cnnc1s2,0.16382,0.13739 +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1686,0.084301 +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1693,0.13747 +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.1697715,0.06905 +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17814,0.3035 +CN1CN(C)CSC1=S,0.18487,0.027422000000000002 +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18535,0.24799 +CNC(=O)Oc1cccc2c1cccc2,0.1878535,0.29917 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19052,0.20983 +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21767,0.22202 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.2197685,0.06424 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.220105,0.041269 +CNC(=O)Oc1ccccc1OC(C)C,0.23896,0.2294 +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23936,0.39446 +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24849,0.9318500000000001 +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.2548,0.01869895 +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.31625,0.054928 +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.36934,0.044321 +COC(=O)Nc1nc2c([nH]1)cccc2,0.39229,1.3076 +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43564,0.43159 +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44322,0.45531 +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.448645,0.47742 +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.45341,0.065462 +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.54949,0.074659 +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.620525,0.260322 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.65554,0.31204 +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.941945,0.56518 +ClCCP(=O)(O)O,1.0381,0.90661 +CC(OC(=O)Nc1cccc(c1)Cl)C,3.51025,0.14041 +OC(=O)CNCP(=O)(O)O,5.9146,5.5597 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 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,0.017344813680253365,1 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020190555530632425,0.03523100134958194,1 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,0.018009645835635024,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,0.004425660789408393,1 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.0005861906011027885,0.03191598936338135,1 -CCSCSP(=S)(OCC)OCC,0.0006144925475253195,0.001840915966735963,1 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0007185764991867223,0.005508449832284467,1 -CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477,0.008579634171466552,1 -CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,0.014593717469688315,1 -CCS(=O)CCSP(=O)(OC)OC,0.0008932752807580748,0.0015198540889657284,0.3125 -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,0.0009918273033473258,0.0018793779503536868,0.7758620689655172 -COP(=O)(SCCS(=O)(=O)CC)OC,0.0011437981092748413,0.0015198540889657284,0.3125 -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,0.0011546496256700967,0.0028270088965558233,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.0012166633663470796,0.002407097420013963,1 -CCOP(=O)(N1CCSC1=O)SC(CC)C,0.001341107599716744,0.0011515824980518601,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,0.001414591694222218,0.019307092486906843,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411,0.007657024526944333,1 -CCSCCSP(=O)(OC)OC,0.001519854088965729,0.000883234745514374,1 -COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015614663384413926,0.038332425152094556,1 -C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.0018110419025972907,0.014704825918970935,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.001988416717024977,0.012590156321812351,1 -COP(=O)(SC)N,0.0020548549325897737,0.045296304153967855,0.13333333333333333 -CCCSP(=O)(SCCC)OCC,0.002063225311384027,0.0018731882921710285,1 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.002089606472099723,0.01737984618635041,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555,0.011073447351926287,1 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.002381932321850521,0.007692682105248146,1 -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,0.0024795682583683147,0.001880233874102364,1 -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868754613179463,0.008959434615561151,1 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.002596303652874617,0.07470222573840693,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,0.014300523748580053,1 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454,0.02321316597224481,1 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,0.0033027779077186826,0.031034162092124017,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,0.009462543754698434,1 -CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.0035838244976124515,0.08761345281390893,1 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.003608862040355308,0.07470222573840693,1 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038990829980641837,0.06919651159726646,1 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,0.003907559846623587,0.09871158498928112,1 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,0.022355398180114477,1 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,0.03530064138051918,1 -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,0.006211804536307154,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.004898276703964497,0.012756681713004479,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,0.03386160134712949,1 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.005288078037050265,0.0617750690364596,1 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.005398114462735858,0.07999443961831189,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352,0.0686569170847295,1 -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950401492444,0.007657024526944333,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.005672488506643871,0.03943927185787346,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005689123251910172,0.011073447351926287,1 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.005698926618569244,0.018344682252482723,1 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985,0.04868409643292804,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,0.05532402173688333,1 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,0.05716874508521694,1 -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234,0.018493234339046313,1 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.006921775895097049,0.09426207720335626,1 -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.00703837000663162,0.017057539160016816,1 -Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.0071176254993963305,0.21775855137076283,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936,0.08327089627070684,1 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0074006409463509264,0.08321807469197018,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,0.0471479016716324,1 -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.008056334643428573,0.0003583362548250535,1 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.00817493363915869,0.060687914488021834,1 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.00821343424858256,0.06022444999031304,1 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.008385443694386083,0.037891775077278596,1 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775,0.022637038229098648,1 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,0.00913621053742932,0.055026926191950536,1 -CCCN(C(=O)SCc1ccccc1)CCC,0.009149216533940492,0.026602989294595297,1 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,0.22739182733921706,1 -CON(C(=O)Nc1ccc(cc1)Cl)C,0.00931754394759366,0.03688265812273081,1 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202,0.12399084292970325,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,0.009625729959721526,0.012480268779678033,1 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,0.005677758509221912,1 -N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,0.009892243396986886,0.1373774325740661,1 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,0.009906758425540224,0.01665216481560526,1 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,0.009909494556264633,0.07981845994371692,1 -CCCSP(=O)(SCCC)OCC,0.010068539755671456,0.004650206638789641,1 -COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,0.0015614663384413924,0.25 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017,0.12778348323867558,1 -CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.010655682947629983,0.19281355438109932,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,0.0346981875702237,1 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262,0.006900785651842258,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098,0.046116554883113524,1 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.011264301100355506,0.011573916415728037,1 -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233,0.04346838792923881,1 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197,0.08243149771542137,1 -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702,0.0444225657944749,1 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,0.01268036889326992,0.029111840582303525,1 -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,0.012734890360905185,0.004194655459081704,1 -CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,0.01286229964885329,0.002492034563523696,1 -COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.01298475189092086,0.6426764188081437,1 -COP(=O)(NC(=O)C)SC,0.013648831720059621,0.0023317481611294373,1 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,0.013701160159437661,0.03149493417295726,1 -NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.013920121360835688,0.0767015036114862,1 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,0.01409010160197152,0.09735069347835236,1 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.014105593115928905,0.02135491357652788,0.14285714285714285 -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,0.014249578440471417,0.05519865342588798,1 -CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,0.04262134693069911,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409,0.051943767855990995,1 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014686613132547533,0.04855108106681143,1 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,0.014960133059978587,0.04345047588412717,1 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,0.015124216704213374,0.03310157945598653,1 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.015162725459871818,0.058218089172169,1 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,0.015292167409562457,0.08044125093401416,1 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.015302732709143212,0.0659916700840019,1 -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.015577821917247702,0.48143700649247756,1 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.015794866515636753,0.11000206815300977,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,0.030000496093829605,1 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016105987222784814,0.1189023058328751,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,0.011528157789546231,1 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,0.04306025403236089,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,0.012566395107108207,1 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,0.053028769050118635,1 -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,0.07465412245481072,1 -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,0.16793286430045296,1 -COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129419544573026,0.2826580402554426,1 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.018195270551846183,0.04421228477468209,1 -N#Cc1c(Cl)cccc1Cl,0.0186034162597095,0.07890493307638533,1 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,0.056548471383657296,1 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469491695902355,0.01932744862005293,1 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020133908207418557,0.018285286437140467,0.2 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,0.23063198145893238,1 -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.021168377697732887,0.07893105200824276,1 -CN1CN(C)CSC1=S,0.022184384932566064,0.05143501540726455,1 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,0.0525615588790517,1 -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,0.06327057843197975,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,0.0343951090528196,1 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.022800155556897562,0.0769113775658633,1 -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,0.09470190703489169,1 -CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.02340650588512378,0.060675637920424984,1 -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557308728421166,0.08557931600835092,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.03923477121002939,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.028754208201110545,1 -OC(=O)C(Oc1ccc(cc1C)Cl)C,0.02562363979237584,0.016643468119522744,1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625059257949535,0.0660230798561165,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,0.026675554368592185,0.02509109884427809,1 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,0.026942980220700186,0.09663897903564027,1 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.027599589461626675,0.025378541876685114,1 -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,0.10035495983582812,1 -OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,0.028167056356499628,0.012381567627824417,1 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604,0.009149216533940489,0.1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,0.01260929482868455,1 -N#Cc1cc(Br)c(c(c1)Br)O,0.028889958940868102,0.029869344404748466,1 -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,0.16848705182588955,1 -C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,0.029164453292198207,0.014784205836078774,1 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.02921233570136655,0.06361277589588017,1 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497,0.007637073565493268,1 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,0.029465850912223458,0.07039595644138076,1 -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,0.2828087742644706,1 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.030226952270055448,0.1706598767161664,1 -CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063,0.052029910797683425,1 -COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.030507347552487064,0.38910433529085675,1 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.030657230461935643,0.018285286437140467,0.2 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,0.03103230485504359,0.11836501403389493,1 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,0.02071602054046362,1 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,0.029386017466380077,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.03210675757919814,0.1016500364317196,1 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.032154821211279785,0.06431687769950017,1 -CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.03224060518839999,0.11241236083791278,0.10810810810810811 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.0326520524201809,0.7659687318664031,1 -CN1CN(C)CSC1=S,0.03266034652463028,0.05143501540726455,1 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,0.03385434330908588,0.038703944827712805,1 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,0.03408246361134649,0.08953376139918832,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386,0.07298099293681495,1 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,0.034818667907167616,0.0362288141006914,1 -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346,0.21864734359359156,1 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,0.03578732146400678,0.04379943535631055,1 -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,0.07637115370975499,1 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635,0.03897860826866038,1 -C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.0369041241749624,0.09203593406976318,1 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.03744148066760202,0.0613731142050769,1 -Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.03787805062535496,0.16131302749798718,1 -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.03816748004747272,0.1637892862116553,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.03990998658130422,0.08948423022911094,1 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.039947970982482275,0.03534257976629232,0.3225806451612903 -CNC(=S)S,0.04011276528748593,0.08008768834713341,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.04042042788372036,0.12945843909761384,1 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,0.04049199977868229,0.015563764732395404,1 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.04095937862019833,0.04921201205383799,1 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,0.09057740215879534,1 -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,0.014607562266177505,1 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,0.04200781934177246,0.05498513608625931,1 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.04250965492362519,0.060687914488021834,1 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.04262807177885238,0.040276083030728126,1 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644,0.04899254563307668,1 -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698,0.009149216533940489,0.1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,0.055408460312378546,1 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,0.042917075351131324,0.046464409855751024,1 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.043148047046675374,0.056602427368467184,1 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.04326105065224025,0.013280675424547358,1 -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809,0.134338708765534,1 -[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.04460661819584039,0.04860046355249439,1 -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,0.10857645875840657,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,0.051943767855990995,1 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.04835505096829608,0.01697256463740768,1 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,0.049813316199071624,0.0631047049249134,1 -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,0.04982487508940451,0.16092687388776916,1 -CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147,0.052029910797683425,1 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,0.08103248684079799,1 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,0.023118608097902237,1 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,0.04977891267988713,1 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,0.20188678565232013,1 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976062085632144,0.09195186539535166,1 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,0.04189686717166363,1 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.052847272941488777,0.11265754814947855,0.2857142857142857 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,0.05326004956767166,0.03798066345599283,1 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,0.053352320292409515,0.056521863313852456,1 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,0.019218559674619703,1 -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,0.10390334684834944,1 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.055204779037407746,0.08269089323283962,1 -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,0.1387754887585445,1 -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,0.02298512893865435,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206,0.2350095494055934,1 -COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.05611797964648073,0.2676949335249149,1 -O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,0.05632150550177753,0.015406382072853698,1 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,0.08896364017396666,1 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,0.061911009434330255,1 -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.057470413386035736,0.1275914675240323,1 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.05932124091140686,0.0727699851914961,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.020978319280864646,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.020417506344953266,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.019365048465195316,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,0.032860975562319344,1 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574,0.1495196727139019,1 -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,0.06134969850332702,0.12306134086604247,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,0.07069517565485765,1 -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.062140866929396014,0.248120536258991,1 -Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,0.06269313377509025,0.029112705155716952,0.10416666666666667 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.06336648858092589,0.1332496670549599,1 -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888,0.008434010240467348,1 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856,0.056430499830820414,1 -CSc1nnc(c(=O)n1N)C(C)(C)C,0.06393266242893511,0.013701160159437665,0.11538461538461539 -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.06396281173215432,0.15839611977121426,1 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,0.0714520296319689,1 -O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.06493710428214157,0.021477732951960638,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,0.06084688873507753,1 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059,0.041977666914404244,1 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,0.021138552025194924,1 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,0.1279190797644839,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,0.08650638636803425,1 -CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.06981686853252955,0.11290411668826239,1 -CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.07046793589427701,0.314493998741278,1 -COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.07172655770478076,0.24864999556659206,1 -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,0.05421753035009689,1 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.07272797449373557,0.17533172033775735,1 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,0.053248039540905706,1 -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,0.1535614611373911,1 -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,0.27773056338281416,1 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.07583481070072216,0.0461951218232978,1 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859017665904088,0.04505453842232625,1 -NC(=N)NCCCCCCCCNC(=N)N,0.08102032708037427,0.04459021281877348,1 -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,0.1646969251307165,1 -Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,0.08212099927021806,0.024768757321864513,1 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124,0.06543705860142954,1 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,0.011289815763514382,1 -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,0.09817808803261632,1 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,0.08701831648543702,0.10048074651217331,1 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.08766124641710438,0.09875624800076958,1 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401,0.004737027498363926,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.08947770521301585,0.04727481758871042,1 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,0.053374219703886394,1 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,0.09210345974638111,0.011353292778411973,1 -NC(=O)c1c(Cl)cccc1Cl,0.09261856560930491,0.08591160820223859,1 -COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.09281779032399287,0.08717488588981356,1 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.09303171987631087,0.07557961997756538,1 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566,0.26870233958934475,1 -OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,0.04426982712431076,1 -Cc1nnc(c(=O)n1N)c1ccccc1,0.09643315995145703,0.14758316159354984,1 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,0.0973945952590747,0.13032534293969533,1 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.09950572862076837,0.303134327475591,1 -COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.1034404543369562,0.21197350920915925,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.10393824312956665,0.13107642839933267,1 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,0.10573252781458294,0.08851686119004981,1 -S=C1NCCNC(=S)S[Mn+2]S1,0.10855557507359069,0.038417173954574634,1 -CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,0.023699434768191727,1 -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,0.1783067523541709,0.16 -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,0.115769562707734,0.16092687388776916,1 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.11727460798675288,0.303134327475591,1 -CNC(=O)O/N=C(\SC)/C,0.11836501403389492,0.026052127905166686,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,0.017629061431206107,1 -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579,0.01659260666947232,1 -c1coc(c1)c1nc2c([nH]1)cccc2,0.12486833177320307,0.14928260732342855,1 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.1252316956521325,0.10792834060304858,1 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,0.08572873540501698,1 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712,0.05749565678663053,1 -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,0.045845688053057596,1 -[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13016764551401042,1.1362376254520026,0.23076923076923078 -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,0.5134702813140367,1 -Cc1cccc2c1n1cnnc1s2,0.1373938645607217,0.19681387136689427,1 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818,0.04812730013014119,1 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,0.02238566497087926,1 -CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,0.08671233605999264,1 -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14421924681891674,0.24337175539925646,1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.1452393166315865,0.03879388107080294,1 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.1461167287581588,0.10263505101799683,1 -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,0.024823910652283242,1 -c1ccc(cc1)Nc1ccccc1,0.14773454395291782,0.12245503297742702,1 -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,0.12640643328259163,1 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033,0.08243149771542137,1 -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282,0.28657183120817714,1 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006,0.016086093578697225,1 -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801924849469393,0.16887323351376893,1 -CC(OC(=O)Nc1ccccc1)C,0.16181616210899355,0.14633879628836383,1 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593276232681306,0.05314488180888698,1 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,0.08671261321187769,1 -Cc1ccc(c2c1cccc2)C,0.1728291127183792,0.10352660953011326,1 -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,0.019936495077846474,1 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997,0.20026950731392412,1 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.17563456769307506,0.22483093246893712,1 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,0.10612134197624272,1 -CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.1767583631976715,0.5202137438013086,1 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,0.05314189537646974,1 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,0.17901230859828976,0.030845016985805107,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,0.016307999222054163,1 -CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18091653347462547,0.8264782088052985,1 -N#CCNC(=O)c1cnccc1C(F)(F)F,0.19244308898713228,0.18396100074583865,1 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.19484459853450517,0.12123612571900029,1 -c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,0.0875690712634714,1 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2021971466240455,0.04672471563475691,1 -CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.20427010160523304,0.1924110484439188,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743,0.10359077423092204,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.2189994026791292,0.002447483645886486,1 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199225860138957,0.1280135192798158,1 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578,0.07003774391915464,1 -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.2255879747532767,0.05570688290625887,1 -CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716,0.05695835209106234,1 -CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.23278744254805916,0.2688088403129588,1 -Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.23425888009292972,0.16213639684416756,1 -Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.2389478027971563,0.19671826575084897,1 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,0.07165946917369154,1 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.24968092026794356,0.06646847904503225,1 -[S]C(=S)NCCNC(=S)S[Mn],0.2525424903682367,0.04075145933254611,1 -CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.2545841068122505,0.13075689109193567,1 -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,0.10157267923887335,1 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,0.07855841127983834,1 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,0.25962686686321285,0.04972859326379051,1 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,0.08909548105359592,1 -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.270705569703932,0.06995787809045063,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.2804534946915948,0.6959703502985611,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,0.034331532886187406,1 -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611,0.03954696343660991,1 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,0.07855841127983834,1 -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,0.0683920470541598,0.1 -CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564,0.15220135307866764,1 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],0.30012414094866885,0.03664069651809872,1 -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.3033262936121485,0.040464380681156376,1 -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,0.10177125384326928,1 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617,0.10306738554824552,1 -ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.31323206744613685,0.1388909198134489,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235,0.058379476811434815,1 -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085,0.23843829210981765,0.2 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.3315102548955885,0.1454764467989611,1 -OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,0.03674313560429932,1 -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.3670674304254852,0.07196366656054391,1 -Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.3678012132205545,0.27389970955162496,1 -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874,0.16923914313012559,1 -Cc1nnc(c(=O)n1N)c1ccccc1,0.36891864539658303,0.14647471195254017,1 -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548404132262436,0.08265962969203304,1 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,0.07120229065098448,1 -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224,0.503640251987437,0.25 -CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.39448424715427566,0.08162616264267387,1 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.394944816927872,0.04926211530037183,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,0.07991360285522836,1 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,0.05991367718355013,1 -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,0.06812573964857704,1 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,0.12243583387510579,1 -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,0.008236162894755514,1 -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.4410333629488144,0.10792834060304858,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4460202371248177,0.049224333757024806,1 -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,0.12725725033199659,1 -CSC(=O)c1cccc2c1snn2,0.4608228380460223,0.0549637606627435,1 -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,0.21177533873169335,1 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4705718098105875,0.06418396495173338,1 -ClCC[N+](C)(C)C.[Cl-],0.47447507557122687,1.261437789326052,0.2 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,0.07224143410034059,1 -CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.48316627385722294,0.005601648043851357,0.2222222222222222 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,0.4930161419173511,0.03660545255794927,1 -O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.503640251987437,0.30727385038099597,0.25 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,0.1015896148452947,1 -CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.5061016308843888,0.1015896148452947,1 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.5061481392686851,0.06860514832511305,1 -CCCOC(=O)NCCCN(C)C.Cl,0.5072793699625824,0.1014922037802734,1 -CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5116896474609399,0.2833675875893271,1 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5202976892967504,0.03331836205820965,1 -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,0.09081986063352195,1 -[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.5313410671453993,0.11705065605473255,0.23076923076923078 -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.5465743293153008,0.06711842505159077,1 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,0.048361251776754224,1 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,0.1751390284551102,1 -COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5993972829782238,1.0148375272967118,1 -COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139034987494355,0.1390796686283413,1 -O=Cc1ccco1,0.624453213155231,0.12486833177320306,0.1111111111111111 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6352758309016929,0.06875499955650785,1 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.6406279100538178,0.0659303175711405,1 -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.6543197874203039,0.3913277156537192,1 -CCCOC(=O)NCCCN(C)C.Cl,0.6674728552139242,0.1014922037802734,1 -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7047373288933002,0.18006974794657446,1 -CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.7561469746838736,0.15887585713526345,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.7795645307119917,0.370537825344271,1 -Clc1ccc(c(n1)C(=O)O)Cl,0.7812519531298828,0.28910519558310543,1 -Clc1ccc(c(n1)C(=O)O)Cl,0.7812519531298828,0.29250825632761424,1 -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,0.32172060768096433,1 -ClCC[N+](C)(C)C.[Cl-],0.7907917926187115,2.8607832080275912,0.2 -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241033622809132,0.35721426039200926,1 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,0.3802071151378962,1 -ClCC[N+](C)(C)C.[Cl-],0.860381470369158,1.261437789326052,0.2 -ClCCP(=O)(O)O,0.9066120392542251,4.1102099979069795,0.16666666666666666 -Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812,0.09185975434766332,1 -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,0.4032551433167842,1 -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,0.3802071151378962,1 -Cc1cc(C)nc(n1)Nc1ccccc1,1.1091497729605546,0.10587990647536236,1 -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,0.18143584072688565,1 -Oc1ccccc1c1ccccc1,1.1750384237564568,0.12270365808404284,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.1780461209768547,0.4643030652501503,1 -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894202967675005,0.3690275404021419,1 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.1967534090558043,0.10555973307076402,1 -OC(=O)Cc1cccc2c1cccc2,1.205650068257516,0.12789294483841956,1 -COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,0.06947884063218772,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3411855059279478,0.5688398904999331,1 -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.391657397996453,0.2568559278403449,0.24324324324324326 -O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,1.4120001283962829,0.16386253811184753,1 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4316432834082535,0.059544784520966634,1 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,0.18859272947054131,1 -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768,0.2428137170977884,1 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6864553664875628,0.05046250020331599,1 -O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.752821172367082,1.8740405032498018,0.35294117647058826 -C[N+]1(C)CCCCC1.[Cl-],1.790706021930536,0.10999358670499064,1 -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421,0.07580850240005735,1 -CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],1.874040503249802,0.8805851892527955,1 -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,0.14404836568635776,1 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.178589749473798,0.044494450061192195,1 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.302288500094267,0.08283257780127506,1 -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002085592886893,0.07353278767027785,1 -COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,2.5070128670931195,0.10806290920415802,1 -COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,2.5233463155295692,0.107945327220545,1 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7556956072872962,0.5237598413587932,1 -CCCOC(=O)NCCCN(C)C.Cl,3.0347765817059753,0.1014922037802734,1 -Oc1ccccc1c1ccccc1,3.119727015073393,0.13804976267570115,1 -OC(=O)CNCP(=O)(O)O,3.3121771958019575,0.700841565636653,0.16666666666666666 -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3387517363764943,0.06061841733867432,1 -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6853523538557287,0.0028016911425965685,1 -C[N+]1(C)CCCCC1.[Cl-],4.570309399255547,0.10999358670499064,1 -Clc1cc(N)c(c(n1)C(=O)O)Cl,4.830587434212229,0.6461033364698784,1 -CNC(=N[N](=O)[O])NCC1COCC1,4.900819965040488,0.13016764551401044,0.12 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,5.08765706618306,0.5851124569365994,1 -OC(=O)CNCP(=O)(O)O,5.559726007239,0.700841565636653,0.16666666666666666 -Oc1ccccc1c1ccccc1,5.875192118782284,0.15340790034125226,1 -OC(=O)CNCP(=O)(O)O,7.180326992327815,0.700841565636653,0.16666666666666666 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 @@ -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,0.0001361095787305931,0.018032363548935507,1,swiss-prediction -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719490734748,0.01846182647753877,1,swiss-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,0.000277363084031507,0.0038932756645553637,1,swiss-prediction -CCSCSP(=S)(OCC)OCC,0.0006144925543928096,0.0021391291181705988,1,swiss-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,0.0008728063120409454,0.008579634171466552,1,swiss-prediction -CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,0.014593717469688338,1,swiss-prediction -COP(=O)(SC)N,0.0020548549621536454,0.045296304153967855,0.13333333333333333,swiss-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,0.008959434615561151,1,swiss-prediction -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,0.009462543754698434,1,swiss-prediction -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211972577347,0.0209058951160662,1,swiss-prediction -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004713372383210075,0.011073447351926287,1,swiss-prediction -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049417895576815835,0.0021000613932692083,1,swiss-prediction -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005274306112287868,0.007657024526944333,1,swiss-prediction -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648043851348,0.05500615548608445,1,swiss-prediction -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.006200913183680908,0.023258622289143393,1,swiss-prediction -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,0.04843867148274346,1,swiss-prediction -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319665576013,0.056463299399384,1,swiss-prediction -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,0.049460296466489855,1,swiss-prediction -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105098020530036,0.022759394852161142,1,swiss-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.007818698763639501,0.033983552550211814,1,swiss-prediction -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,0.0206066733541471,1,swiss-prediction -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.008855868434313272,0.006594681734518869,1,swiss-prediction -CCCSP(=O)(SCCC)OCC,0.010068539755671456,0.004650206638789641,1,swiss-prediction -COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,0.0015614663384413924,0.25,swiss-prediction -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.012455788330375379,0.12778348323867558,1,swiss-prediction -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0139433514779606,0.06131182057778638,1,swiss-prediction -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.08243149771542137,1,swiss-prediction -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,0.030000496093829623,1,swiss-prediction -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,0.011528157789546231,1,swiss-prediction -N#Cc1c(Cl)cccc1Cl,0.016568667498017633,0.08955093048786876,1,swiss-prediction -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,0.01260929482868455,1,swiss-prediction -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416989653705,0.047109134838313686,1,swiss-prediction -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.018038670157326797,0.04008581787410763,1,swiss-prediction -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,0.05287343441882649,1,swiss-prediction -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.020087610909726116,0.007637073565493268,1,swiss-prediction -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02048398681663214,0.03862209230395829,1,swiss-prediction -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,0.056548471383657296,1,swiss-prediction -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,0.14037755043662448,1,swiss-prediction -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.04005668682016994,1,swiss-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025427825579407606,0.12765610432548405,1,swiss-prediction -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,0.08391380469075903,1,swiss-prediction -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.025750915471868897,0.015316912166292006,1,swiss-prediction -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.026997497601947272,0.1622542917276107,1,swiss-prediction -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,0.10035495983582815,1,swiss-prediction -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207113064839383,0.017779187285422805,1,swiss-prediction -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,0.11119329800179159,1,swiss-prediction -CON(C(=O)Nc1ccc(cc1)Br)C,0.03130067550140176,0.041158230988177856,1,swiss-prediction -CN1CN(C)CSC1=S,0.03266034652463028,0.05143501540726455,1,swiss-prediction -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.03316084217977319,0.07688860200812843,1,swiss-prediction -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.0341788251725187,0.07298099293681495,1,swiss-prediction -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288315455876,0.007407343935315931,1,swiss-prediction -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03508230910777224,0.040036364983302354,1,swiss-prediction -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03798219426521996,0.05301359850254968,1,swiss-prediction -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.02071602054046363,1,swiss-prediction -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.009149216533940489,0.1,swiss-prediction -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.042491175292669145,0.01284173174704369,1,swiss-prediction -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045140176541360745,0.1117754163784813,1,swiss-prediction -CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,0.052029910797683425,1,swiss-prediction -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,0.04977891267988713,1,swiss-prediction -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,0.019218559674619703,1,swiss-prediction -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05375006811431045,0.21177533873169335,1,swiss-prediction -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,0.07326983970840215,1,swiss-prediction -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,0.027386062506459995,1,swiss-prediction -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,0.07184435965438675,1,swiss-prediction -OC(=O)COc1ccc(cc1C)Cl,0.057322598023636456,0.0490521201449849,1,swiss-prediction -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.057576722828150476,0.1566266684371439,1,swiss-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.018130739436787953,1,swiss-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,0.027036059762033778,1,swiss-prediction -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06061453423316249,0.1495196727139019,1,swiss-prediction -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.06267621846158328,0.04346838792923878,1,swiss-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06288907725176857,0.2515974159735541,1,swiss-prediction -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,0.02176055906933658,1,swiss-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06690994773808298,0.058379476811434815,1,swiss-prediction -CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,0.013701160159437665,0.11538461538461539,swiss-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758613754894155,0.07121509909913679,1,swiss-prediction -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06839527058523667,0.12674868328005046,1,swiss-prediction -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,0.05421753035009689,1,swiss-prediction -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0721330354641874,0.04528624604587442,1,swiss-prediction -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,0.04503577382215038,1,swiss-prediction -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,0.15889707035447642,1,swiss-prediction -CCNc1nc(NC(C)C)nc(n1)Cl,0.07789199862212233,0.051943767855990995,1,swiss-prediction -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.08117223892684251,0.21864734359359156,1,swiss-prediction -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827758354922366,0.020160859255457103,1,swiss-prediction -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,0.07342623822245768,1,swiss-prediction -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.06552995555017291,1,swiss-prediction -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783443947180365,0.0706115065820919,1,swiss-prediction -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,0.07845200347176311,1,swiss-prediction -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,0.048787632528698034,1,swiss-prediction -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.09583741068272783,0.058035645801953625,1,swiss-prediction -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967821447110451,0.017069971996617916,1,swiss-prediction -COP(=O)(NC(=O)C)SC,0.10236623790044716,0.0023317481611294373,1,swiss-prediction -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.11086164698737522,0.08671261321187769,1,swiss-prediction -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045292283465,0.20342339615295477,1,swiss-prediction -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.11516531274058425,0.05500705393091043,1,swiss-prediction -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412602138191925,0.2320365574545069,1,swiss-prediction -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12855945536132327,0.029097658324682158,1,swiss-prediction -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.1367492600870436,0.5121170140168657,1,swiss-prediction -c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,0.0875690712634714,1,swiss-prediction -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,0.18693327527622422,1,swiss-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.15013314047110002,0.015809693317509144,1,swiss-prediction -Cc1cccc2c1n1cnnc1s2,0.1506048130761757,0.28403797861303787,1,swiss-prediction -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15174119992085178,0.11359098888992508,1,swiss-prediction -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.15338553104123837,0.06059577630169314,1,swiss-prediction -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925188118618,0.16887323351376893,1,swiss-prediction -c1ccc(cc1)Nc1ccccc1,0.16546268922726798,0.12245503297742702,1,swiss-prediction -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,0.019936495077846474,1,swiss-prediction -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.1767866659490005,0.042629025508833636,1,swiss-prediction -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18559079091504613,0.10390334684834952,1,swiss-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20017699986539617,0.13759637912715172,1,swiss-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068313193675311,0.13967461554721777,1,swiss-prediction -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666838084755125,0.09353524776797524,1,swiss-prediction -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.2198425631222415,0.07003774391915464,1,swiss-prediction -CNC(=O)Oc1ccccc1OC(C)C,0.23417894234275483,0.05950240879470488,1,swiss-prediction -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.2408184692696632,0.12117285527596833,1,swiss-prediction -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443853488009,0.060568960163232294,1,swiss-prediction -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,0.07855841127983834,1,swiss-prediction -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.2594374890563992,0.041544797190431366,1,swiss-prediction -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.27189561466298434,0.1870996604409719,1,swiss-prediction -OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,0.03674313560429932,1,swiss-prediction -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.2921073325236663,0.007932473192811151,1,swiss-prediction -CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,0.13169394021834496,1,swiss-prediction -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170568268957544,0.05844562040833024,1,swiss-prediction -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207588849423984,0.16698214361799124,1,swiss-prediction -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.3169092998307417,0.503640251987437,0.25,swiss-prediction -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935301892961466,0.23843829210981765,0.2,swiss-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,0.06621783334677835,1,swiss-prediction -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43361266621389954,0.11147220458900187,1,swiss-prediction -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44926154899338216,0.16073556275027356,1,swiss-prediction -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,0.07983484928350948,1,swiss-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.4837900188743661,0.12938220260072822,1,swiss-prediction -Nc1nc(NC2CC2)nc(n1)N,0.5144905821145022,0.09185975434766332,1,swiss-prediction -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5170806512852409,0.0683920470541598,0.1,swiss-prediction -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,0.09081986063352195,1,swiss-prediction -O=Cc1ccco1,0.624453213155231,0.12486833177320306,0.1111111111111111,swiss-prediction -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,0.19490539203138116,1,swiss-prediction -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.7681550277825105,0.2828087742644706,1,swiss-prediction -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,0.30649366939843004,1,swiss-prediction -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,0.3802071151378962,1,swiss-prediction -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351128195663594,0.2428137170977884,1,swiss-prediction -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499546987221808,0.06899951625487367,1,swiss-prediction -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9077984526598573,0.09329533119250691,1,swiss-prediction -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,0.31288159348953604,1,swiss-prediction -ClCCP(=O)(O)O,0.9723587138566308,4.1102099979069795,0.16666666666666666,swiss-prediction -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,0.19454287979711238,1,swiss-prediction -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,0.1002087398883717,1,swiss-prediction -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,0.14404836568635776,1,swiss-prediction -CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,0.08873389182433254,1,swiss-prediction -Oc1ccccc1c1ccccc1,3.119727015073393,0.1337230195551853,1,swiss-prediction -OC(=O)CNCP(=O)(O)O,5.559726007239,0.700841565636653,0.16666666666666666,swiss-prediction 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 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020190555530632425,swiss -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 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.0005861906011027885,swiss -CCSCSP(=S)(OCC)OCC,0.0006144925475253195,swiss -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 -CCS(=O)CCSP(=O)(OC)OC,0.0008932752807580748,swiss -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 -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 -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(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411,swiss -CCSCCSP(=O)(OC)OC,0.001519854088965729,swiss -COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015614663384413926,swiss -C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.0018110419025972907,swiss -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 -COP(=O)(SC)N,0.0020548549325897737,swiss -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 -O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.002381932321850521,swiss -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,0.0025868754613179463,swiss -O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.002596303652874617,swiss -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816,swiss -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 -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245,swiss -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.004171650398342553,swiss -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139,swiss -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.004898276703964497,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,swiss -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.005288078037050265,swiss -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.005398114462735858,swiss -CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,0.005493362006308507,swiss -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,0.005603950401492444,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 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,swiss -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234,swiss -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.006921775895097049,swiss -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,0.007126618167084564,swiss -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936,swiss -CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0074006409463509264,swiss -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,swiss -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.008056334643428573,swiss -CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.00817493363915869,swiss -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.00821343424858256,swiss -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 -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 -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 -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 -OCC(CCl)O,0.009951195933270719,swiss -CCCSP(=O)(SCCC)OCC,0.010068539755671456,swiss -COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,swiss -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 -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,swiss -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098,swiss -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=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 -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 -COP(=O)(NC(=O)C)SC,0.013648831720059621,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 -NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.013920121360835688,swiss -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 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014686613132547533,swiss -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 -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 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,swiss -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 -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,0.017185417014945824,swiss -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,swiss -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,swiss -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 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,swiss -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 -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,swiss -c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.021168377697732887,swiss -CN1CN(C)CSC1=S,0.022184384932566064,swiss -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,swiss -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935,swiss -OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043,swiss -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.022800155556897562,swiss -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,swiss -CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.02340650588512378,swiss -O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557308728421166,swiss -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,swiss -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,swiss -OC(=O)C(Oc1ccc(cc1C)Cl)C,0.02562363979237584,swiss -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625059257949535,swiss -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(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 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.027599589461626675,swiss -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 -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 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163,swiss -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,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 -Nc1n[nH]cn1,0.029733601205328832,swiss -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293,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 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704,swiss -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 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.0326520524201809,swiss -CN1CN(C)CSC1=S,0.03266034652463028,swiss -FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,0.03291071649153446,swiss -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 -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(=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 -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 -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 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.03744148066760202,swiss -Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.03787805062535496,swiss -CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.03816748004747272,swiss -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 -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994,swiss -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 -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)Oc1ccccc1,0.045407278177700156,swiss -CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.04762340359884257,swiss -S=C1NCCCN1,0.04819910832192538,swiss -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,swiss -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707,swiss -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942,swiss -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,0.05161859628615915,swiss -COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296,swiss -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,swiss -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976062085632144,swiss -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.052499767865960584,swiss -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 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,swiss -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,swiss -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,swiss -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 -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss -CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.057470413386035736,swiss -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 -NC#N,0.059467202410657664,swiss -Nc1n[nH]cn1,0.059467202410657664,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,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 -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 -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 -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 -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,swiss -O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.06396281173215432,swiss -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss -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 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,swiss -CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,swiss -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195,swiss -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss -CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.06981686853252955,swiss -CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.07046793589427701,swiss -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 -CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.07272797449373557,swiss -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,swiss -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,swiss -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.07583481070072216,swiss -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859017665904088,swiss -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 -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 -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 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.08947770521301585,swiss -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,swiss -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 -COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.09950572862076837,swiss -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 -S=C1NCCNC(=S)S[Mn+2]S1,0.10855557507359069,swiss -CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss -CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.11029461661878942,swiss -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976,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,0.115769562707734,swiss -CBr,0.1158644562818127,swiss -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 -CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.11857948837239812,swiss -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,swiss -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 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823,swiss -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 -[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13016764551401042,swiss -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(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124,swiss -COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14421924681891674,swiss -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.1452393166315865,swiss -CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.1461167287581588,swiss -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,swiss -c1ccc(cc1)Nc1ccccc1,0.14773454395291782,swiss -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,swiss -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033,swiss -CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.15289184711551862,swiss -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 -CC(OC(=O)Nc1ccccc1)C,0.16181616210899355,swiss -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593276232681306,swiss -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175,swiss -Cc1ccc(c2c1cccc2)C,0.1728291127183792,swiss -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,swiss -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997,swiss -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 -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 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,swiss -CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18091653347462547,swiss -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 -c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,swiss -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2021971466240455,swiss -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 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.2189994026791292,swiss -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199225860138957,swiss -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578,swiss -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,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 -Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.2389478027971563,swiss -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 -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 -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,swiss -Nc1cnn(c(=O)c1Cl)c1ccccc1,0.270705569703932,swiss -OCC(CCl)O,0.27139624684320934,swiss -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,swiss -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083,swiss -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056,swiss -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 -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 -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 -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,swiss -OC(=O)CSc1cc(/N=c/2\sc(=O)n3n2CCCC3)c(cc1Cl)F,0.33345926123075403,swiss -OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065,swiss -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,swiss -Cc1nnc(c(=O)n1N)c1ccccc1,0.36891864539658303,swiss -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.37548404132262436,swiss -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115,swiss -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 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988,swiss -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353,swiss -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,swiss -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648,swiss -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496,swiss -CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.4410333629488144,swiss -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4460202371248177,swiss -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss -CSC(=O)c1cccc2c1snn2,0.4608228380460223,swiss -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,0.4705718098105875,swiss -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 -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 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,0.5202976892967504,swiss -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,swiss -[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.5313410671453993,swiss -COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.5465743293153008,swiss -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,swiss -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss -COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.5993972829782238,swiss -COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139034987494355,swiss -O=Cc1ccco1,0.624453213155231,swiss -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 -CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.6543197874203039,swiss -CCCOC(=O)NCCCN(C)C.Cl,0.6674728552139242,swiss -ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7047373288933002,swiss -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 -Clc1ccc(c(n1)C(=O)O)Cl,0.7812519531298828,swiss -Clc1ccc(c(n1)C(=O)O)Cl,0.7812519531298828,swiss -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,swiss -ClCC[N+](C)(C)C.[Cl-],0.7907917926187115,swiss -COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.8052269925229198,swiss -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.8241033622809132,swiss -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,swiss -ClCC[N+](C)(C)C.[Cl-],0.860381470369158,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,swiss -Oc1noc(c1)C,0.9991119005328597,swiss -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752,swiss -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,swiss -Oc1ccccc1c1ccccc1,1.1750384237564568,swiss -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,1.1780461209768547,swiss -CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],1.1894202967675005,swiss -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,1.1967534090558043,swiss -OC(=O)Cc1cccc2c1cccc2,1.205650068257516,swiss -OC(=O)C(CCP(=O)(O)C)N,1.2637552440957067,swiss -COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396,swiss -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3411855059279478,swiss -COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,1.391657397996453,swiss -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 -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 -CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.6864553664875628,swiss -O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,1.752821172367082,swiss -OC(=O)CNCP(=O)(O)O,1.7743806406081915,swiss -C[N+]1(C)CCCCC1.[Cl-],1.790706021930536,swiss -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 -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,swiss -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,2.178589749473798,swiss -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,2.302288500094267,swiss -CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,2.4002085592886893,swiss -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 -COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,2.7556956072872962,swiss -CN(NC(=O)CCC(=O)O)C,3.0342556221759884,swiss -CCCOC(=O)NCCCN(C)C.Cl,3.0347765817059753,swiss -Oc1ccccc1c1ccccc1,3.119727015073393,swiss -OC(=O)CNCP(=O)(O)O,3.3121771958019575,swiss -Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,3.3387517363764943,swiss -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],3.6853523538557287,swiss -Oc1ccc(nn1)O,4.460830164062196,swiss -C[N+]1(C)CCCCC1.[Cl-],4.570309399255547,swiss -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,swiss -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 +Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020191,swiss +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,swiss +CCOP(=S)(SCSC(C)(C)C)OCC,0.0003467,swiss +COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.00058619,swiss +CCSCSP(=S)(OCC)OCC,0.00061449,swiss +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 +CCS(=O)CCSP(=O)(OC)OC,0.00089328,swiss +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 +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 +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(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0015164,swiss +CCSCCSP(=O)(OC)OC,0.0015199,swiss +COC(=O)/C=C(/OP(=O)(OC)OC)\C,0.0015615,swiss +C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.001811,swiss +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 +COP(=O)(SC)N,0.0020549,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 +O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,0.0023819,swiss +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,swiss +O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.0025963,swiss +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0028524,swiss +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 +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,swiss +CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,0.0041717,swiss +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0046817,swiss +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,0.0048983,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.0049485,swiss +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0052881,swiss +CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0053981,swiss +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,swiss +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005604,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 +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,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 +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,swiss +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.0072932,swiss +CCNc1nc(Cl)nc(n1)NC(C)(C)C,0.0074006,swiss +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,swiss +N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0080563,swiss +CN(C(=S)S[Zn]SC(=S)N(C)C)C,0.0081749,swiss +Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.0082134,swiss +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 +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 +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 +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 +OCC(CCl)O,0.0099512,swiss +CCCSP(=O)(SCCC)OCC,0.010069,swiss +COP(=O)(OC=C(Cl)Cl)OC,0.010408,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 +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,swiss +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01087,swiss +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=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 +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 +COP(=O)(NC(=O)C)SC,0.013649,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 +NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.01392,swiss +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 +CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.014687,swiss +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 +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 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,swiss +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,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,swiss +CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,swiss +CC(NC(=S)[S])CNC(=S)S[Zn],0.017255,swiss +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 +CNC(=O)ON=C(C(=O)N(C)C)SC,0.01911,swiss +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 +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,swiss +c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.021168,swiss +CN1CN(C)CSC1=S,0.022184,swiss +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,swiss +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022599,swiss +OC(=O)COc1ccc(cc1Cl)Cl,0.022621,swiss +CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.0228,swiss +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,swiss +CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.023407,swiss +O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.023557,swiss +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,swiss +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,swiss +OC(=O)C(Oc1ccc(cc1C)Cl)C,0.025624,swiss +Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.025625,swiss +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(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 +Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,0.0276,swiss +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 +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 +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028524,swiss +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,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 +Nc1n[nH]cn1,0.029734,swiss +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030124,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 +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.031707,swiss +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 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.032652,swiss +CN1CN(C)CSC1=S,0.03266,swiss +FC(=C(F)F)CCS(=O)(=O)c1ncc(s1)Cl,0.032911,swiss +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 +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(=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 +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 +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 +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.037441,swiss +Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.037878,swiss +CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.038167,swiss +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 +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269,swiss +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 +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)Oc1ccccc1,0.045407,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.046364,swiss +C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.047623,swiss +S=C1NCCCN1,0.048199,swiss +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,swiss +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.050302,swiss +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.050475,swiss +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,swiss +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.051663,swiss +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.051897,swiss +CNC(=O)Oc1cccc(c1)/N=C/N(C)C,0.051976,swiss +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.0525,swiss +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 +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,swiss +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,swiss +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,swiss +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 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.057068,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 +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 +NC#N,0.059467,swiss +Nc1n[nH]cn1,0.059467,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,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 +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 +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 +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 +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,swiss +O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.063963,swiss +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424,swiss +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 +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,swiss +CSc1nnc(c(=O)n1N)C(C)(C)C,0.067199,swiss +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.067731,swiss +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,swiss +CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.069817,swiss +CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.070468,swiss +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 +CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.072728,swiss +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,swiss +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.074659,swiss +Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,0.075835,swiss +N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,0.07859,swiss +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 +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 +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 +CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.089478,swiss +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,swiss +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 +COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.099506,swiss +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 +S=C1NCCNC(=S)S[Mn+2]S1,0.10856,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.10942,swiss +CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.11029,swiss +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,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,0.11577,swiss +CBr,0.11586,swiss +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 +CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.11858,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12011,swiss +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 +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545,swiss +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 +[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.13017,swiss +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(OC(=O)Nc1cccc(c1)Cl)C,0.14041,swiss +COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.14422,swiss +Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,0.14524,swiss +CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.14612,swiss +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653,swiss +c1ccc(cc1)Nc1ccccc1,0.14773,swiss +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,swiss +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15043,swiss +CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.15289,swiss +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,swiss +CC(OC(=O)Nc1ccccc1)C,0.16182,swiss +C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,0.16593,swiss +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893,swiss +Cc1ccc(c2c1cccc2)C,0.17283,swiss +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,swiss +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17527,swiss +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 +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 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18016,swiss +CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.18092,swiss +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 +c1scc(n1)c1nc2c([nH]1)cccc2,0.19876,swiss +Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,0.2022,swiss +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 +O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.219,swiss +ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.22199,swiss +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22202,swiss +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,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 +Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.23895,swiss +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 +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 +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,swiss +Nc1cnn(c(=O)c1Cl)c1ccccc1,0.27071,swiss +OCC(CCl)O,0.2714,swiss +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,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 +COCCN(c1c(C)cccc1C)C(=O)CCl,0.6139,swiss +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 +ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.70474,swiss +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 +COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,1.3412,swiss +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 Binary files a/paper/figure/crossvalidation.pdf and b/paper/figure/crossvalidation.pdf differ diff --git a/paper/figure/dataset-variability.pdf b/paper/figure/dataset-variability.pdf index 4e2b0ad..3fca96d 100644 Binary files a/paper/figure/dataset-variability.pdf and b/paper/figure/dataset-variability.pdf differ diff --git a/paper/figure/functional-groups.pdf b/paper/figure/functional-groups.pdf index 65ca730..5fb3cba 100644 Binary files a/paper/figure/functional-groups.pdf and b/paper/figure/functional-groups.pdf differ diff --git a/paper/figure/test-correlation.pdf b/paper/figure/test-correlation.pdf index 835c927..8363a8b 100644 Binary files a/paper/figure/test-correlation.pdf and b/paper/figure/test-correlation.pdf differ diff --git a/paper/figure/test-prediction.pdf b/paper/figure/test-prediction.pdf index f02330e..77200bc 100644 Binary files a/paper/figure/test-prediction.pdf and b/paper/figure/test-prediction.pdf differ diff --git a/paper/functional-groups.R b/paper/functional-groups.R old mode 100755 new mode 100644 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 Binary files a/paper/loael.pdf and b/paper/loael.pdf differ 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 -- cgit v1.2.3